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ravila4/getting_chembl_ligs.ipynb

Last active April 20, 2018 21:37
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Fetching ligand activities from ChEMBL
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getting_chembl_ligs.ipynb
{
"cells": [
{
"cell_type": "code",
"execution_count": 1,
"metadata": {},
"outputs": [],
"source": [
"import pandas as pd\n",
"import numpy as np\n",
"from tqdm import *\n",
"#from tqdm import tqdm_notebook as tqdm\n",
"from chembl_webresource_client.settings import Settings\n",
"#Settings.Instance().NEW_CLIENT_URL = 'http://localhost/chemblws'\n",
"from chembl_webresource_client.new_client import new_client"
]
},
{
"cell_type": "markdown",
"metadata": {},
"source": [
"## Reading a data set"
]
},
{
"cell_type": "code",
"execution_count": 16,
"metadata": {},
"outputs": [
{
"data": {
"text/html": [
"<div>\n",
"<style scoped>\n",
" .dataframe tbody tr th:only-of-type {\n",
" vertical-align: middle;\n",
" }\n",
"\n",
" .dataframe tbody tr th {\n",
" vertical-align: top;\n",
" }\n",
"\n",
" .dataframe thead th {\n",
" text-align: right;\n",
" }\n",
"</style>\n",
"<table border=\"1\" class=\"dataframe\">\n",
" <thead>\n",
" <tr style=\"text-align: right;\">\n",
" <th></th>\n",
" <th>URL</th>\n",
" <th>Uniprot ID</th>\n",
" <th>GeneSymbol</th>\n",
" </tr>\n",
" </thead>\n",
" <tbody>\n",
" <tr>\n",
" <th>/idg/targets/Q99788</th>\n",
" <td>Q99788</td>\n",
" <td>CMKLR1</td>\n",
" <td>Chemokine-like receptor 1</td>\n",
" </tr>\n",
" <tr>\n",
" <th>/idg/targets/Q14833</th>\n",
" <td>Q14833</td>\n",
" <td>GRM4</td>\n",
" <td>Metabotropic glutamate receptor 4</td>\n",
" </tr>\n",
" <tr>\n",
" <th>/idg/targets/Q14832</th>\n",
" <td>Q14832</td>\n",
" <td>GRM3</td>\n",
" <td>Metabotropic glutamate receptor 3</td>\n",
" </tr>\n",
" <tr>\n",
" <th>/idg/targets/P28336</th>\n",
" <td>P28336</td>\n",
" <td>NMBR</td>\n",
" <td>Neuromedin-B receptor</td>\n",
" </tr>\n",
" <tr>\n",
" <th>/idg/targets/Q99835</th>\n",
" <td>Q99835</td>\n",
" <td>SMO</td>\n",
" <td>Smoothened homolog</td>\n",
" </tr>\n",
" </tbody>\n",
"</table>\n",
"</div>"
],
"text/plain": [
" URL Uniprot ID GeneSymbol\n",
"/idg/targets/Q99788 Q99788 CMKLR1 Chemokine-like receptor 1\n",
"/idg/targets/Q14833 Q14833 GRM4 Metabotropic glutamate receptor 4\n",
"/idg/targets/Q14832 Q14832 GRM3 Metabotropic glutamate receptor 3\n",
"/idg/targets/P28336 P28336 NMBR Neuromedin-B receptor\n",
"/idg/targets/Q99835 Q99835 SMO Smoothened homolog"
]
},
"execution_count": 16,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"df = pd.read_csv(\"receptor_ids/GPCRs.csv\").iloc[:, :3]\n",
"df.head()"
]
},
{
"cell_type": "markdown",
"metadata": {},
"source": [
"Let's try to get all ligands for one receptor."
]
},
{
"cell_type": "code",
"execution_count": 26,
"metadata": {},
"outputs": [
{
"ename": "TypeError",
"evalue": "'NoneType' object is not subscriptable",
"output_type": "error",
"traceback": [
"\u001b[0;31m---------------------------------------------------------------------------\u001b[0m",
"\u001b[0;31mTypeError\u001b[0m Traceback (most recent call last)",
"\u001b[0;32m<ipython-input-26-2eaab1044393>\u001b[0m in \u001b[0;36m<module>\u001b[0;34m()\u001b[0m\n\u001b[1;32m 2\u001b[0m \u001b[0mgene_name\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0;34m\"ADGRG3\"\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 3\u001b[0m \u001b[0mres\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mtarget\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mfilter\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mtarget_synonym__icontains\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0mgene_name\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m----> 4\u001b[0;31m \u001b[0mt\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mres\u001b[0m\u001b[0;34m[\u001b[0m\u001b[0;36m0\u001b[0m\u001b[0;34m]\u001b[0m\u001b[0;34m[\u001b[0m\u001b[0;34m'target_chembl_id'\u001b[0m\u001b[0;34m]\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m 5\u001b[0m \u001b[0mt\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
"\u001b[0;31mTypeError\u001b[0m: 'NoneType' object is not subscriptable"
]
}
],
"source": [
"target = new_client.target\n",
"gene_name = \"ADGRG3\"\n",
"res = target.filter(target_synonym__icontains=gene_name)\n",
"t = res[0]['target_chembl_id']\n",
"t"
]
},
{
"cell_type": "code",
"execution_count": 18,
"metadata": {},
"outputs": [
{
"data": {
"text/plain": [
"29904"
]
},
"execution_count": 18,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"activity = new_client.activity\n",
"assays = activity.filter(target_chembl_id=t)\n",
"len(assays)"
]
},
{
"cell_type": "code",
"execution_count": 19,
"metadata": {},
"outputs": [
{
"data": {
"text/plain": [
"[{'activity_comment': None, 'activity_id': 1735411, 'assay_chembl_id': 'CHEMBL864098', 'assay_description': 'Agonist activity at TSHR expressed in HEK293 EM cells measured by intracellular cAMP accumulation relative to TSH', 'assay_type': 'F', 'bao_endpoint': 'BAO_0000656', 'bao_format': 'BAO_0000219', 'bao_label': 'cell-based format', 'canonical_smiles': 'CSc1nc(c2cccc(O)c2)c3c(N)c(sc3n1)C(=O)NC(C)(C)C', 'data_validity_comment': None, 'data_validity_description': None, 'document_chembl_id': 'CHEMBL1138049', 'document_journal': 'J. Med. Chem.', 'document_year': 2006, 'ligand_efficiency': None, 'molecule_chembl_id': 'CHEMBL378091', 'parent_molecule_chembl_id': 'CHEMBL378091', 'pchembl_value': None, 'potential_duplicate': False, 'published_relation': '=', 'published_type': 'Efficacy', 'published_units': '%', 'published_value': '11.2', 'qudt_units': 'http://qudt.org/vocab/unit#Percent', 'record_id': 502431, 'src_id': 1, 'standard_flag': False, 'standard_relation': '=', 'standard_type': 'Efficacy', 'standard_units': '%', 'standard_value': '11.2', 'target_chembl_id': 'CHEMBL1963', 'target_organism': 'Homo sapiens', 'target_pref_name': 'Thyroid stimulating hormone receptor', 'target_tax_id': '9606', 'uo_units': 'UO_0000187'}, {'activity_comment': None, 'activity_id': 1735417, 'assay_chembl_id': 'CHEMBL864098', 'assay_description': 'Agonist activity at TSHR expressed in HEK293 EM cells measured by intracellular cAMP accumulation relative to TSH', 'assay_type': 'F', 'bao_endpoint': 'BAO_0000656', 'bao_format': 'BAO_0000219', 'bao_label': 'cell-based format', 'canonical_smiles': 'CSc1nc(c2cccc(F)c2)c3c(N)c(sc3n1)C(=O)NC(C)(C)C', 'data_validity_comment': None, 'data_validity_description': None, 'document_chembl_id': 'CHEMBL1138049', 'document_journal': 'J. Med. Chem.', 'document_year': 2006, 'ligand_efficiency': None, 'molecule_chembl_id': 'CHEMBL212815', 'parent_molecule_chembl_id': 'CHEMBL212815', 'pchembl_value': None, 'potential_duplicate': False, 'published_relation': '=', 'published_type': 'Efficacy', 'published_units': '%', 'published_value': '8.1', 'qudt_units': 'http://qudt.org/vocab/unit#Percent', 'record_id': 502430, 'src_id': 1, 'standard_flag': False, 'standard_relation': '=', 'standard_type': 'Efficacy', 'standard_units': '%', 'standard_value': '8.1', 'target_chembl_id': 'CHEMBL1963', 'target_organism': 'Homo sapiens', 'target_pref_name': 'Thyroid stimulating hormone receptor', 'target_tax_id': '9606', 'uo_units': 'UO_0000187'}, {'activity_comment': None, 'activity_id': 1735426, 'assay_chembl_id': 'CHEMBL864098', 'assay_description': 'Agonist activity at TSHR expressed in HEK293 EM cells measured by intracellular cAMP accumulation relative to TSH', 'assay_type': 'F', 'bao_endpoint': 'BAO_0000656', 'bao_format': 'BAO_0000219', 'bao_label': 'cell-based format', 'canonical_smiles': 'COc1cccc(c1OC)c2nc(SC)nc3sc(C(=O)NC(C)(C)C)c(N)c23', 'data_validity_comment': None, 'data_validity_description': None, 'document_chembl_id': 'CHEMBL1138049', 'document_journal': 'J. Med. Chem.', 'document_year': 2006, 'ligand_efficiency': None, 'molecule_chembl_id': 'CHEMBL377769', 'parent_molecule_chembl_id': 'CHEMBL377769', 'pchembl_value': None, 'potential_duplicate': False, 'published_relation': '=', 'published_type': 'Efficacy', 'published_units': '%', 'published_value': '3', 'qudt_units': 'http://qudt.org/vocab/unit#Percent', 'record_id': 502428, 'src_id': 1, 'standard_flag': False, 'standard_relation': '=', 'standard_type': 'Efficacy', 'standard_units': '%', 'standard_value': '3', 'target_chembl_id': 'CHEMBL1963', 'target_organism': 'Homo sapiens', 'target_pref_name': 'Thyroid stimulating hormone receptor', 'target_tax_id': '9606', 'uo_units': 'UO_0000187'}, {'activity_comment': None, 'activity_id': 1735435, 'assay_chembl_id': 'CHEMBL864098', 'assay_description': 'Agonist activity at TSHR expressed in HEK293 EM cells measured by intracellular cAMP accumulation relative to TSH', 'assay_type': 'F', 'bao_endpoint': 'BAO_0000656', 'bao_format': 'BAO_0000219', 'bao_label': 'cell-based format', 'canonical_smiles': 'COc1cccc(c1)c2nc(SC)nc3sc(C(=O)NCCc4ccccc4)c(N)c23', 'data_validity_comment': None, 'data_validity_description': None, 'document_chembl_id': 'CHEMBL1138049', 'document_journal': 'J. Med. Chem.', 'document_year': 2006, 'ligand_efficiency': None, 'molecule_chembl_id': 'CHEMBL209634', 'parent_molecule_chembl_id': 'CHEMBL209634', 'pchembl_value': None, 'potential_duplicate': False, 'published_relation': '=', 'published_type': 'Efficacy', 'published_units': '%', 'published_value': '4.3', 'qudt_units': 'http://qudt.org/vocab/unit#Percent', 'record_id': 502427, 'src_id': 1, 'standard_flag': False, 'standard_relation': '=', 'standard_type': 'Efficacy', 'standard_units': '%', 'standard_value': '4.3', 'target_chembl_id': 'CHEMBL1963', 'target_organism': 'Homo sapiens', 'target_pref_name': 'Thyroid stimulating hormone receptor', 'target_tax_id': '9606', 'uo_units': 'UO_0000187'}, '...(remaining elements truncated)...']"
]
},
"execution_count": 19,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"assays"
]
},
{
"cell_type": "code",
"execution_count": 20,
"metadata": {},
"outputs": [],
"source": [
"full_df = pd.DataFrame(list(assays))"
]
},
{
"cell_type": "code",
"execution_count": 15,
"metadata": {},
"outputs": [
{
"data": {
"text/html": [
"<div>\n",
"<style scoped>\n",
" .dataframe tbody tr th:only-of-type {\n",
" vertical-align: middle;\n",
" }\n",
"\n",
" .dataframe tbody tr th {\n",
" vertical-align: top;\n",
" }\n",
"\n",
" .dataframe thead th {\n",
" text-align: right;\n",
" }\n",
"</style>\n",
"<table border=\"1\" class=\"dataframe\">\n",
" <thead>\n",
" <tr style=\"text-align: right;\">\n",
" <th></th>\n",
" <th>activity_comment</th>\n",
" <th>activity_id</th>\n",
" <th>assay_chembl_id</th>\n",
" <th>assay_description</th>\n",
" <th>assay_type</th>\n",
" <th>bao_endpoint</th>\n",
" <th>bao_format</th>\n",
" <th>bao_label</th>\n",
" <th>canonical_smiles</th>\n",
" <th>data_validity_comment</th>\n",
" <th>...</th>\n",
" <th>standard_flag</th>\n",
" <th>standard_relation</th>\n",
" <th>standard_type</th>\n",
" <th>standard_units</th>\n",
" <th>standard_value</th>\n",
" <th>target_chembl_id</th>\n",
" <th>target_organism</th>\n",
" <th>target_pref_name</th>\n",
" <th>target_tax_id</th>\n",
" <th>uo_units</th>\n",
" </tr>\n",
" </thead>\n",
" <tbody>\n",
" <tr>\n",
" <th>0</th>\n",
" <td>None</td>\n",
" <td>1735411</td>\n",
" <td>CHEMBL864098</td>\n",
" <td>Agonist activity at TSHR expressed in HEK293 E...</td>\n",
" <td>F</td>\n",
" <td>BAO_0000656</td>\n",
" <td>BAO_0000219</td>\n",
" <td>cell-based format</td>\n",
" <td>CSc1nc(c2cccc(O)c2)c3c(N)c(sc3n1)C(=O)NC(C)(C)C</td>\n",
" <td>None</td>\n",
" <td>...</td>\n",
" <td>False</td>\n",
" <td>=</td>\n",
" <td>Efficacy</td>\n",
" <td>%</td>\n",
" <td>11.2</td>\n",
" <td>CHEMBL1963</td>\n",
" <td>Homo sapiens</td>\n",
" <td>Thyroid stimulating hormone receptor</td>\n",
" <td>9606</td>\n",
" <td>UO_0000187</td>\n",
" </tr>\n",
" <tr>\n",
" <th>1</th>\n",
" <td>None</td>\n",
" <td>1735417</td>\n",
" <td>CHEMBL864098</td>\n",
" <td>Agonist activity at TSHR expressed in HEK293 E...</td>\n",
" <td>F</td>\n",
" <td>BAO_0000656</td>\n",
" <td>BAO_0000219</td>\n",
" <td>cell-based format</td>\n",
" <td>CSc1nc(c2cccc(F)c2)c3c(N)c(sc3n1)C(=O)NC(C)(C)C</td>\n",
" <td>None</td>\n",
" <td>...</td>\n",
" <td>False</td>\n",
" <td>=</td>\n",
" <td>Efficacy</td>\n",
" <td>%</td>\n",
" <td>8.1</td>\n",
" <td>CHEMBL1963</td>\n",
" <td>Homo sapiens</td>\n",
" <td>Thyroid stimulating hormone receptor</td>\n",
" <td>9606</td>\n",
" <td>UO_0000187</td>\n",
" </tr>\n",
" <tr>\n",
" <th>2</th>\n",
" <td>None</td>\n",
" <td>1735426</td>\n",
" <td>CHEMBL864098</td>\n",
" <td>Agonist activity at TSHR expressed in HEK293 E...</td>\n",
" <td>F</td>\n",
" <td>BAO_0000656</td>\n",
" <td>BAO_0000219</td>\n",
" <td>cell-based format</td>\n",
" <td>COc1cccc(c1OC)c2nc(SC)nc3sc(C(=O)NC(C)(C)C)c(N...</td>\n",
" <td>None</td>\n",
" <td>...</td>\n",
" <td>False</td>\n",
" <td>=</td>\n",
" <td>Efficacy</td>\n",
" <td>%</td>\n",
" <td>3</td>\n",
" <td>CHEMBL1963</td>\n",
" <td>Homo sapiens</td>\n",
" <td>Thyroid stimulating hormone receptor</td>\n",
" <td>9606</td>\n",
" <td>UO_0000187</td>\n",
" </tr>\n",
" <tr>\n",
" <th>3</th>\n",
" <td>None</td>\n",
" <td>1735435</td>\n",
" <td>CHEMBL864098</td>\n",
" <td>Agonist activity at TSHR expressed in HEK293 E...</td>\n",
" <td>F</td>\n",
" <td>BAO_0000656</td>\n",
" <td>BAO_0000219</td>\n",
" <td>cell-based format</td>\n",
" <td>COc1cccc(c1)c2nc(SC)nc3sc(C(=O)NCCc4ccccc4)c(N...</td>\n",
" <td>None</td>\n",
" <td>...</td>\n",
" <td>False</td>\n",
" <td>=</td>\n",
" <td>Efficacy</td>\n",
" <td>%</td>\n",
" <td>4.3</td>\n",
" <td>CHEMBL1963</td>\n",
" <td>Homo sapiens</td>\n",
" <td>Thyroid stimulating hormone receptor</td>\n",
" <td>9606</td>\n",
" <td>UO_0000187</td>\n",
" </tr>\n",
" <tr>\n",
" <th>4</th>\n",
" <td>None</td>\n",
" <td>1735494</td>\n",
" <td>CHEMBL864098</td>\n",
" <td>Agonist activity at TSHR expressed in HEK293 E...</td>\n",
" <td>F</td>\n",
" <td>BAO_0000656</td>\n",
" <td>BAO_0000219</td>\n",
" <td>cell-based format</td>\n",
" <td>COc1cccc(c1)c2nc(SC)nc3sc(C(=O)NCc4ccccc4)c(N)c23</td>\n",
" <td>None</td>\n",
" <td>...</td>\n",
" <td>False</td>\n",
" <td>=</td>\n",
" <td>Efficacy</td>\n",
" <td>%</td>\n",
" <td>3</td>\n",
" <td>CHEMBL1963</td>\n",
" <td>Homo sapiens</td>\n",
" <td>Thyroid stimulating hormone receptor</td>\n",
" <td>9606</td>\n",
" <td>UO_0000187</td>\n",
" </tr>\n",
" <tr>\n",
" <th>5</th>\n",
" <td>None</td>\n",
" <td>1735522</td>\n",
" <td>CHEMBL864098</td>\n",
" <td>Agonist activity at TSHR expressed in HEK293 E...</td>\n",
" <td>F</td>\n",
" <td>BAO_0000656</td>\n",
" <td>BAO_0000219</td>\n",
" <td>cell-based format</td>\n",
" <td>COc1cccc(c1)c2nc(SC)nc3sc(C(=O)NCC#N)c(N)c23</td>\n",
" <td>None</td>\n",
" <td>...</td>\n",
" <td>False</td>\n",
" <td>=</td>\n",
" <td>Efficacy</td>\n",
" <td>%</td>\n",
" <td>3.6</td>\n",
" <td>CHEMBL1963</td>\n",
" <td>Homo sapiens</td>\n",
" <td>Thyroid stimulating hormone receptor</td>\n",
" <td>9606</td>\n",
" <td>UO_0000187</td>\n",
" </tr>\n",
" <tr>\n",
" <th>6</th>\n",
" <td>None</td>\n",
" <td>1735549</td>\n",
" <td>CHEMBL864098</td>\n",
" <td>Agonist activity at TSHR expressed in HEK293 E...</td>\n",
" <td>F</td>\n",
" <td>BAO_0000656</td>\n",
" <td>BAO_0000219</td>\n",
" <td>cell-based format</td>\n",
" <td>COc1cccc(c1)c2nc(SC)nc3sc(C(=O)NCCO)c(N)c23</td>\n",
" <td>None</td>\n",
" <td>...</td>\n",
" <td>False</td>\n",
" <td>=</td>\n",
" <td>Efficacy</td>\n",
" <td>%</td>\n",
" <td>2.9</td>\n",
" <td>CHEMBL1963</td>\n",
" <td>Homo sapiens</td>\n",
" <td>Thyroid stimulating hormone receptor</td>\n",
" <td>9606</td>\n",
" <td>UO_0000187</td>\n",
" </tr>\n",
" <tr>\n",
" <th>7</th>\n",
" <td>None</td>\n",
" <td>1735573</td>\n",
" <td>CHEMBL864098</td>\n",
" <td>Agonist activity at TSHR expressed in HEK293 E...</td>\n",
" <td>F</td>\n",
" <td>BAO_0000656</td>\n",
" <td>BAO_0000219</td>\n",
" <td>cell-based format</td>\n",
" <td>COc1cccc(c1)c2nc(SC)nc3sc(C(=O)NNC(=O)OC(C)(C)...</td>\n",
" <td>None</td>\n",
" <td>...</td>\n",
" <td>False</td>\n",
" <td>=</td>\n",
" <td>Efficacy</td>\n",
" <td>%</td>\n",
" <td>1.9</td>\n",
" <td>CHEMBL1963</td>\n",
" <td>Homo sapiens</td>\n",
" <td>Thyroid stimulating hormone receptor</td>\n",
" <td>9606</td>\n",
" <td>UO_0000187</td>\n",
" </tr>\n",
" <tr>\n",
" <th>8</th>\n",
" <td>None</td>\n",
" <td>1735588</td>\n",
" <td>CHEMBL864098</td>\n",
" <td>Agonist activity at TSHR expressed in HEK293 E...</td>\n",
" <td>F</td>\n",
" <td>BAO_0000656</td>\n",
" <td>BAO_0000219</td>\n",
" <td>cell-based format</td>\n",
" <td>COc1cccc(c1)c2nc(SC)nc3sc(C(=O)NNC(C)(C)C)c(N)c23</td>\n",
" <td>None</td>\n",
" <td>...</td>\n",
" <td>False</td>\n",
" <td>=</td>\n",
" <td>Efficacy</td>\n",
" <td>%</td>\n",
" <td>6.4</td>\n",
" <td>CHEMBL1963</td>\n",
" <td>Homo sapiens</td>\n",
" <td>Thyroid stimulating hormone receptor</td>\n",
" <td>9606</td>\n",
" <td>UO_0000187</td>\n",
" </tr>\n",
" <tr>\n",
" <th>9</th>\n",
" <td>None</td>\n",
" <td>1735628</td>\n",
" <td>CHEMBL864098</td>\n",
" <td>Agonist activity at TSHR expressed in HEK293 E...</td>\n",
" <td>F</td>\n",
" <td>BAO_0000656</td>\n",
" <td>BAO_0000219</td>\n",
" <td>cell-based format</td>\n",
" <td>COc1cccc(c1)c2nc(SC)nc3sc(C(=O)N(C)C)c(N)c23</td>\n",
" <td>None</td>\n",
" <td>...</td>\n",
" <td>False</td>\n",
" <td>=</td>\n",
" <td>Efficacy</td>\n",
" <td>%</td>\n",
" <td>4</td>\n",
" <td>CHEMBL1963</td>\n",
" <td>Homo sapiens</td>\n",
" <td>Thyroid stimulating hormone receptor</td>\n",
" <td>9606</td>\n",
" <td>UO_0000187</td>\n",
" </tr>\n",
" <tr>\n",
" <th>10</th>\n",
" <td>None</td>\n",
" <td>1735691</td>\n",
" <td>CHEMBL864098</td>\n",
" <td>Agonist activity at TSHR expressed in HEK293 E...</td>\n",
" <td>F</td>\n",
" <td>BAO_0000656</td>\n",
" <td>BAO_0000219</td>\n",
" <td>cell-based format</td>\n",
" <td>COc1cccc(c1)c2nc(SC)nc3sc(C(=O)NN)c(N)c23</td>\n",
" <td>None</td>\n",
" <td>...</td>\n",
" <td>False</td>\n",
" <td>=</td>\n",
" <td>Efficacy</td>\n",
" <td>%</td>\n",
" <td>6.1</td>\n",
" <td>CHEMBL1963</td>\n",
" <td>Homo sapiens</td>\n",
" <td>Thyroid stimulating hormone receptor</td>\n",
" <td>9606</td>\n",
" <td>UO_0000187</td>\n",
" </tr>\n",
" <tr>\n",
" <th>11</th>\n",
" <td>None</td>\n",
" <td>1735698</td>\n",
" <td>CHEMBL864098</td>\n",
" <td>Agonist activity at TSHR expressed in HEK293 E...</td>\n",
" <td>F</td>\n",
" <td>BAO_0000656</td>\n",
" <td>BAO_0000219</td>\n",
" <td>cell-based format</td>\n",
" <td>COc1cccc(c1)c2nc(SC)nc3sc(C(=O)N(C)C(C)(C)C)c(...</td>\n",
" <td>None</td>\n",
" <td>...</td>\n",
" <td>False</td>\n",
" <td>=</td>\n",
" <td>Efficacy</td>\n",
" <td>%</td>\n",
" <td>3.6</td>\n",
" <td>CHEMBL1963</td>\n",
" <td>Homo sapiens</td>\n",
" <td>Thyroid stimulating hormone receptor</td>\n",
" <td>9606</td>\n",
" <td>UO_0000187</td>\n",
" </tr>\n",
" <tr>\n",
" <th>12</th>\n",
" <td>None</td>\n",
" <td>1735706</td>\n",
" <td>CHEMBL864098</td>\n",
" <td>Agonist activity at TSHR expressed in HEK293 E...</td>\n",
" <td>F</td>\n",
" <td>BAO_0000656</td>\n",
" <td>BAO_0000219</td>\n",
" <td>cell-based format</td>\n",
" <td>CCNC(=O)c1sc2nc(SC)nc(c3cccc(OC)c3)c2c1N</td>\n",
" <td>None</td>\n",
" <td>...</td>\n",
" <td>False</td>\n",
" <td>=</td>\n",
" <td>Efficacy</td>\n",
" <td>%</td>\n",
" <td>2.3</td>\n",
" <td>CHEMBL1963</td>\n",
" <td>Homo sapiens</td>\n",
" <td>Thyroid stimulating hormone receptor</td>\n",
" <td>9606</td>\n",
" <td>UO_0000187</td>\n",
" </tr>\n",
" <tr>\n",
" <th>13</th>\n",
" <td>None</td>\n",
" <td>1735722</td>\n",
" <td>CHEMBL864098</td>\n",
" <td>Agonist activity at TSHR expressed in HEK293 E...</td>\n",
" <td>F</td>\n",
" <td>BAO_0000656</td>\n",
" <td>BAO_0000219</td>\n",
" <td>cell-based format</td>\n",
" <td>CCOC(=O)c1sc2nc(SC)nc(c3cccc(OC)c3)c2c1N</td>\n",
" <td>None</td>\n",
" <td>...</td>\n",
" <td>False</td>\n",
" <td>=</td>\n",
" <td>Efficacy</td>\n",
" <td>%</td>\n",
" <td>1.5</td>\n",
" <td>CHEMBL1963</td>\n",
" <td>Homo sapiens</td>\n",
" <td>Thyroid stimulating hormone receptor</td>\n",
" <td>9606</td>\n",
" <td>UO_0000187</td>\n",
" </tr>\n",
" <tr>\n",
" <th>14</th>\n",
" <td>None</td>\n",
" <td>1735762</td>\n",
" <td>CHEMBL864098</td>\n",
" <td>Agonist activity at TSHR expressed in HEK293 E...</td>\n",
" <td>F</td>\n",
" <td>BAO_0000656</td>\n",
" <td>BAO_0000219</td>\n",
" <td>cell-based format</td>\n",
" <td>COc1cccc(c1)c2nc(SC)nc3sc(C(=O)NC(C)(C)C)c(N)c23</td>\n",
" <td>None</td>\n",
" <td>...</td>\n",
" <td>False</td>\n",
" <td>=</td>\n",
" <td>Efficacy</td>\n",
" <td>%</td>\n",
" <td>23.4</td>\n",
" <td>CHEMBL1963</td>\n",
" <td>Homo sapiens</td>\n",
" <td>Thyroid stimulating hormone receptor</td>\n",
" <td>9606</td>\n",
" <td>UO_0000187</td>\n",
" </tr>\n",
" <tr>\n",
" <th>15</th>\n",
" <td>Not Determined</td>\n",
" <td>1735811</td>\n",
" <td>CHEMBL864097</td>\n",
" <td>Agonist activity at TSHR expressed in HEK293 E...</td>\n",
" <td>F</td>\n",
" <td>BAO_0000188</td>\n",
" <td>BAO_0000219</td>\n",
" <td>cell-based format</td>\n",
" <td>CSc1nc(c2cccc(O)c2)c3c(N)c(sc3n1)C(=O)NC(C)(C)C</td>\n",
" <td>None</td>\n",
" <td>...</td>\n",
" <td>False</td>\n",
" <td>None</td>\n",
" <td>EC50</td>\n",
" <td>None</td>\n",
" <td>None</td>\n",
" <td>CHEMBL1963</td>\n",
" <td>Homo sapiens</td>\n",
" <td>Thyroid stimulating hormone receptor</td>\n",
" <td>9606</td>\n",
" <td>None</td>\n",
" </tr>\n",
" <tr>\n",
" <th>16</th>\n",
" <td>Not Determined</td>\n",
" <td>1735816</td>\n",
" <td>CHEMBL864097</td>\n",
" <td>Agonist activity at TSHR expressed in HEK293 E...</td>\n",
" <td>F</td>\n",
" <td>BAO_0000188</td>\n",
" <td>BAO_0000219</td>\n",
" <td>cell-based format</td>\n",
" <td>CSc1nc(c2cccc(F)c2)c3c(N)c(sc3n1)C(=O)NC(C)(C)C</td>\n",
" <td>None</td>\n",
" <td>...</td>\n",
" <td>False</td>\n",
" <td>None</td>\n",
" <td>EC50</td>\n",
" <td>None</td>\n",
" <td>None</td>\n",
" <td>CHEMBL1963</td>\n",
" <td>Homo sapiens</td>\n",
" <td>Thyroid stimulating hormone receptor</td>\n",
" <td>9606</td>\n",
" <td>None</td>\n",
" </tr>\n",
" <tr>\n",
" <th>17</th>\n",
" <td>Not Determined</td>\n",
" <td>1735932</td>\n",
" <td>CHEMBL864097</td>\n",
" <td>Agonist activity at TSHR expressed in HEK293 E...</td>\n",
" <td>F</td>\n",
" <td>BAO_0000188</td>\n",
" <td>BAO_0000219</td>\n",
" <td>cell-based format</td>\n",
" <td>COc1cccc(c1OC)c2nc(SC)nc3sc(C(=O)NC(C)(C)C)c(N...</td>\n",
" <td>None</td>\n",
" <td>...</td>\n",
" <td>False</td>\n",
" <td>None</td>\n",
" <td>EC50</td>\n",
" <td>None</td>\n",
" <td>None</td>\n",
" <td>CHEMBL1963</td>\n",
" <td>Homo sapiens</td>\n",
" <td>Thyroid stimulating hormone receptor</td>\n",
" <td>9606</td>\n",
" <td>None</td>\n",
" </tr>\n",
" <tr>\n",
" <th>18</th>\n",
" <td>Not Determined</td>\n",
" <td>1735977</td>\n",
" <td>CHEMBL864097</td>\n",
" <td>Agonist activity at TSHR expressed in HEK293 E...</td>\n",
" <td>F</td>\n",
" <td>BAO_0000188</td>\n",
" <td>BAO_0000219</td>\n",
" <td>cell-based format</td>\n",
" <td>COc1cccc(c1)c2nc(SC)nc3sc(C(=O)NCCc4ccccc4)c(N...</td>\n",
" <td>None</td>\n",
" <td>...</td>\n",
" <td>False</td>\n",
" <td>None</td>\n",
" <td>EC50</td>\n",
" <td>None</td>\n",
" <td>None</td>\n",
" <td>CHEMBL1963</td>\n",
" <td>Homo sapiens</td>\n",
" <td>Thyroid stimulating hormone receptor</td>\n",
" <td>9606</td>\n",
" <td>None</td>\n",
" </tr>\n",
" <tr>\n",
" <th>19</th>\n",
" <td>Not Determined</td>\n",
" <td>1735984</td>\n",
" <td>CHEMBL864097</td>\n",
" <td>Agonist activity at TSHR expressed in HEK293 E...</td>\n",
" <td>F</td>\n",
" <td>BAO_0000188</td>\n",
" <td>BAO_0000219</td>\n",
" <td>cell-based format</td>\n",
" <td>COc1cccc(c1)c2nc(SC)nc3sc(C(=O)NCc4ccccc4)c(N)c23</td>\n",
" <td>None</td>\n",
" <td>...</td>\n",
" <td>False</td>\n",
" <td>None</td>\n",
" <td>EC50</td>\n",
" <td>None</td>\n",
" <td>None</td>\n",
" <td>CHEMBL1963</td>\n",
" <td>Homo sapiens</td>\n",
" <td>Thyroid stimulating hormone receptor</td>\n",
" <td>9606</td>\n",
" <td>None</td>\n",
" </tr>\n",
" <tr>\n",
" <th>20</th>\n",
" <td>Not Determined</td>\n",
" <td>1735990</td>\n",
" <td>CHEMBL864097</td>\n",
" <td>Agonist activity at TSHR expressed in HEK293 E...</td>\n",
" <td>F</td>\n",
" <td>BAO_0000188</td>\n",
" <td>BAO_0000219</td>\n",
" <td>cell-based format</td>\n",
" <td>COc1cccc(c1)c2nc(SC)nc3sc(C(=O)NCC#N)c(N)c23</td>\n",
" <td>None</td>\n",
" <td>...</td>\n",
" <td>False</td>\n",
" <td>None</td>\n",
" <td>EC50</td>\n",
" <td>None</td>\n",
" <td>None</td>\n",
" <td>CHEMBL1963</td>\n",
" <td>Homo sapiens</td>\n",
" <td>Thyroid stimulating hormone receptor</td>\n",
" <td>9606</td>\n",
" <td>None</td>\n",
" </tr>\n",
" <tr>\n",
" <th>21</th>\n",
" <td>Not Determined</td>\n",
" <td>1735996</td>\n",
" <td>CHEMBL864097</td>\n",
" <td>Agonist activity at TSHR expressed in HEK293 E...</td>\n",
" <td>F</td>\n",
" <td>BAO_0000188</td>\n",
" <td>BAO_0000219</td>\n",
" <td>cell-based format</td>\n",
" <td>COc1cccc(c1)c2nc(SC)nc3sc(C(=O)NCCO)c(N)c23</td>\n",
" <td>None</td>\n",
" <td>...</td>\n",
" <td>False</td>\n",
" <td>None</td>\n",
" <td>EC50</td>\n",
" <td>None</td>\n",
" <td>None</td>\n",
" <td>CHEMBL1963</td>\n",
" <td>Homo sapiens</td>\n",
" <td>Thyroid stimulating hormone receptor</td>\n",
" <td>9606</td>\n",
" <td>None</td>\n",
" </tr>\n",
" <tr>\n",
" <th>22</th>\n",
" <td>Not Determined</td>\n",
" <td>1736083</td>\n",
" <td>CHEMBL864097</td>\n",
" <td>Agonist activity at TSHR expressed in HEK293 E...</td>\n",
" <td>F</td>\n",
" <td>BAO_0000188</td>\n",
" <td>BAO_0000219</td>\n",
" <td>cell-based format</td>\n",
" <td>COc1cccc(c1)c2nc(SC)nc3sc(C(=O)NNC(=O)OC(C)(C)...</td>\n",
" <td>None</td>\n",
" <td>...</td>\n",
" <td>False</td>\n",
" <td>None</td>\n",
" <td>EC50</td>\n",
" <td>None</td>\n",
" <td>None</td>\n",
" <td>CHEMBL1963</td>\n",
" <td>Homo sapiens</td>\n",
" <td>Thyroid stimulating hormone receptor</td>\n",
" <td>9606</td>\n",
" <td>None</td>\n",
" </tr>\n",
" <tr>\n",
" <th>23</th>\n",
" <td>Not Determined</td>\n",
" <td>1736111</td>\n",
" <td>CHEMBL864097</td>\n",
" <td>Agonist activity at TSHR expressed in HEK293 E...</td>\n",
" <td>F</td>\n",
" <td>BAO_0000188</td>\n",
" <td>BAO_0000219</td>\n",
" <td>cell-based format</td>\n",
" <td>COc1cccc(c1)c2nc(SC)nc3sc(C(=O)NNC(C)(C)C)c(N)c23</td>\n",
" <td>None</td>\n",
" <td>...</td>\n",
" <td>False</td>\n",
" <td>None</td>\n",
" <td>EC50</td>\n",
" <td>None</td>\n",
" <td>None</td>\n",
" <td>CHEMBL1963</td>\n",
" <td>Homo sapiens</td>\n",
" <td>Thyroid stimulating hormone receptor</td>\n",
" <td>9606</td>\n",
" <td>None</td>\n",
" </tr>\n",
" <tr>\n",
" <th>24</th>\n",
" <td>Not Determined</td>\n",
" <td>1736122</td>\n",
" <td>CHEMBL864097</td>\n",
" <td>Agonist activity at TSHR expressed in HEK293 E...</td>\n",
" <td>F</td>\n",
" <td>BAO_0000188</td>\n",
" <td>BAO_0000219</td>\n",
" <td>cell-based format</td>\n",
" <td>COc1cccc(c1)c2nc(SC)nc3sc(C(=O)N(C)C)c(N)c23</td>\n",
" <td>None</td>\n",
" <td>...</td>\n",
" <td>False</td>\n",
" <td>None</td>\n",
" <td>EC50</td>\n",
" <td>None</td>\n",
" <td>None</td>\n",
" <td>CHEMBL1963</td>\n",
" <td>Homo sapiens</td>\n",
" <td>Thyroid stimulating hormone receptor</td>\n",
" <td>9606</td>\n",
" <td>None</td>\n",
" </tr>\n",
" <tr>\n",
" <th>25</th>\n",
" <td>Not Determined</td>\n",
" <td>1736127</td>\n",
" <td>CHEMBL864097</td>\n",
" <td>Agonist activity at TSHR expressed in HEK293 E...</td>\n",
" <td>F</td>\n",
" <td>BAO_0000188</td>\n",
" <td>BAO_0000219</td>\n",
" <td>cell-based format</td>\n",
" <td>COc1cccc(c1)c2nc(SC)nc3sc(C(=O)NN)c(N)c23</td>\n",
" <td>None</td>\n",
" <td>...</td>\n",
" <td>False</td>\n",
" <td>None</td>\n",
" <td>EC50</td>\n",
" <td>None</td>\n",
" <td>None</td>\n",
" <td>CHEMBL1963</td>\n",
" <td>Homo sapiens</td>\n",
" <td>Thyroid stimulating hormone receptor</td>\n",
" <td>9606</td>\n",
" <td>None</td>\n",
" </tr>\n",
" <tr>\n",
" <th>26</th>\n",
" <td>Not Determined</td>\n",
" <td>1736141</td>\n",
" <td>CHEMBL864097</td>\n",
" <td>Agonist activity at TSHR expressed in HEK293 E...</td>\n",
" <td>F</td>\n",
" <td>BAO_0000188</td>\n",
" <td>BAO_0000219</td>\n",
" <td>cell-based format</td>\n",
" <td>COc1cccc(c1)c2nc(SC)nc3sc(C(=O)N(C)C(C)(C)C)c(...</td>\n",
" <td>None</td>\n",
" <td>...</td>\n",
" <td>False</td>\n",
" <td>None</td>\n",
" <td>EC50</td>\n",
" <td>None</td>\n",
" <td>None</td>\n",
" <td>CHEMBL1963</td>\n",
" <td>Homo sapiens</td>\n",
" <td>Thyroid stimulating hormone receptor</td>\n",
" <td>9606</td>\n",
" <td>None</td>\n",
" </tr>\n",
" <tr>\n",
" <th>27</th>\n",
" <td>Not Determined</td>\n",
" <td>1736151</td>\n",
" <td>CHEMBL864097</td>\n",
" <td>Agonist activity at TSHR expressed in HEK293 E...</td>\n",
" <td>F</td>\n",
" <td>BAO_0000188</td>\n",
" <td>BAO_0000219</td>\n",
" <td>cell-based format</td>\n",
" <td>CCNC(=O)c1sc2nc(SC)nc(c3cccc(OC)c3)c2c1N</td>\n",
" <td>None</td>\n",
" <td>...</td>\n",
" <td>False</td>\n",
" <td>None</td>\n",
" <td>EC50</td>\n",
" <td>None</td>\n",
" <td>None</td>\n",
" <td>CHEMBL1963</td>\n",
" <td>Homo sapiens</td>\n",
" <td>Thyroid stimulating hormone receptor</td>\n",
" <td>9606</td>\n",
" <td>None</td>\n",
" </tr>\n",
" <tr>\n",
" <th>28</th>\n",
" <td>Not Determined</td>\n",
" <td>1736171</td>\n",
" <td>CHEMBL864097</td>\n",
" <td>Agonist activity at TSHR expressed in HEK293 E...</td>\n",
" <td>F</td>\n",
" <td>BAO_0000188</td>\n",
" <td>BAO_0000219</td>\n",
" <td>cell-based format</td>\n",
" <td>CCOC(=O)c1sc2nc(SC)nc(c3cccc(OC)c3)c2c1N</td>\n",
" <td>None</td>\n",
" <td>...</td>\n",
" <td>False</td>\n",
" <td>None</td>\n",
" <td>EC50</td>\n",
" <td>None</td>\n",
" <td>None</td>\n",
" <td>CHEMBL1963</td>\n",
" <td>Homo sapiens</td>\n",
" <td>Thyroid stimulating hormone receptor</td>\n",
" <td>9606</td>\n",
" <td>None</td>\n",
" </tr>\n",
" <tr>\n",
" <th>29</th>\n",
" <td>None</td>\n",
" <td>1736241</td>\n",
" <td>CHEMBL864097</td>\n",
" <td>Agonist activity at TSHR expressed in HEK293 E...</td>\n",
" <td>F</td>\n",
" <td>BAO_0000188</td>\n",
" <td>BAO_0000219</td>\n",
" <td>cell-based format</td>\n",
" <td>COc1cccc(c1)c2nc(SC)nc3sc(C(=O)NC(C)(C)C)c(N)c23</td>\n",
" <td>None</td>\n",
" <td>...</td>\n",
" <td>True</td>\n",
" <td>=</td>\n",
" <td>EC50</td>\n",
" <td>nM</td>\n",
" <td>6500</td>\n",
" <td>CHEMBL1963</td>\n",
" <td>Homo sapiens</td>\n",
" <td>Thyroid stimulating hormone receptor</td>\n",
" <td>9606</td>\n",
" <td>UO_0000065</td>\n",
" </tr>\n",
" <tr>\n",
" <th>...</th>\n",
" <td>...</td>\n",
" <td>...</td>\n",
" <td>...</td>\n",
" <td>...</td>\n",
" <td>...</td>\n",
" <td>...</td>\n",
" <td>...</td>\n",
" <td>...</td>\n",
" <td>...</td>\n",
" <td>...</td>\n",
" <td>...</td>\n",
" <td>...</td>\n",
" <td>...</td>\n",
" <td>...</td>\n",
" <td>...</td>\n",
" <td>...</td>\n",
" <td>...</td>\n",
" <td>...</td>\n",
" <td>...</td>\n",
" <td>...</td>\n",
" <td>...</td>\n",
" </tr>\n",
" <tr>\n",
" <th>29874</th>\n",
" <td>Not Determined</td>\n",
" <td>14540751</td>\n",
" <td>CHEMBL3227400</td>\n",
" <td>Agonist activity at TSHR (unknown origin) tran...</td>\n",
" <td>B</td>\n",
" <td>BAO_0000188</td>\n",
" <td>BAO_0000019</td>\n",
" <td>assay format</td>\n",
" <td>COc1ccc(cc1COc2cccc(F)c2)C3Nc4ccccc4C(=O)N3Cc5...</td>\n",
" <td>None</td>\n",
" <td>...</td>\n",
" <td>False</td>\n",
" <td>None</td>\n",
" <td>EC50</td>\n",
" <td>None</td>\n",
" <td>None</td>\n",
" <td>CHEMBL1963</td>\n",
" <td>Homo sapiens</td>\n",
" <td>Thyroid stimulating hormone receptor</td>\n",
" <td>9606</td>\n",
" <td>None</td>\n",
" </tr>\n",
" <tr>\n",
" <th>29875</th>\n",
" <td>None</td>\n",
" <td>14540752</td>\n",
" <td>CHEMBL3227400</td>\n",
" <td>Agonist activity at TSHR (unknown origin) tran...</td>\n",
" <td>B</td>\n",
" <td>BAO_0000188</td>\n",
" <td>BAO_0000019</td>\n",
" <td>assay format</td>\n",
" <td>COc1ccc(cc1CSc2ccc(NC(=O)C)cc2)C3Nc4ccccc4C(=O...</td>\n",
" <td>None</td>\n",
" <td>...</td>\n",
" <td>True</td>\n",
" <td>=</td>\n",
" <td>EC50</td>\n",
" <td>nM</td>\n",
" <td>80</td>\n",
" <td>CHEMBL1963</td>\n",
" <td>Homo sapiens</td>\n",
" <td>Thyroid stimulating hormone receptor</td>\n",
" <td>9606</td>\n",
" <td>UO_0000065</td>\n",
" </tr>\n",
" <tr>\n",
" <th>29876</th>\n",
" <td>None</td>\n",
" <td>14540753</td>\n",
" <td>CHEMBL3227400</td>\n",
" <td>Agonist activity at TSHR (unknown origin) tran...</td>\n",
" <td>B</td>\n",
" <td>BAO_0000188</td>\n",
" <td>BAO_0000019</td>\n",
" <td>assay format</td>\n",
" <td>COc1ccc(cc1CSc2ccc(NC(=O)C)cc2)C3Nc4cccc(O)c4C...</td>\n",
" <td>None</td>\n",
" <td>...</td>\n",
" <td>True</td>\n",
" <td>=</td>\n",
" <td>EC50</td>\n",
" <td>nM</td>\n",
" <td>18</td>\n",
" <td>CHEMBL1963</td>\n",
" <td>Homo sapiens</td>\n",
" <td>Thyroid stimulating hormone receptor</td>\n",
" <td>9606</td>\n",
" <td>UO_0000065</td>\n",
" </tr>\n",
" <tr>\n",
" <th>29877</th>\n",
" <td>None</td>\n",
" <td>14540754</td>\n",
" <td>CHEMBL3227400</td>\n",
" <td>Agonist activity at TSHR (unknown origin) tran...</td>\n",
" <td>B</td>\n",
" <td>BAO_0000188</td>\n",
" <td>BAO_0000019</td>\n",
" <td>assay format</td>\n",
" <td>COc1ccc(cc1COc2ccc(NC(=O)C)cc2)C3=Nc4ccccc4C(=...</td>\n",
" <td>None</td>\n",
" <td>...</td>\n",
" <td>True</td>\n",
" <td>=</td>\n",
" <td>EC50</td>\n",
" <td>nM</td>\n",
" <td>930</td>\n",
" <td>CHEMBL1963</td>\n",
" <td>Homo sapiens</td>\n",
" <td>Thyroid stimulating hormone receptor</td>\n",
" <td>9606</td>\n",
" <td>UO_0000065</td>\n",
" </tr>\n",
" <tr>\n",
" <th>29878</th>\n",
" <td>None</td>\n",
" <td>14540755</td>\n",
" <td>CHEMBL3227400</td>\n",
" <td>Agonist activity at TSHR (unknown origin) tran...</td>\n",
" <td>B</td>\n",
" <td>BAO_0000188</td>\n",
" <td>BAO_0000019</td>\n",
" <td>assay format</td>\n",
" <td>COc1ccc(cc1COc2ccc(NC(=O)C)cc2)C3=Nc4ccccc4C(=...</td>\n",
" <td>None</td>\n",
" <td>...</td>\n",
" <td>True</td>\n",
" <td>=</td>\n",
" <td>EC50</td>\n",
" <td>nM</td>\n",
" <td>960</td>\n",
" <td>CHEMBL1963</td>\n",
" <td>Homo sapiens</td>\n",
" <td>Thyroid stimulating hormone receptor</td>\n",
" <td>9606</td>\n",
" <td>UO_0000065</td>\n",
" </tr>\n",
" <tr>\n",
" <th>29879</th>\n",
" <td>None</td>\n",
" <td>14540756</td>\n",
" <td>CHEMBL3227400</td>\n",
" <td>Agonist activity at TSHR (unknown origin) tran...</td>\n",
" <td>B</td>\n",
" <td>BAO_0000188</td>\n",
" <td>BAO_0000019</td>\n",
" <td>assay format</td>\n",
" <td>COc1ccc(cc1COc2ccc(NC(=O)C)cc2)C3=Nc4cccc(O)c4...</td>\n",
" <td>None</td>\n",
" <td>...</td>\n",
" <td>True</td>\n",
" <td>=</td>\n",
" <td>EC50</td>\n",
" <td>nM</td>\n",
" <td>550</td>\n",
" <td>CHEMBL1963</td>\n",
" <td>Homo sapiens</td>\n",
" <td>Thyroid stimulating hormone receptor</td>\n",
" <td>9606</td>\n",
" <td>UO_0000065</td>\n",
" </tr>\n",
" <tr>\n",
" <th>29880</th>\n",
" <td>None</td>\n",
" <td>14540757</td>\n",
" <td>CHEMBL3227401</td>\n",
" <td>Agonist activity at TSHR (unknown origin) tran...</td>\n",
" <td>B</td>\n",
" <td>BAO_0000656</td>\n",
" <td>BAO_0000019</td>\n",
" <td>assay format</td>\n",
" <td>COc1ccc(cc1COc2ccc(NC(=O)C)cc2)C3Nc4ccccc4C(=O...</td>\n",
" <td>None</td>\n",
" <td>...</td>\n",
" <td>False</td>\n",
" <td>=</td>\n",
" <td>Emax</td>\n",
" <td>%</td>\n",
" <td>101</td>\n",
" <td>CHEMBL1963</td>\n",
" <td>Homo sapiens</td>\n",
" <td>Thyroid stimulating hormone receptor</td>\n",
" <td>9606</td>\n",
" <td>UO_0000187</td>\n",
" </tr>\n",
" <tr>\n",
" <th>29881</th>\n",
" <td>None</td>\n",
" <td>14540758</td>\n",
" <td>CHEMBL3227401</td>\n",
" <td>Agonist activity at TSHR (unknown origin) tran...</td>\n",
" <td>B</td>\n",
" <td>BAO_0000656</td>\n",
" <td>BAO_0000019</td>\n",
" <td>assay format</td>\n",
" <td>COc1ccc(cc1COc2ccc(NC(=O)C)cc2)C3Nc4cccc(OC)c4...</td>\n",
" <td>None</td>\n",
" <td>...</td>\n",
" <td>False</td>\n",
" <td>=</td>\n",
" <td>Emax</td>\n",
" <td>%</td>\n",
" <td>49.1</td>\n",
" <td>CHEMBL1963</td>\n",
" <td>Homo sapiens</td>\n",
" <td>Thyroid stimulating hormone receptor</td>\n",
" <td>9606</td>\n",
" <td>UO_0000187</td>\n",
" </tr>\n",
" <tr>\n",
" <th>29882</th>\n",
" <td>None</td>\n",
" <td>14540759</td>\n",
" <td>CHEMBL3227401</td>\n",
" <td>Agonist activity at TSHR (unknown origin) tran...</td>\n",
" <td>B</td>\n",
" <td>BAO_0000656</td>\n",
" <td>BAO_0000019</td>\n",
" <td>assay format</td>\n",
" <td>COc1ccc(cc1COc2ccc(NC(=O)C)cc2)C3Nc4ccc(O)cc4C...</td>\n",
" <td>None</td>\n",
" <td>...</td>\n",
" <td>False</td>\n",
" <td>=</td>\n",
" <td>Emax</td>\n",
" <td>%</td>\n",
" <td>93.3</td>\n",
" <td>CHEMBL1963</td>\n",
" <td>Homo sapiens</td>\n",
" <td>Thyroid stimulating hormone receptor</td>\n",
" <td>9606</td>\n",
" <td>UO_0000187</td>\n",
" </tr>\n",
" <tr>\n",
" <th>29883</th>\n",
" <td>None</td>\n",
" <td>14540760</td>\n",
" <td>CHEMBL3227401</td>\n",
" <td>Agonist activity at TSHR (unknown origin) tran...</td>\n",
" <td>B</td>\n",
" <td>BAO_0000656</td>\n",
" <td>BAO_0000019</td>\n",
" <td>assay format</td>\n",
" <td>COc1ccc(cc1COc2ccc(NC(=O)C)cc2)C3Nc4cccc(F)c4C...</td>\n",
" <td>None</td>\n",
" <td>...</td>\n",
" <td>False</td>\n",
" <td>=</td>\n",
" <td>Emax</td>\n",
" <td>%</td>\n",
" <td>94.7</td>\n",
" <td>CHEMBL1963</td>\n",
" <td>Homo sapiens</td>\n",
" <td>Thyroid stimulating hormone receptor</td>\n",
" <td>9606</td>\n",
" <td>UO_0000187</td>\n",
" </tr>\n",
" <tr>\n",
" <th>29884</th>\n",
" <td>None</td>\n",
" <td>14540761</td>\n",
" <td>CHEMBL3227401</td>\n",
" <td>Agonist activity at TSHR (unknown origin) tran...</td>\n",
" <td>B</td>\n",
" <td>BAO_0000656</td>\n",
" <td>BAO_0000019</td>\n",
" <td>assay format</td>\n",
" <td>COc1ccc(cc1COc2ccc(NC(=O)C)cc2)C3Nc4ccccc4C(=O...</td>\n",
" <td>None</td>\n",
" <td>...</td>\n",
" <td>False</td>\n",
" <td>=</td>\n",
" <td>Emax</td>\n",
" <td>%</td>\n",
" <td>75.1</td>\n",
" <td>CHEMBL1963</td>\n",
" <td>Homo sapiens</td>\n",
" <td>Thyroid stimulating hormone receptor</td>\n",
" <td>9606</td>\n",
" <td>UO_0000187</td>\n",
" </tr>\n",
" <tr>\n",
" <th>29885</th>\n",
" <td>None</td>\n",
" <td>14540762</td>\n",
" <td>CHEMBL3227401</td>\n",
" <td>Agonist activity at TSHR (unknown origin) tran...</td>\n",
" <td>B</td>\n",
" <td>BAO_0000656</td>\n",
" <td>BAO_0000019</td>\n",
" <td>assay format</td>\n",
" <td>COc1ccc(cc1COc2ccc(NC(=O)C)cc2)C3Nc4ccccc4C(=O...</td>\n",
" <td>None</td>\n",
" <td>...</td>\n",
" <td>False</td>\n",
" <td>=</td>\n",
" <td>Emax</td>\n",
" <td>%</td>\n",
" <td>99.8</td>\n",
" <td>CHEMBL1963</td>\n",
" <td>Homo sapiens</td>\n",
" <td>Thyroid stimulating hormone receptor</td>\n",
" <td>9606</td>\n",
" <td>UO_0000187</td>\n",
" </tr>\n",
" <tr>\n",
" <th>29886</th>\n",
" <td>None</td>\n",
" <td>14540763</td>\n",
" <td>CHEMBL3227401</td>\n",
" <td>Agonist activity at TSHR (unknown origin) tran...</td>\n",
" <td>B</td>\n",
" <td>BAO_0000656</td>\n",
" <td>BAO_0000019</td>\n",
" <td>assay format</td>\n",
" <td>CCCCN1C(Nc2ccccc2C1=O)c3ccc(OC)c(COc4ccc(NC(=O...</td>\n",
" <td>None</td>\n",
" <td>...</td>\n",
" <td>False</td>\n",
" <td>=</td>\n",
" <td>Emax</td>\n",
" <td>%</td>\n",
" <td>112</td>\n",
" <td>CHEMBL1963</td>\n",
" <td>Homo sapiens</td>\n",
" <td>Thyroid stimulating hormone receptor</td>\n",
" <td>9606</td>\n",
" <td>UO_0000187</td>\n",
" </tr>\n",
" <tr>\n",
" <th>29887</th>\n",
" <td>None</td>\n",
" <td>14540764</td>\n",
" <td>CHEMBL3227401</td>\n",
" <td>Agonist activity at TSHR (unknown origin) tran...</td>\n",
" <td>B</td>\n",
" <td>BAO_0000656</td>\n",
" <td>BAO_0000019</td>\n",
" <td>assay format</td>\n",
" <td>COc1ccc(cc1COc2ccc(NC(=O)C)cc2)C3Nc4ccccc4C(=O...</td>\n",
" <td>None</td>\n",
" <td>...</td>\n",
" <td>False</td>\n",
" <td>=</td>\n",
" <td>Emax</td>\n",
" <td>%</td>\n",
" <td>70.3</td>\n",
" <td>CHEMBL1963</td>\n",
" <td>Homo sapiens</td>\n",
" <td>Thyroid stimulating hormone receptor</td>\n",
" <td>9606</td>\n",
" <td>UO_0000187</td>\n",
" </tr>\n",
" <tr>\n",
" <th>29888</th>\n",
" <td>None</td>\n",
" <td>14540765</td>\n",
" <td>CHEMBL3227401</td>\n",
" <td>Agonist activity at TSHR (unknown origin) tran...</td>\n",
" <td>B</td>\n",
" <td>BAO_0000656</td>\n",
" <td>BAO_0000019</td>\n",
" <td>assay format</td>\n",
" <td>COc1ccc(cc1COc2ccc(NC(=O)C)cc2)C3NC(=O)c4ccccc4N3</td>\n",
" <td>None</td>\n",
" <td>...</td>\n",
" <td>False</td>\n",
" <td>=</td>\n",
" <td>Emax</td>\n",
" <td>%</td>\n",
" <td>39.5</td>\n",
" <td>CHEMBL1963</td>\n",
" <td>Homo sapiens</td>\n",
" <td>Thyroid stimulating hormone receptor</td>\n",
" <td>9606</td>\n",
" <td>UO_0000187</td>\n",
" </tr>\n",
" <tr>\n",
" <th>29889</th>\n",
" <td>None</td>\n",
" <td>14540766</td>\n",
" <td>CHEMBL3227401</td>\n",
" <td>Agonist activity at TSHR (unknown origin) tran...</td>\n",
" <td>B</td>\n",
" <td>BAO_0000656</td>\n",
" <td>BAO_0000019</td>\n",
" <td>assay format</td>\n",
" <td>COc1ccc(cc1COc2ccc(NC(=O)C)cc2)C3Nc4ccccc4C(=O...</td>\n",
" <td>None</td>\n",
" <td>...</td>\n",
" <td>False</td>\n",
" <td>=</td>\n",
" <td>Emax</td>\n",
" <td>%</td>\n",
" <td>10.1</td>\n",
" <td>CHEMBL1963</td>\n",
" <td>Homo sapiens</td>\n",
" <td>Thyroid stimulating hormone receptor</td>\n",
" <td>9606</td>\n",
" <td>UO_0000187</td>\n",
" </tr>\n",
" <tr>\n",
" <th>29890</th>\n",
" <td>None</td>\n",
" <td>14540767</td>\n",
" <td>CHEMBL3227401</td>\n",
" <td>Agonist activity at TSHR (unknown origin) tran...</td>\n",
" <td>B</td>\n",
" <td>BAO_0000656</td>\n",
" <td>BAO_0000019</td>\n",
" <td>assay format</td>\n",
" <td>COc1ccc(cc1COc2ccc(NC(=O)C)cc2)C3Nc4ccccc4C(=O...</td>\n",
" <td>None</td>\n",
" <td>...</td>\n",
" <td>False</td>\n",
" <td>=</td>\n",
" <td>Emax</td>\n",
" <td>%</td>\n",
" <td>19.7</td>\n",
" <td>CHEMBL1963</td>\n",
" <td>Homo sapiens</td>\n",
" <td>Thyroid stimulating hormone receptor</td>\n",
" <td>9606</td>\n",
" <td>UO_0000187</td>\n",
" </tr>\n",
" <tr>\n",
" <th>29891</th>\n",
" <td>None</td>\n",
" <td>14540768</td>\n",
" <td>CHEMBL3227401</td>\n",
" <td>Agonist activity at TSHR (unknown origin) tran...</td>\n",
" <td>B</td>\n",
" <td>BAO_0000656</td>\n",
" <td>BAO_0000019</td>\n",
" <td>assay format</td>\n",
" <td>COc1ccc(cc1COc2ccc(NC(=O)C)cc2)C3Nc4ccccc4C(=O...</td>\n",
" <td>None</td>\n",
" <td>...</td>\n",
" <td>False</td>\n",
" <td>=</td>\n",
" <td>Emax</td>\n",
" <td>%</td>\n",
" <td>102.5</td>\n",
" <td>CHEMBL1963</td>\n",
" <td>Homo sapiens</td>\n",
" <td>Thyroid stimulating hormone receptor</td>\n",
" <td>9606</td>\n",
" <td>UO_0000187</td>\n",
" </tr>\n",
" <tr>\n",
" <th>29892</th>\n",
" <td>None</td>\n",
" <td>14540769</td>\n",
" <td>CHEMBL3227401</td>\n",
" <td>Agonist activity at TSHR (unknown origin) tran...</td>\n",
" <td>B</td>\n",
" <td>BAO_0000656</td>\n",
" <td>BAO_0000019</td>\n",
" <td>assay format</td>\n",
" <td>CC(=O)Nc1ccc(OCc2cccc(c2)C3Nc4ccccc4C(=O)N3Cc5...</td>\n",
" <td>None</td>\n",
" <td>...</td>\n",
" <td>False</td>\n",
" <td>=</td>\n",
" <td>Emax</td>\n",
" <td>%</td>\n",
" <td>36.8</td>\n",
" <td>CHEMBL1963</td>\n",
" <td>Homo sapiens</td>\n",
" <td>Thyroid stimulating hormone receptor</td>\n",
" <td>9606</td>\n",
" <td>UO_0000187</td>\n",
" </tr>\n",
" <tr>\n",
" <th>29893</th>\n",
" <td>None</td>\n",
" <td>14540770</td>\n",
" <td>CHEMBL3227401</td>\n",
" <td>Agonist activity at TSHR (unknown origin) tran...</td>\n",
" <td>B</td>\n",
" <td>BAO_0000656</td>\n",
" <td>BAO_0000019</td>\n",
" <td>assay format</td>\n",
" <td>COc1ccc(OCc2cc(ccc2OC)C3Nc4ccccc4C(=O)N3Cc5ccc...</td>\n",
" <td>None</td>\n",
" <td>...</td>\n",
" <td>False</td>\n",
" <td>=</td>\n",
" <td>Emax</td>\n",
" <td>%</td>\n",
" <td>46.3</td>\n",
" <td>CHEMBL1963</td>\n",
" <td>Homo sapiens</td>\n",
" <td>Thyroid stimulating hormone receptor</td>\n",
" <td>9606</td>\n",
" <td>UO_0000187</td>\n",
" </tr>\n",
" <tr>\n",
" <th>29894</th>\n",
" <td>None</td>\n",
" <td>14540771</td>\n",
" <td>CHEMBL3227401</td>\n",
" <td>Agonist activity at TSHR (unknown origin) tran...</td>\n",
" <td>B</td>\n",
" <td>BAO_0000656</td>\n",
" <td>BAO_0000019</td>\n",
" <td>assay format</td>\n",
" <td>COc1ccc(cc1COc2ccccc2)C3Nc4ccccc4C(=O)N3Cc5ccccc5</td>\n",
" <td>None</td>\n",
" <td>...</td>\n",
" <td>False</td>\n",
" <td>=</td>\n",
" <td>Emax</td>\n",
" <td>%</td>\n",
" <td>25.6</td>\n",
" <td>CHEMBL1963</td>\n",
" <td>Homo sapiens</td>\n",
" <td>Thyroid stimulating hormone receptor</td>\n",
" <td>9606</td>\n",
" <td>UO_0000187</td>\n",
" </tr>\n",
" <tr>\n",
" <th>29895</th>\n",
" <td>None</td>\n",
" <td>14540772</td>\n",
" <td>CHEMBL3227401</td>\n",
" <td>Agonist activity at TSHR (unknown origin) tran...</td>\n",
" <td>B</td>\n",
" <td>BAO_0000656</td>\n",
" <td>BAO_0000019</td>\n",
" <td>assay format</td>\n",
" <td>COc1ccc(cc1COc2cccc(NC(=O)C)c2)C3Nc4ccccc4C(=O...</td>\n",
" <td>None</td>\n",
" <td>...</td>\n",
" <td>False</td>\n",
" <td>=</td>\n",
" <td>Emax</td>\n",
" <td>%</td>\n",
" <td>24.8</td>\n",
" <td>CHEMBL1963</td>\n",
" <td>Homo sapiens</td>\n",
" <td>Thyroid stimulating hormone receptor</td>\n",
" <td>9606</td>\n",
" <td>UO_0000187</td>\n",
" </tr>\n",
" <tr>\n",
" <th>29896</th>\n",
" <td>None</td>\n",
" <td>14540773</td>\n",
" <td>CHEMBL3227401</td>\n",
" <td>Agonist activity at TSHR (unknown origin) tran...</td>\n",
" <td>B</td>\n",
" <td>BAO_0000656</td>\n",
" <td>BAO_0000019</td>\n",
" <td>assay format</td>\n",
" <td>COc1ccc(cc1COc2ccc(cc2)C#N)C3Nc4ccccc4C(=O)N3C...</td>\n",
" <td>None</td>\n",
" <td>...</td>\n",
" <td>False</td>\n",
" <td>=</td>\n",
" <td>Emax</td>\n",
" <td>%</td>\n",
" <td>11.7</td>\n",
" <td>CHEMBL1963</td>\n",
" <td>Homo sapiens</td>\n",
" <td>Thyroid stimulating hormone receptor</td>\n",
" <td>9606</td>\n",
" <td>UO_0000187</td>\n",
" </tr>\n",
" <tr>\n",
" <th>29897</th>\n",
" <td>None</td>\n",
" <td>14540774</td>\n",
" <td>CHEMBL3227401</td>\n",
" <td>Agonist activity at TSHR (unknown origin) tran...</td>\n",
" <td>B</td>\n",
" <td>BAO_0000656</td>\n",
" <td>BAO_0000019</td>\n",
" <td>assay format</td>\n",
" <td>COc1ccc(cc1COc2cccc(F)c2)C3Nc4ccccc4C(=O)N3Cc5...</td>\n",
" <td>None</td>\n",
" <td>...</td>\n",
" <td>False</td>\n",
" <td>=</td>\n",
" <td>Emax</td>\n",
" <td>%</td>\n",
" <td>7.4</td>\n",
" <td>CHEMBL1963</td>\n",
" <td>Homo sapiens</td>\n",
" <td>Thyroid stimulating hormone receptor</td>\n",
" <td>9606</td>\n",
" <td>UO_0000187</td>\n",
" </tr>\n",
" <tr>\n",
" <th>29898</th>\n",
" <td>None</td>\n",
" <td>14540775</td>\n",
" <td>CHEMBL3227401</td>\n",
" <td>Agonist activity at TSHR (unknown origin) tran...</td>\n",
" <td>B</td>\n",
" <td>BAO_0000656</td>\n",
" <td>BAO_0000019</td>\n",
" <td>assay format</td>\n",
" <td>COc1ccc(cc1CSc2ccc(NC(=O)C)cc2)C3Nc4ccccc4C(=O...</td>\n",
" <td>None</td>\n",
" <td>...</td>\n",
" <td>False</td>\n",
" <td>=</td>\n",
" <td>Emax</td>\n",
" <td>%</td>\n",
" <td>95.7</td>\n",
" <td>CHEMBL1963</td>\n",
" <td>Homo sapiens</td>\n",
" <td>Thyroid stimulating hormone receptor</td>\n",
" <td>9606</td>\n",
" <td>UO_0000187</td>\n",
" </tr>\n",
" <tr>\n",
" <th>29899</th>\n",
" <td>None</td>\n",
" <td>14540776</td>\n",
" <td>CHEMBL3227401</td>\n",
" <td>Agonist activity at TSHR (unknown origin) tran...</td>\n",
" <td>B</td>\n",
" <td>BAO_0000656</td>\n",
" <td>BAO_0000019</td>\n",
" <td>assay format</td>\n",
" <td>COc1ccc(cc1CSc2ccc(NC(=O)C)cc2)C3Nc4cccc(O)c4C...</td>\n",
" <td>None</td>\n",
" <td>...</td>\n",
" <td>False</td>\n",
" <td>=</td>\n",
" <td>Emax</td>\n",
" <td>%</td>\n",
" <td>69.6</td>\n",
" <td>CHEMBL1963</td>\n",
" <td>Homo sapiens</td>\n",
" <td>Thyroid stimulating hormone receptor</td>\n",
" <td>9606</td>\n",
" <td>UO_0000187</td>\n",
" </tr>\n",
" <tr>\n",
" <th>29900</th>\n",
" <td>None</td>\n",
" <td>14540777</td>\n",
" <td>CHEMBL3227401</td>\n",
" <td>Agonist activity at TSHR (unknown origin) tran...</td>\n",
" <td>B</td>\n",
" <td>BAO_0000656</td>\n",
" <td>BAO_0000019</td>\n",
" <td>assay format</td>\n",
" <td>COc1ccc(cc1COc2ccc(NC(=O)C)cc2)C3=Nc4ccccc4C(=...</td>\n",
" <td>None</td>\n",
" <td>...</td>\n",
" <td>False</td>\n",
" <td>=</td>\n",
" <td>Emax</td>\n",
" <td>%</td>\n",
" <td>59</td>\n",
" <td>CHEMBL1963</td>\n",
" <td>Homo sapiens</td>\n",
" <td>Thyroid stimulating hormone receptor</td>\n",
" <td>9606</td>\n",
" <td>UO_0000187</td>\n",
" </tr>\n",
" <tr>\n",
" <th>29901</th>\n",
" <td>None</td>\n",
" <td>14540778</td>\n",
" <td>CHEMBL3227401</td>\n",
" <td>Agonist activity at TSHR (unknown origin) tran...</td>\n",
" <td>B</td>\n",
" <td>BAO_0000656</td>\n",
" <td>BAO_0000019</td>\n",
" <td>assay format</td>\n",
" <td>COc1ccc(cc1COc2ccc(NC(=O)C)cc2)C3=Nc4ccccc4C(=...</td>\n",
" <td>None</td>\n",
" <td>...</td>\n",
" <td>False</td>\n",
" <td>=</td>\n",
" <td>Emax</td>\n",
" <td>%</td>\n",
" <td>97.4</td>\n",
" <td>CHEMBL1963</td>\n",
" <td>Homo sapiens</td>\n",
" <td>Thyroid stimulating hormone receptor</td>\n",
" <td>9606</td>\n",
" <td>UO_0000187</td>\n",
" </tr>\n",
" <tr>\n",
" <th>29902</th>\n",
" <td>None</td>\n",
" <td>14540779</td>\n",
" <td>CHEMBL3227401</td>\n",
" <td>Agonist activity at TSHR (unknown origin) tran...</td>\n",
" <td>B</td>\n",
" <td>BAO_0000656</td>\n",
" <td>BAO_0000019</td>\n",
" <td>assay format</td>\n",
" <td>COc1ccc(cc1COc2ccc(NC(=O)C)cc2)C3=Nc4cccc(O)c4...</td>\n",
" <td>None</td>\n",
" <td>...</td>\n",
" <td>False</td>\n",
" <td>=</td>\n",
" <td>Emax</td>\n",
" <td>%</td>\n",
" <td>98.6</td>\n",
" <td>CHEMBL1963</td>\n",
" <td>Homo sapiens</td>\n",
" <td>Thyroid stimulating hormone receptor</td>\n",
" <td>9606</td>\n",
" <td>UO_0000187</td>\n",
" </tr>\n",
" <tr>\n",
" <th>29903</th>\n",
" <td>None</td>\n",
" <td>14540781</td>\n",
" <td>CHEMBL3227399</td>\n",
" <td>Agonist activity at TSHR (unknown origin)</td>\n",
" <td>B</td>\n",
" <td>BAO_0000188</td>\n",
" <td>BAO_0000357</td>\n",
" <td>single protein format</td>\n",
" <td>COc1cccc(c1)c2nc(SC)nc3sc(C(=O)NC(C)(C)C)c(N)c23</td>\n",
" <td>None</td>\n",
" <td>...</td>\n",
" <td>True</td>\n",
" <td>=</td>\n",
" <td>EC50</td>\n",
" <td>nM</td>\n",
" <td>7700</td>\n",
" <td>CHEMBL1963</td>\n",
" <td>Homo sapiens</td>\n",
" <td>Thyroid stimulating hormone receptor</td>\n",
" <td>9606</td>\n",
" <td>UO_0000065</td>\n",
" </tr>\n",
" </tbody>\n",
"</table>\n",
"<p>29904 rows × 36 columns</p>\n",
"</div>"
],
"text/plain": [
" activity_comment activity_id assay_chembl_id \\\n",
"0 None 1735411 CHEMBL864098 \n",
"1 None 1735417 CHEMBL864098 \n",
"2 None 1735426 CHEMBL864098 \n",
"3 None 1735435 CHEMBL864098 \n",
"4 None 1735494 CHEMBL864098 \n",
"5 None 1735522 CHEMBL864098 \n",
"6 None 1735549 CHEMBL864098 \n",
"7 None 1735573 CHEMBL864098 \n",
"8 None 1735588 CHEMBL864098 \n",
"9 None 1735628 CHEMBL864098 \n",
"10 None 1735691 CHEMBL864098 \n",
"11 None 1735698 CHEMBL864098 \n",
"12 None 1735706 CHEMBL864098 \n",
"13 None 1735722 CHEMBL864098 \n",
"14 None 1735762 CHEMBL864098 \n",
"15 Not Determined 1735811 CHEMBL864097 \n",
"16 Not Determined 1735816 CHEMBL864097 \n",
"17 Not Determined 1735932 CHEMBL864097 \n",
"18 Not Determined 1735977 CHEMBL864097 \n",
"19 Not Determined 1735984 CHEMBL864097 \n",
"20 Not Determined 1735990 CHEMBL864097 \n",
"21 Not Determined 1735996 CHEMBL864097 \n",
"22 Not Determined 1736083 CHEMBL864097 \n",
"23 Not Determined 1736111 CHEMBL864097 \n",
"24 Not Determined 1736122 CHEMBL864097 \n",
"25 Not Determined 1736127 CHEMBL864097 \n",
"26 Not Determined 1736141 CHEMBL864097 \n",
"27 Not Determined 1736151 CHEMBL864097 \n",
"28 Not Determined 1736171 CHEMBL864097 \n",
"29 None 1736241 CHEMBL864097 \n",
"... ... ... ... \n",
"29874 Not Determined 14540751 CHEMBL3227400 \n",
"29875 None 14540752 CHEMBL3227400 \n",
"29876 None 14540753 CHEMBL3227400 \n",
"29877 None 14540754 CHEMBL3227400 \n",
"29878 None 14540755 CHEMBL3227400 \n",
"29879 None 14540756 CHEMBL3227400 \n",
"29880 None 14540757 CHEMBL3227401 \n",
"29881 None 14540758 CHEMBL3227401 \n",
"29882 None 14540759 CHEMBL3227401 \n",
"29883 None 14540760 CHEMBL3227401 \n",
"29884 None 14540761 CHEMBL3227401 \n",
"29885 None 14540762 CHEMBL3227401 \n",
"29886 None 14540763 CHEMBL3227401 \n",
"29887 None 14540764 CHEMBL3227401 \n",
"29888 None 14540765 CHEMBL3227401 \n",
"29889 None 14540766 CHEMBL3227401 \n",
"29890 None 14540767 CHEMBL3227401 \n",
"29891 None 14540768 CHEMBL3227401 \n",
"29892 None 14540769 CHEMBL3227401 \n",
"29893 None 14540770 CHEMBL3227401 \n",
"29894 None 14540771 CHEMBL3227401 \n",
"29895 None 14540772 CHEMBL3227401 \n",
"29896 None 14540773 CHEMBL3227401 \n",
"29897 None 14540774 CHEMBL3227401 \n",
"29898 None 14540775 CHEMBL3227401 \n",
"29899 None 14540776 CHEMBL3227401 \n",
"29900 None 14540777 CHEMBL3227401 \n",
"29901 None 14540778 CHEMBL3227401 \n",
"29902 None 14540779 CHEMBL3227401 \n",
"29903 None 14540781 CHEMBL3227399 \n",
"\n",
" assay_description assay_type \\\n",
"0 Agonist activity at TSHR expressed in HEK293 E... F \n",
"1 Agonist activity at TSHR expressed in HEK293 E... F \n",
"2 Agonist activity at TSHR expressed in HEK293 E... F \n",
"3 Agonist activity at TSHR expressed in HEK293 E... F \n",
"4 Agonist activity at TSHR expressed in HEK293 E... F \n",
"5 Agonist activity at TSHR expressed in HEK293 E... F \n",
"6 Agonist activity at TSHR expressed in HEK293 E... F \n",
"7 Agonist activity at TSHR expressed in HEK293 E... F \n",
"8 Agonist activity at TSHR expressed in HEK293 E... F \n",
"9 Agonist activity at TSHR expressed in HEK293 E... F \n",
"10 Agonist activity at TSHR expressed in HEK293 E... F \n",
"11 Agonist activity at TSHR expressed in HEK293 E... F \n",
"12 Agonist activity at TSHR expressed in HEK293 E... F \n",
"13 Agonist activity at TSHR expressed in HEK293 E... F \n",
"14 Agonist activity at TSHR expressed in HEK293 E... F \n",
"15 Agonist activity at TSHR expressed in HEK293 E... F \n",
"16 Agonist activity at TSHR expressed in HEK293 E... F \n",
"17 Agonist activity at TSHR expressed in HEK293 E... F \n",
"18 Agonist activity at TSHR expressed in HEK293 E... F \n",
"19 Agonist activity at TSHR expressed in HEK293 E... F \n",
"20 Agonist activity at TSHR expressed in HEK293 E... F \n",
"21 Agonist activity at TSHR expressed in HEK293 E... F \n",
"22 Agonist activity at TSHR expressed in HEK293 E... F \n",
"23 Agonist activity at TSHR expressed in HEK293 E... F \n",
"24 Agonist activity at TSHR expressed in HEK293 E... F \n",
"25 Agonist activity at TSHR expressed in HEK293 E... F \n",
"26 Agonist activity at TSHR expressed in HEK293 E... F \n",
"27 Agonist activity at TSHR expressed in HEK293 E... F \n",
"28 Agonist activity at TSHR expressed in HEK293 E... F \n",
"29 Agonist activity at TSHR expressed in HEK293 E... F \n",
"... ... ... \n",
"29874 Agonist activity at TSHR (unknown origin) tran... B \n",
"29875 Agonist activity at TSHR (unknown origin) tran... B \n",
"29876 Agonist activity at TSHR (unknown origin) tran... B \n",
"29877 Agonist activity at TSHR (unknown origin) tran... B \n",
"29878 Agonist activity at TSHR (unknown origin) tran... B \n",
"29879 Agonist activity at TSHR (unknown origin) tran... B \n",
"29880 Agonist activity at TSHR (unknown origin) tran... B \n",
"29881 Agonist activity at TSHR (unknown origin) tran... B \n",
"29882 Agonist activity at TSHR (unknown origin) tran... B \n",
"29883 Agonist activity at TSHR (unknown origin) tran... B \n",
"29884 Agonist activity at TSHR (unknown origin) tran... B \n",
"29885 Agonist activity at TSHR (unknown origin) tran... B \n",
"29886 Agonist activity at TSHR (unknown origin) tran... B \n",
"29887 Agonist activity at TSHR (unknown origin) tran... B \n",
"29888 Agonist activity at TSHR (unknown origin) tran... B \n",
"29889 Agonist activity at TSHR (unknown origin) tran... B \n",
"29890 Agonist activity at TSHR (unknown origin) tran... B \n",
"29891 Agonist activity at TSHR (unknown origin) tran... B \n",
"29892 Agonist activity at TSHR (unknown origin) tran... B \n",
"29893 Agonist activity at TSHR (unknown origin) tran... B \n",
"29894 Agonist activity at TSHR (unknown origin) tran... B \n",
"29895 Agonist activity at TSHR (unknown origin) tran... B \n",
"29896 Agonist activity at TSHR (unknown origin) tran... B \n",
"29897 Agonist activity at TSHR (unknown origin) tran... B \n",
"29898 Agonist activity at TSHR (unknown origin) tran... B \n",
"29899 Agonist activity at TSHR (unknown origin) tran... B \n",
"29900 Agonist activity at TSHR (unknown origin) tran... B \n",
"29901 Agonist activity at TSHR (unknown origin) tran... B \n",
"29902 Agonist activity at TSHR (unknown origin) tran... B \n",
"29903 Agonist activity at TSHR (unknown origin) B \n",
"\n",
" bao_endpoint bao_format bao_label \\\n",
"0 BAO_0000656 BAO_0000219 cell-based format \n",
"1 BAO_0000656 BAO_0000219 cell-based format \n",
"2 BAO_0000656 BAO_0000219 cell-based format \n",
"3 BAO_0000656 BAO_0000219 cell-based format \n",
"4 BAO_0000656 BAO_0000219 cell-based format \n",
"5 BAO_0000656 BAO_0000219 cell-based format \n",
"6 BAO_0000656 BAO_0000219 cell-based format \n",
"7 BAO_0000656 BAO_0000219 cell-based format \n",
"8 BAO_0000656 BAO_0000219 cell-based format \n",
"9 BAO_0000656 BAO_0000219 cell-based format \n",
"10 BAO_0000656 BAO_0000219 cell-based format \n",
"11 BAO_0000656 BAO_0000219 cell-based format \n",
"12 BAO_0000656 BAO_0000219 cell-based format \n",
"13 BAO_0000656 BAO_0000219 cell-based format \n",
"14 BAO_0000656 BAO_0000219 cell-based format \n",
"15 BAO_0000188 BAO_0000219 cell-based format \n",
"16 BAO_0000188 BAO_0000219 cell-based format \n",
"17 BAO_0000188 BAO_0000219 cell-based format \n",
"18 BAO_0000188 BAO_0000219 cell-based format \n",
"19 BAO_0000188 BAO_0000219 cell-based format \n",
"20 BAO_0000188 BAO_0000219 cell-based format \n",
"21 BAO_0000188 BAO_0000219 cell-based format \n",
"22 BAO_0000188 BAO_0000219 cell-based format \n",
"23 BAO_0000188 BAO_0000219 cell-based format \n",
"24 BAO_0000188 BAO_0000219 cell-based format \n",
"25 BAO_0000188 BAO_0000219 cell-based format \n",
"26 BAO_0000188 BAO_0000219 cell-based format \n",
"27 BAO_0000188 BAO_0000219 cell-based format \n",
"28 BAO_0000188 BAO_0000219 cell-based format \n",
"29 BAO_0000188 BAO_0000219 cell-based format \n",
"... ... ... ... \n",
"29874 BAO_0000188 BAO_0000019 assay format \n",
"29875 BAO_0000188 BAO_0000019 assay format \n",
"29876 BAO_0000188 BAO_0000019 assay format \n",
"29877 BAO_0000188 BAO_0000019 assay format \n",
"29878 BAO_0000188 BAO_0000019 assay format \n",
"29879 BAO_0000188 BAO_0000019 assay format \n",
"29880 BAO_0000656 BAO_0000019 assay format \n",
"29881 BAO_0000656 BAO_0000019 assay format \n",
"29882 BAO_0000656 BAO_0000019 assay format \n",
"29883 BAO_0000656 BAO_0000019 assay format \n",
"29884 BAO_0000656 BAO_0000019 assay format \n",
"29885 BAO_0000656 BAO_0000019 assay format \n",
"29886 BAO_0000656 BAO_0000019 assay format \n",
"29887 BAO_0000656 BAO_0000019 assay format \n",
"29888 BAO_0000656 BAO_0000019 assay format \n",
"29889 BAO_0000656 BAO_0000019 assay format \n",
"29890 BAO_0000656 BAO_0000019 assay format \n",
"29891 BAO_0000656 BAO_0000019 assay format \n",
"29892 BAO_0000656 BAO_0000019 assay format \n",
"29893 BAO_0000656 BAO_0000019 assay format \n",
"29894 BAO_0000656 BAO_0000019 assay format \n",
"29895 BAO_0000656 BAO_0000019 assay format \n",
"29896 BAO_0000656 BAO_0000019 assay format \n",
"29897 BAO_0000656 BAO_0000019 assay format \n",
"29898 BAO_0000656 BAO_0000019 assay format \n",
"29899 BAO_0000656 BAO_0000019 assay format \n",
"29900 BAO_0000656 BAO_0000019 assay format \n",
"29901 BAO_0000656 BAO_0000019 assay format \n",
"29902 BAO_0000656 BAO_0000019 assay format \n",
"29903 BAO_0000188 BAO_0000357 single protein format \n",
"\n",
" canonical_smiles \\\n",
"0 CSc1nc(c2cccc(O)c2)c3c(N)c(sc3n1)C(=O)NC(C)(C)C \n",
"1 CSc1nc(c2cccc(F)c2)c3c(N)c(sc3n1)C(=O)NC(C)(C)C \n",
"2 COc1cccc(c1OC)c2nc(SC)nc3sc(C(=O)NC(C)(C)C)c(N... \n",
"3 COc1cccc(c1)c2nc(SC)nc3sc(C(=O)NCCc4ccccc4)c(N... \n",
"4 COc1cccc(c1)c2nc(SC)nc3sc(C(=O)NCc4ccccc4)c(N)c23 \n",
"5 COc1cccc(c1)c2nc(SC)nc3sc(C(=O)NCC#N)c(N)c23 \n",
"6 COc1cccc(c1)c2nc(SC)nc3sc(C(=O)NCCO)c(N)c23 \n",
"7 COc1cccc(c1)c2nc(SC)nc3sc(C(=O)NNC(=O)OC(C)(C)... \n",
"8 COc1cccc(c1)c2nc(SC)nc3sc(C(=O)NNC(C)(C)C)c(N)c23 \n",
"9 COc1cccc(c1)c2nc(SC)nc3sc(C(=O)N(C)C)c(N)c23 \n",
"10 COc1cccc(c1)c2nc(SC)nc3sc(C(=O)NN)c(N)c23 \n",
"11 COc1cccc(c1)c2nc(SC)nc3sc(C(=O)N(C)C(C)(C)C)c(... \n",
"12 CCNC(=O)c1sc2nc(SC)nc(c3cccc(OC)c3)c2c1N \n",
"13 CCOC(=O)c1sc2nc(SC)nc(c3cccc(OC)c3)c2c1N \n",
"14 COc1cccc(c1)c2nc(SC)nc3sc(C(=O)NC(C)(C)C)c(N)c23 \n",
"15 CSc1nc(c2cccc(O)c2)c3c(N)c(sc3n1)C(=O)NC(C)(C)C \n",
"16 CSc1nc(c2cccc(F)c2)c3c(N)c(sc3n1)C(=O)NC(C)(C)C \n",
"17 COc1cccc(c1OC)c2nc(SC)nc3sc(C(=O)NC(C)(C)C)c(N... \n",
"18 COc1cccc(c1)c2nc(SC)nc3sc(C(=O)NCCc4ccccc4)c(N... \n",
"19 COc1cccc(c1)c2nc(SC)nc3sc(C(=O)NCc4ccccc4)c(N)c23 \n",
"20 COc1cccc(c1)c2nc(SC)nc3sc(C(=O)NCC#N)c(N)c23 \n",
"21 COc1cccc(c1)c2nc(SC)nc3sc(C(=O)NCCO)c(N)c23 \n",
"22 COc1cccc(c1)c2nc(SC)nc3sc(C(=O)NNC(=O)OC(C)(C)... \n",
"23 COc1cccc(c1)c2nc(SC)nc3sc(C(=O)NNC(C)(C)C)c(N)c23 \n",
"24 COc1cccc(c1)c2nc(SC)nc3sc(C(=O)N(C)C)c(N)c23 \n",
"25 COc1cccc(c1)c2nc(SC)nc3sc(C(=O)NN)c(N)c23 \n",
"26 COc1cccc(c1)c2nc(SC)nc3sc(C(=O)N(C)C(C)(C)C)c(... \n",
"27 CCNC(=O)c1sc2nc(SC)nc(c3cccc(OC)c3)c2c1N \n",
"28 CCOC(=O)c1sc2nc(SC)nc(c3cccc(OC)c3)c2c1N \n",
"29 COc1cccc(c1)c2nc(SC)nc3sc(C(=O)NC(C)(C)C)c(N)c23 \n",
"... ... \n",
"29874 COc1ccc(cc1COc2cccc(F)c2)C3Nc4ccccc4C(=O)N3Cc5... \n",
"29875 COc1ccc(cc1CSc2ccc(NC(=O)C)cc2)C3Nc4ccccc4C(=O... \n",
"29876 COc1ccc(cc1CSc2ccc(NC(=O)C)cc2)C3Nc4cccc(O)c4C... \n",
"29877 COc1ccc(cc1COc2ccc(NC(=O)C)cc2)C3=Nc4ccccc4C(=... \n",
"29878 COc1ccc(cc1COc2ccc(NC(=O)C)cc2)C3=Nc4ccccc4C(=... \n",
"29879 COc1ccc(cc1COc2ccc(NC(=O)C)cc2)C3=Nc4cccc(O)c4... \n",
"29880 COc1ccc(cc1COc2ccc(NC(=O)C)cc2)C3Nc4ccccc4C(=O... \n",
"29881 COc1ccc(cc1COc2ccc(NC(=O)C)cc2)C3Nc4cccc(OC)c4... \n",
"29882 COc1ccc(cc1COc2ccc(NC(=O)C)cc2)C3Nc4ccc(O)cc4C... \n",
"29883 COc1ccc(cc1COc2ccc(NC(=O)C)cc2)C3Nc4cccc(F)c4C... \n",
"29884 COc1ccc(cc1COc2ccc(NC(=O)C)cc2)C3Nc4ccccc4C(=O... \n",
"29885 COc1ccc(cc1COc2ccc(NC(=O)C)cc2)C3Nc4ccccc4C(=O... \n",
"29886 CCCCN1C(Nc2ccccc2C1=O)c3ccc(OC)c(COc4ccc(NC(=O... \n",
"29887 COc1ccc(cc1COc2ccc(NC(=O)C)cc2)C3Nc4ccccc4C(=O... \n",
"29888 COc1ccc(cc1COc2ccc(NC(=O)C)cc2)C3NC(=O)c4ccccc4N3 \n",
"29889 COc1ccc(cc1COc2ccc(NC(=O)C)cc2)C3Nc4ccccc4C(=O... \n",
"29890 COc1ccc(cc1COc2ccc(NC(=O)C)cc2)C3Nc4ccccc4C(=O... \n",
"29891 COc1ccc(cc1COc2ccc(NC(=O)C)cc2)C3Nc4ccccc4C(=O... \n",
"29892 CC(=O)Nc1ccc(OCc2cccc(c2)C3Nc4ccccc4C(=O)N3Cc5... \n",
"29893 COc1ccc(OCc2cc(ccc2OC)C3Nc4ccccc4C(=O)N3Cc5ccc... \n",
"29894 COc1ccc(cc1COc2ccccc2)C3Nc4ccccc4C(=O)N3Cc5ccccc5 \n",
"29895 COc1ccc(cc1COc2cccc(NC(=O)C)c2)C3Nc4ccccc4C(=O... \n",
"29896 COc1ccc(cc1COc2ccc(cc2)C#N)C3Nc4ccccc4C(=O)N3C... \n",
"29897 COc1ccc(cc1COc2cccc(F)c2)C3Nc4ccccc4C(=O)N3Cc5... \n",
"29898 COc1ccc(cc1CSc2ccc(NC(=O)C)cc2)C3Nc4ccccc4C(=O... \n",
"29899 COc1ccc(cc1CSc2ccc(NC(=O)C)cc2)C3Nc4cccc(O)c4C... \n",
"29900 COc1ccc(cc1COc2ccc(NC(=O)C)cc2)C3=Nc4ccccc4C(=... \n",
"29901 COc1ccc(cc1COc2ccc(NC(=O)C)cc2)C3=Nc4ccccc4C(=... \n",
"29902 COc1ccc(cc1COc2ccc(NC(=O)C)cc2)C3=Nc4cccc(O)c4... \n",
"29903 COc1cccc(c1)c2nc(SC)nc3sc(C(=O)NC(C)(C)C)c(N)c23 \n",
"\n",
" data_validity_comment ... standard_flag standard_relation \\\n",
"0 None ... False = \n",
"1 None ... False = \n",
"2 None ... False = \n",
"3 None ... False = \n",
"4 None ... False = \n",
"5 None ... False = \n",
"6 None ... False = \n",
"7 None ... False = \n",
"8 None ... False = \n",
"9 None ... False = \n",
"10 None ... False = \n",
"11 None ... False = \n",
"12 None ... False = \n",
"13 None ... False = \n",
"14 None ... False = \n",
"15 None ... False None \n",
"16 None ... False None \n",
"17 None ... False None \n",
"18 None ... False None \n",
"19 None ... False None \n",
"20 None ... False None \n",
"21 None ... False None \n",
"22 None ... False None \n",
"23 None ... False None \n",
"24 None ... False None \n",
"25 None ... False None \n",
"26 None ... False None \n",
"27 None ... False None \n",
"28 None ... False None \n",
"29 None ... True = \n",
"... ... ... ... ... \n",
"29874 None ... False None \n",
"29875 None ... True = \n",
"29876 None ... True = \n",
"29877 None ... True = \n",
"29878 None ... True = \n",
"29879 None ... True = \n",
"29880 None ... False = \n",
"29881 None ... False = \n",
"29882 None ... False = \n",
"29883 None ... False = \n",
"29884 None ... False = \n",
"29885 None ... False = \n",
"29886 None ... False = \n",
"29887 None ... False = \n",
"29888 None ... False = \n",
"29889 None ... False = \n",
"29890 None ... False = \n",
"29891 None ... False = \n",
"29892 None ... False = \n",
"29893 None ... False = \n",
"29894 None ... False = \n",
"29895 None ... False = \n",
"29896 None ... False = \n",
"29897 None ... False = \n",
"29898 None ... False = \n",
"29899 None ... False = \n",
"29900 None ... False = \n",
"29901 None ... False = \n",
"29902 None ... False = \n",
"29903 None ... True = \n",
"\n",
" standard_type standard_units standard_value target_chembl_id \\\n",
"0 Efficacy % 11.2 CHEMBL1963 \n",
"1 Efficacy % 8.1 CHEMBL1963 \n",
"2 Efficacy % 3 CHEMBL1963 \n",
"3 Efficacy % 4.3 CHEMBL1963 \n",
"4 Efficacy % 3 CHEMBL1963 \n",
"5 Efficacy % 3.6 CHEMBL1963 \n",
"6 Efficacy % 2.9 CHEMBL1963 \n",
"7 Efficacy % 1.9 CHEMBL1963 \n",
"8 Efficacy % 6.4 CHEMBL1963 \n",
"9 Efficacy % 4 CHEMBL1963 \n",
"10 Efficacy % 6.1 CHEMBL1963 \n",
"11 Efficacy % 3.6 CHEMBL1963 \n",
"12 Efficacy % 2.3 CHEMBL1963 \n",
"13 Efficacy % 1.5 CHEMBL1963 \n",
"14 Efficacy % 23.4 CHEMBL1963 \n",
"15 EC50 None None CHEMBL1963 \n",
"16 EC50 None None CHEMBL1963 \n",
"17 EC50 None None CHEMBL1963 \n",
"18 EC50 None None CHEMBL1963 \n",
"19 EC50 None None CHEMBL1963 \n",
"20 EC50 None None CHEMBL1963 \n",
"21 EC50 None None CHEMBL1963 \n",
"22 EC50 None None CHEMBL1963 \n",
"23 EC50 None None CHEMBL1963 \n",
"24 EC50 None None CHEMBL1963 \n",
"25 EC50 None None CHEMBL1963 \n",
"26 EC50 None None CHEMBL1963 \n",
"27 EC50 None None CHEMBL1963 \n",
"28 EC50 None None CHEMBL1963 \n",
"29 EC50 nM 6500 CHEMBL1963 \n",
"... ... ... ... ... \n",
"29874 EC50 None None CHEMBL1963 \n",
"29875 EC50 nM 80 CHEMBL1963 \n",
"29876 EC50 nM 18 CHEMBL1963 \n",
"29877 EC50 nM 930 CHEMBL1963 \n",
"29878 EC50 nM 960 CHEMBL1963 \n",
"29879 EC50 nM 550 CHEMBL1963 \n",
"29880 Emax % 101 CHEMBL1963 \n",
"29881 Emax % 49.1 CHEMBL1963 \n",
"29882 Emax % 93.3 CHEMBL1963 \n",
"29883 Emax % 94.7 CHEMBL1963 \n",
"29884 Emax % 75.1 CHEMBL1963 \n",
"29885 Emax % 99.8 CHEMBL1963 \n",
"29886 Emax % 112 CHEMBL1963 \n",
"29887 Emax % 70.3 CHEMBL1963 \n",
"29888 Emax % 39.5 CHEMBL1963 \n",
"29889 Emax % 10.1 CHEMBL1963 \n",
"29890 Emax % 19.7 CHEMBL1963 \n",
"29891 Emax % 102.5 CHEMBL1963 \n",
"29892 Emax % 36.8 CHEMBL1963 \n",
"29893 Emax % 46.3 CHEMBL1963 \n",
"29894 Emax % 25.6 CHEMBL1963 \n",
"29895 Emax % 24.8 CHEMBL1963 \n",
"29896 Emax % 11.7 CHEMBL1963 \n",
"29897 Emax % 7.4 CHEMBL1963 \n",
"29898 Emax % 95.7 CHEMBL1963 \n",
"29899 Emax % 69.6 CHEMBL1963 \n",
"29900 Emax % 59 CHEMBL1963 \n",
"29901 Emax % 97.4 CHEMBL1963 \n",
"29902 Emax % 98.6 CHEMBL1963 \n",
"29903 EC50 nM 7700 CHEMBL1963 \n",
"\n",
" target_organism target_pref_name target_tax_id \\\n",
"0 Homo sapiens Thyroid stimulating hormone receptor 9606 \n",
"1 Homo sapiens Thyroid stimulating hormone receptor 9606 \n",
"2 Homo sapiens Thyroid stimulating hormone receptor 9606 \n",
"3 Homo sapiens Thyroid stimulating hormone receptor 9606 \n",
"4 Homo sapiens Thyroid stimulating hormone receptor 9606 \n",
"5 Homo sapiens Thyroid stimulating hormone receptor 9606 \n",
"6 Homo sapiens Thyroid stimulating hormone receptor 9606 \n",
"7 Homo sapiens Thyroid stimulating hormone receptor 9606 \n",
"8 Homo sapiens Thyroid stimulating hormone receptor 9606 \n",
"9 Homo sapiens Thyroid stimulating hormone receptor 9606 \n",
"10 Homo sapiens Thyroid stimulating hormone receptor 9606 \n",
"11 Homo sapiens Thyroid stimulating hormone receptor 9606 \n",
"12 Homo sapiens Thyroid stimulating hormone receptor 9606 \n",
"13 Homo sapiens Thyroid stimulating hormone receptor 9606 \n",
"14 Homo sapiens Thyroid stimulating hormone receptor 9606 \n",
"15 Homo sapiens Thyroid stimulating hormone receptor 9606 \n",
"16 Homo sapiens Thyroid stimulating hormone receptor 9606 \n",
"17 Homo sapiens Thyroid stimulating hormone receptor 9606 \n",
"18 Homo sapiens Thyroid stimulating hormone receptor 9606 \n",
"19 Homo sapiens Thyroid stimulating hormone receptor 9606 \n",
"20 Homo sapiens Thyroid stimulating hormone receptor 9606 \n",
"21 Homo sapiens Thyroid stimulating hormone receptor 9606 \n",
"22 Homo sapiens Thyroid stimulating hormone receptor 9606 \n",
"23 Homo sapiens Thyroid stimulating hormone receptor 9606 \n",
"24 Homo sapiens Thyroid stimulating hormone receptor 9606 \n",
"25 Homo sapiens Thyroid stimulating hormone receptor 9606 \n",
"26 Homo sapiens Thyroid stimulating hormone receptor 9606 \n",
"27 Homo sapiens Thyroid stimulating hormone receptor 9606 \n",
"28 Homo sapiens Thyroid stimulating hormone receptor 9606 \n",
"29 Homo sapiens Thyroid stimulating hormone receptor 9606 \n",
"... ... ... ... \n",
"29874 Homo sapiens Thyroid stimulating hormone receptor 9606 \n",
"29875 Homo sapiens Thyroid stimulating hormone receptor 9606 \n",
"29876 Homo sapiens Thyroid stimulating hormone receptor 9606 \n",
"29877 Homo sapiens Thyroid stimulating hormone receptor 9606 \n",
"29878 Homo sapiens Thyroid stimulating hormone receptor 9606 \n",
"29879 Homo sapiens Thyroid stimulating hormone receptor 9606 \n",
"29880 Homo sapiens Thyroid stimulating hormone receptor 9606 \n",
"29881 Homo sapiens Thyroid stimulating hormone receptor 9606 \n",
"29882 Homo sapiens Thyroid stimulating hormone receptor 9606 \n",
"29883 Homo sapiens Thyroid stimulating hormone receptor 9606 \n",
"29884 Homo sapiens Thyroid stimulating hormone receptor 9606 \n",
"29885 Homo sapiens Thyroid stimulating hormone receptor 9606 \n",
"29886 Homo sapiens Thyroid stimulating hormone receptor 9606 \n",
"29887 Homo sapiens Thyroid stimulating hormone receptor 9606 \n",
"29888 Homo sapiens Thyroid stimulating hormone receptor 9606 \n",
"29889 Homo sapiens Thyroid stimulating hormone receptor 9606 \n",
"29890 Homo sapiens Thyroid stimulating hormone receptor 9606 \n",
"29891 Homo sapiens Thyroid stimulating hormone receptor 9606 \n",
"29892 Homo sapiens Thyroid stimulating hormone receptor 9606 \n",
"29893 Homo sapiens Thyroid stimulating hormone receptor 9606 \n",
"29894 Homo sapiens Thyroid stimulating hormone receptor 9606 \n",
"29895 Homo sapiens Thyroid stimulating hormone receptor 9606 \n",
"29896 Homo sapiens Thyroid stimulating hormone receptor 9606 \n",
"29897 Homo sapiens Thyroid stimulating hormone receptor 9606 \n",
"29898 Homo sapiens Thyroid stimulating hormone receptor 9606 \n",
"29899 Homo sapiens Thyroid stimulating hormone receptor 9606 \n",
"29900 Homo sapiens Thyroid stimulating hormone receptor 9606 \n",
"29901 Homo sapiens Thyroid stimulating hormone receptor 9606 \n",
"29902 Homo sapiens Thyroid stimulating hormone receptor 9606 \n",
"29903 Homo sapiens Thyroid stimulating hormone receptor 9606 \n",
"\n",
" uo_units \n",
"0 UO_0000187 \n",
"1 UO_0000187 \n",
"2 UO_0000187 \n",
"3 UO_0000187 \n",
"4 UO_0000187 \n",
"5 UO_0000187 \n",
"6 UO_0000187 \n",
"7 UO_0000187 \n",
"8 UO_0000187 \n",
"9 UO_0000187 \n",
"10 UO_0000187 \n",
"11 UO_0000187 \n",
"12 UO_0000187 \n",
"13 UO_0000187 \n",
"14 UO_0000187 \n",
"15 None \n",
"16 None \n",
"17 None \n",
"18 None \n",
"19 None \n",
"20 None \n",
"21 None \n",
"22 None \n",
"23 None \n",
"24 None \n",
"25 None \n",
"26 None \n",
"27 None \n",
"28 None \n",
"29 UO_0000065 \n",
"... ... \n",
"29874 None \n",
"29875 UO_0000065 \n",
"29876 UO_0000065 \n",
"29877 UO_0000065 \n",
"29878 UO_0000065 \n",
"29879 UO_0000065 \n",
"29880 UO_0000187 \n",
"29881 UO_0000187 \n",
"29882 UO_0000187 \n",
"29883 UO_0000187 \n",
"29884 UO_0000187 \n",
"29885 UO_0000187 \n",
"29886 UO_0000187 \n",
"29887 UO_0000187 \n",
"29888 UO_0000187 \n",
"29889 UO_0000187 \n",
"29890 UO_0000187 \n",
"29891 UO_0000187 \n",
"29892 UO_0000187 \n",
"29893 UO_0000187 \n",
"29894 UO_0000187 \n",
"29895 UO_0000187 \n",
"29896 UO_0000187 \n",
"29897 UO_0000187 \n",
"29898 UO_0000187 \n",
"29899 UO_0000187 \n",
"29900 UO_0000187 \n",
"29901 UO_0000187 \n",
"29902 UO_0000187 \n",
"29903 UO_0000065 \n",
"\n",
"[29904 rows x 36 columns]"
]
},
"execution_count": 15,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"full_df"
]
},
{
"cell_type": "code",
"execution_count": 23,
"metadata": {},
"outputs": [
{
"data": {
"text/plain": [
"Index(['activity_comment', 'activity_id', 'assay_chembl_id',\n",
" 'assay_description', 'assay_type', 'bao_endpoint', 'bao_format',\n",
" 'bao_label', 'canonical_smiles', 'data_validity_comment',\n",
" 'data_validity_description', 'document_chembl_id', 'document_journal',\n",
" 'document_year', 'ligand_efficiency', 'molecule_chembl_id',\n",
" 'parent_molecule_chembl_id', 'pchembl_value', 'potential_duplicate',\n",
" 'published_relation', 'published_type', 'published_units',\n",
" 'published_value', 'qudt_units', 'record_id', 'src_id', 'standard_flag',\n",
" 'standard_relation', 'standard_type', 'standard_units',\n",
" 'standard_value', 'target_chembl_id', 'target_organism',\n",
" 'target_pref_name', 'target_tax_id', 'uo_units'],\n",
" dtype='object')"
]
},
"execution_count": 23,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"full_df.keys()"
]
},
{
"cell_type": "code",
"execution_count": 24,
"metadata": {},
"outputs": [
{
"data": {
"text/html": [
"<div>\n",
"<style scoped>\n",
" .dataframe tbody tr th:only-of-type {\n",
" vertical-align: middle;\n",
" }\n",
"\n",
" .dataframe tbody tr th {\n",
" vertical-align: top;\n",
" }\n",
"\n",
" .dataframe thead th {\n",
" text-align: right;\n",
" }\n",
"</style>\n",
"<table border=\"1\" class=\"dataframe\">\n",
" <thead>\n",
" <tr style=\"text-align: right;\">\n",
" <th></th>\n",
" <th>molecule_chembl_id</th>\n",
" <th>canonical_smiles</th>\n",
" <th>pchembl_value</th>\n",
" </tr>\n",
" </thead>\n",
" <tbody>\n",
" <tr>\n",
" <th>0</th>\n",
" <td>CHEMBL378091</td>\n",
" <td>CSc1nc(c2cccc(O)c2)c3c(N)c(sc3n1)C(=O)NC(C)(C)C</td>\n",
" <td>None</td>\n",
" </tr>\n",
" <tr>\n",
" <th>1</th>\n",
" <td>CHEMBL212815</td>\n",
" <td>CSc1nc(c2cccc(F)c2)c3c(N)c(sc3n1)C(=O)NC(C)(C)C</td>\n",
" <td>None</td>\n",
" </tr>\n",
" <tr>\n",
" <th>2</th>\n",
" <td>CHEMBL377769</td>\n",
" <td>COc1cccc(c1OC)c2nc(SC)nc3sc(C(=O)NC(C)(C)C)c(N...</td>\n",
" <td>None</td>\n",
" </tr>\n",
" <tr>\n",
" <th>3</th>\n",
" <td>CHEMBL209634</td>\n",
" <td>COc1cccc(c1)c2nc(SC)nc3sc(C(=O)NCCc4ccccc4)c(N...</td>\n",
" <td>None</td>\n",
" </tr>\n",
" <tr>\n",
" <th>4</th>\n",
" <td>CHEMBL378078</td>\n",
" <td>COc1cccc(c1)c2nc(SC)nc3sc(C(=O)NCc4ccccc4)c(N)c23</td>\n",
" <td>None</td>\n",
" </tr>\n",
" <tr>\n",
" <th>5</th>\n",
" <td>CHEMBL414862</td>\n",
" <td>COc1cccc(c1)c2nc(SC)nc3sc(C(=O)NCC#N)c(N)c23</td>\n",
" <td>None</td>\n",
" </tr>\n",
" <tr>\n",
" <th>6</th>\n",
" <td>CHEMBL209214</td>\n",
" <td>COc1cccc(c1)c2nc(SC)nc3sc(C(=O)NCCO)c(N)c23</td>\n",
" <td>None</td>\n",
" </tr>\n",
" <tr>\n",
" <th>7</th>\n",
" <td>CHEMBL211406</td>\n",
" <td>COc1cccc(c1)c2nc(SC)nc3sc(C(=O)NNC(=O)OC(C)(C)...</td>\n",
" <td>None</td>\n",
" </tr>\n",
" <tr>\n",
" <th>8</th>\n",
" <td>CHEMBL209468</td>\n",
" <td>COc1cccc(c1)c2nc(SC)nc3sc(C(=O)NNC(C)(C)C)c(N)c23</td>\n",
" <td>None</td>\n",
" </tr>\n",
" <tr>\n",
" <th>9</th>\n",
" <td>CHEMBL209418</td>\n",
" <td>COc1cccc(c1)c2nc(SC)nc3sc(C(=O)N(C)C)c(N)c23</td>\n",
" <td>None</td>\n",
" </tr>\n",
" <tr>\n",
" <th>10</th>\n",
" <td>CHEMBL212421</td>\n",
" <td>COc1cccc(c1)c2nc(SC)nc3sc(C(=O)NN)c(N)c23</td>\n",
" <td>None</td>\n",
" </tr>\n",
" <tr>\n",
" <th>11</th>\n",
" <td>CHEMBL377399</td>\n",
" <td>COc1cccc(c1)c2nc(SC)nc3sc(C(=O)N(C)C(C)(C)C)c(...</td>\n",
" <td>None</td>\n",
" </tr>\n",
" <tr>\n",
" <th>12</th>\n",
" <td>CHEMBL211872</td>\n",
" <td>CCNC(=O)c1sc2nc(SC)nc(c3cccc(OC)c3)c2c1N</td>\n",
" <td>None</td>\n",
" </tr>\n",
" <tr>\n",
" <th>13</th>\n",
" <td>CHEMBL213681</td>\n",
" <td>CCOC(=O)c1sc2nc(SC)nc(c3cccc(OC)c3)c2c1N</td>\n",
" <td>None</td>\n",
" </tr>\n",
" <tr>\n",
" <th>14</th>\n",
" <td>CHEMBL211405</td>\n",
" <td>COc1cccc(c1)c2nc(SC)nc3sc(C(=O)NC(C)(C)C)c(N)c23</td>\n",
" <td>None</td>\n",
" </tr>\n",
" <tr>\n",
" <th>15</th>\n",
" <td>CHEMBL378091</td>\n",
" <td>CSc1nc(c2cccc(O)c2)c3c(N)c(sc3n1)C(=O)NC(C)(C)C</td>\n",
" <td>None</td>\n",
" </tr>\n",
" <tr>\n",
" <th>16</th>\n",
" <td>CHEMBL212815</td>\n",
" <td>CSc1nc(c2cccc(F)c2)c3c(N)c(sc3n1)C(=O)NC(C)(C)C</td>\n",
" <td>None</td>\n",
" </tr>\n",
" <tr>\n",
" <th>17</th>\n",
" <td>CHEMBL377769</td>\n",
" <td>COc1cccc(c1OC)c2nc(SC)nc3sc(C(=O)NC(C)(C)C)c(N...</td>\n",
" <td>None</td>\n",
" </tr>\n",
" <tr>\n",
" <th>18</th>\n",
" <td>CHEMBL209634</td>\n",
" <td>COc1cccc(c1)c2nc(SC)nc3sc(C(=O)NCCc4ccccc4)c(N...</td>\n",
" <td>None</td>\n",
" </tr>\n",
" <tr>\n",
" <th>19</th>\n",
" <td>CHEMBL378078</td>\n",
" <td>COc1cccc(c1)c2nc(SC)nc3sc(C(=O)NCc4ccccc4)c(N)c23</td>\n",
" <td>None</td>\n",
" </tr>\n",
" <tr>\n",
" <th>20</th>\n",
" <td>CHEMBL414862</td>\n",
" <td>COc1cccc(c1)c2nc(SC)nc3sc(C(=O)NCC#N)c(N)c23</td>\n",
" <td>None</td>\n",
" </tr>\n",
" <tr>\n",
" <th>21</th>\n",
" <td>CHEMBL209214</td>\n",
" <td>COc1cccc(c1)c2nc(SC)nc3sc(C(=O)NCCO)c(N)c23</td>\n",
" <td>None</td>\n",
" </tr>\n",
" <tr>\n",
" <th>22</th>\n",
" <td>CHEMBL211406</td>\n",
" <td>COc1cccc(c1)c2nc(SC)nc3sc(C(=O)NNC(=O)OC(C)(C)...</td>\n",
" <td>None</td>\n",
" </tr>\n",
" <tr>\n",
" <th>23</th>\n",
" <td>CHEMBL209468</td>\n",
" <td>COc1cccc(c1)c2nc(SC)nc3sc(C(=O)NNC(C)(C)C)c(N)c23</td>\n",
" <td>None</td>\n",
" </tr>\n",
" <tr>\n",
" <th>24</th>\n",
" <td>CHEMBL209418</td>\n",
" <td>COc1cccc(c1)c2nc(SC)nc3sc(C(=O)N(C)C)c(N)c23</td>\n",
" <td>None</td>\n",
" </tr>\n",
" <tr>\n",
" <th>25</th>\n",
" <td>CHEMBL212421</td>\n",
" <td>COc1cccc(c1)c2nc(SC)nc3sc(C(=O)NN)c(N)c23</td>\n",
" <td>None</td>\n",
" </tr>\n",
" <tr>\n",
" <th>26</th>\n",
" <td>CHEMBL377399</td>\n",
" <td>COc1cccc(c1)c2nc(SC)nc3sc(C(=O)N(C)C(C)(C)C)c(...</td>\n",
" <td>None</td>\n",
" </tr>\n",
" <tr>\n",
" <th>27</th>\n",
" <td>CHEMBL211872</td>\n",
" <td>CCNC(=O)c1sc2nc(SC)nc(c3cccc(OC)c3)c2c1N</td>\n",
" <td>None</td>\n",
" </tr>\n",
" <tr>\n",
" <th>28</th>\n",
" <td>CHEMBL213681</td>\n",
" <td>CCOC(=O)c1sc2nc(SC)nc(c3cccc(OC)c3)c2c1N</td>\n",
" <td>None</td>\n",
" </tr>\n",
" <tr>\n",
" <th>29</th>\n",
" <td>CHEMBL211405</td>\n",
" <td>COc1cccc(c1)c2nc(SC)nc3sc(C(=O)NC(C)(C)C)c(N)c23</td>\n",
" <td>5.19</td>\n",
" </tr>\n",
" <tr>\n",
" <th>...</th>\n",
" <td>...</td>\n",
" <td>...</td>\n",
" <td>...</td>\n",
" </tr>\n",
" <tr>\n",
" <th>29874</th>\n",
" <td>CHEMBL1714059</td>\n",
" <td>COc1ccc(cc1COc2cccc(F)c2)C3Nc4ccccc4C(=O)N3Cc5...</td>\n",
" <td>None</td>\n",
" </tr>\n",
" <tr>\n",
" <th>29875</th>\n",
" <td>CHEMBL1719708</td>\n",
" <td>COc1ccc(cc1CSc2ccc(NC(=O)C)cc2)C3Nc4ccccc4C(=O...</td>\n",
" <td>7.1</td>\n",
" </tr>\n",
" <tr>\n",
" <th>29876</th>\n",
" <td>CHEMBL1715624</td>\n",
" <td>COc1ccc(cc1CSc2ccc(NC(=O)C)cc2)C3Nc4cccc(O)c4C...</td>\n",
" <td>7.75</td>\n",
" </tr>\n",
" <tr>\n",
" <th>29877</th>\n",
" <td>CHEMBL1370580</td>\n",
" <td>COc1ccc(cc1COc2ccc(NC(=O)C)cc2)C3=Nc4ccccc4C(=...</td>\n",
" <td>6.03</td>\n",
" </tr>\n",
" <tr>\n",
" <th>29878</th>\n",
" <td>CHEMBL1357440</td>\n",
" <td>COc1ccc(cc1COc2ccc(NC(=O)C)cc2)C3=Nc4ccccc4C(=...</td>\n",
" <td>6.02</td>\n",
" </tr>\n",
" <tr>\n",
" <th>29879</th>\n",
" <td>CHEMBL1718442</td>\n",
" <td>COc1ccc(cc1COc2ccc(NC(=O)C)cc2)C3=Nc4cccc(O)c4...</td>\n",
" <td>6.26</td>\n",
" </tr>\n",
" <tr>\n",
" <th>29880</th>\n",
" <td>CHEMBL1332208</td>\n",
" <td>COc1ccc(cc1COc2ccc(NC(=O)C)cc2)C3Nc4ccccc4C(=O...</td>\n",
" <td>None</td>\n",
" </tr>\n",
" <tr>\n",
" <th>29881</th>\n",
" <td>CHEMBL1473939</td>\n",
" <td>COc1ccc(cc1COc2ccc(NC(=O)C)cc2)C3Nc4cccc(OC)c4...</td>\n",
" <td>None</td>\n",
" </tr>\n",
" <tr>\n",
" <th>29882</th>\n",
" <td>CHEMBL1705547</td>\n",
" <td>COc1ccc(cc1COc2ccc(NC(=O)C)cc2)C3Nc4ccc(O)cc4C...</td>\n",
" <td>None</td>\n",
" </tr>\n",
" <tr>\n",
" <th>29883</th>\n",
" <td>CHEMBL1708839</td>\n",
" <td>COc1ccc(cc1COc2ccc(NC(=O)C)cc2)C3Nc4cccc(F)c4C...</td>\n",
" <td>None</td>\n",
" </tr>\n",
" <tr>\n",
" <th>29884</th>\n",
" <td>CHEMBL1701447</td>\n",
" <td>COc1ccc(cc1COc2ccc(NC(=O)C)cc2)C3Nc4ccccc4C(=O...</td>\n",
" <td>None</td>\n",
" </tr>\n",
" <tr>\n",
" <th>29885</th>\n",
" <td>CHEMBL1331194</td>\n",
" <td>COc1ccc(cc1COc2ccc(NC(=O)C)cc2)C3Nc4ccccc4C(=O...</td>\n",
" <td>None</td>\n",
" </tr>\n",
" <tr>\n",
" <th>29886</th>\n",
" <td>CHEMBL1315387</td>\n",
" <td>CCCCN1C(Nc2ccccc2C1=O)c3ccc(OC)c(COc4ccc(NC(=O...</td>\n",
" <td>None</td>\n",
" </tr>\n",
" <tr>\n",
" <th>29887</th>\n",
" <td>CHEMBL1571865</td>\n",
" <td>COc1ccc(cc1COc2ccc(NC(=O)C)cc2)C3Nc4ccccc4C(=O...</td>\n",
" <td>None</td>\n",
" </tr>\n",
" <tr>\n",
" <th>29888</th>\n",
" <td>CHEMBL1709817</td>\n",
" <td>COc1ccc(cc1COc2ccc(NC(=O)C)cc2)C3NC(=O)c4ccccc4N3</td>\n",
" <td>None</td>\n",
" </tr>\n",
" <tr>\n",
" <th>29889</th>\n",
" <td>CHEMBL1704817</td>\n",
" <td>COc1ccc(cc1COc2ccc(NC(=O)C)cc2)C3Nc4ccccc4C(=O...</td>\n",
" <td>None</td>\n",
" </tr>\n",
" <tr>\n",
" <th>29890</th>\n",
" <td>CHEMBL1374830</td>\n",
" <td>COc1ccc(cc1COc2ccc(NC(=O)C)cc2)C3Nc4ccccc4C(=O...</td>\n",
" <td>None</td>\n",
" </tr>\n",
" <tr>\n",
" <th>29891</th>\n",
" <td>CHEMBL1589735</td>\n",
" <td>COc1ccc(cc1COc2ccc(NC(=O)C)cc2)C3Nc4ccccc4C(=O...</td>\n",
" <td>None</td>\n",
" </tr>\n",
" <tr>\n",
" <th>29892</th>\n",
" <td>CHEMBL1720417</td>\n",
" <td>CC(=O)Nc1ccc(OCc2cccc(c2)C3Nc4ccccc4C(=O)N3Cc5...</td>\n",
" <td>None</td>\n",
" </tr>\n",
" <tr>\n",
" <th>29893</th>\n",
" <td>CHEMBL1563670</td>\n",
" <td>COc1ccc(OCc2cc(ccc2OC)C3Nc4ccccc4C(=O)N3Cc5ccc...</td>\n",
" <td>None</td>\n",
" </tr>\n",
" <tr>\n",
" <th>29894</th>\n",
" <td>CHEMBL1729165</td>\n",
" <td>COc1ccc(cc1COc2ccccc2)C3Nc4ccccc4C(=O)N3Cc5ccccc5</td>\n",
" <td>None</td>\n",
" </tr>\n",
" <tr>\n",
" <th>29895</th>\n",
" <td>CHEMBL1706950</td>\n",
" <td>COc1ccc(cc1COc2cccc(NC(=O)C)c2)C3Nc4ccccc4C(=O...</td>\n",
" <td>None</td>\n",
" </tr>\n",
" <tr>\n",
" <th>29896</th>\n",
" <td>CHEMBL1717471</td>\n",
" <td>COc1ccc(cc1COc2ccc(cc2)C#N)C3Nc4ccccc4C(=O)N3C...</td>\n",
" <td>None</td>\n",
" </tr>\n",
" <tr>\n",
" <th>29897</th>\n",
" <td>CHEMBL1714059</td>\n",
" <td>COc1ccc(cc1COc2cccc(F)c2)C3Nc4ccccc4C(=O)N3Cc5...</td>\n",
" <td>None</td>\n",
" </tr>\n",
" <tr>\n",
" <th>29898</th>\n",
" <td>CHEMBL1719708</td>\n",
" <td>COc1ccc(cc1CSc2ccc(NC(=O)C)cc2)C3Nc4ccccc4C(=O...</td>\n",
" <td>None</td>\n",
" </tr>\n",
" <tr>\n",
" <th>29899</th>\n",
" <td>CHEMBL1715624</td>\n",
" <td>COc1ccc(cc1CSc2ccc(NC(=O)C)cc2)C3Nc4cccc(O)c4C...</td>\n",
" <td>None</td>\n",
" </tr>\n",
" <tr>\n",
" <th>29900</th>\n",
" <td>CHEMBL1370580</td>\n",
" <td>COc1ccc(cc1COc2ccc(NC(=O)C)cc2)C3=Nc4ccccc4C(=...</td>\n",
" <td>None</td>\n",
" </tr>\n",
" <tr>\n",
" <th>29901</th>\n",
" <td>CHEMBL1357440</td>\n",
" <td>COc1ccc(cc1COc2ccc(NC(=O)C)cc2)C3=Nc4ccccc4C(=...</td>\n",
" <td>None</td>\n",
" </tr>\n",
" <tr>\n",
" <th>29902</th>\n",
" <td>CHEMBL1718442</td>\n",
" <td>COc1ccc(cc1COc2ccc(NC(=O)C)cc2)C3=Nc4cccc(O)c4...</td>\n",
" <td>None</td>\n",
" </tr>\n",
" <tr>\n",
" <th>29903</th>\n",
" <td>CHEMBL211405</td>\n",
" <td>COc1cccc(c1)c2nc(SC)nc3sc(C(=O)NC(C)(C)C)c(N)c23</td>\n",
" <td>5.11</td>\n",
" </tr>\n",
" </tbody>\n",
"</table>\n",
"<p>29904 rows × 3 columns</p>\n",
"</div>"
],
"text/plain": [
" molecule_chembl_id canonical_smiles \\\n",
"0 CHEMBL378091 CSc1nc(c2cccc(O)c2)c3c(N)c(sc3n1)C(=O)NC(C)(C)C \n",
"1 CHEMBL212815 CSc1nc(c2cccc(F)c2)c3c(N)c(sc3n1)C(=O)NC(C)(C)C \n",
"2 CHEMBL377769 COc1cccc(c1OC)c2nc(SC)nc3sc(C(=O)NC(C)(C)C)c(N... \n",
"3 CHEMBL209634 COc1cccc(c1)c2nc(SC)nc3sc(C(=O)NCCc4ccccc4)c(N... \n",
"4 CHEMBL378078 COc1cccc(c1)c2nc(SC)nc3sc(C(=O)NCc4ccccc4)c(N)c23 \n",
"5 CHEMBL414862 COc1cccc(c1)c2nc(SC)nc3sc(C(=O)NCC#N)c(N)c23 \n",
"6 CHEMBL209214 COc1cccc(c1)c2nc(SC)nc3sc(C(=O)NCCO)c(N)c23 \n",
"7 CHEMBL211406 COc1cccc(c1)c2nc(SC)nc3sc(C(=O)NNC(=O)OC(C)(C)... \n",
"8 CHEMBL209468 COc1cccc(c1)c2nc(SC)nc3sc(C(=O)NNC(C)(C)C)c(N)c23 \n",
"9 CHEMBL209418 COc1cccc(c1)c2nc(SC)nc3sc(C(=O)N(C)C)c(N)c23 \n",
"10 CHEMBL212421 COc1cccc(c1)c2nc(SC)nc3sc(C(=O)NN)c(N)c23 \n",
"11 CHEMBL377399 COc1cccc(c1)c2nc(SC)nc3sc(C(=O)N(C)C(C)(C)C)c(... \n",
"12 CHEMBL211872 CCNC(=O)c1sc2nc(SC)nc(c3cccc(OC)c3)c2c1N \n",
"13 CHEMBL213681 CCOC(=O)c1sc2nc(SC)nc(c3cccc(OC)c3)c2c1N \n",
"14 CHEMBL211405 COc1cccc(c1)c2nc(SC)nc3sc(C(=O)NC(C)(C)C)c(N)c23 \n",
"15 CHEMBL378091 CSc1nc(c2cccc(O)c2)c3c(N)c(sc3n1)C(=O)NC(C)(C)C \n",
"16 CHEMBL212815 CSc1nc(c2cccc(F)c2)c3c(N)c(sc3n1)C(=O)NC(C)(C)C \n",
"17 CHEMBL377769 COc1cccc(c1OC)c2nc(SC)nc3sc(C(=O)NC(C)(C)C)c(N... \n",
"18 CHEMBL209634 COc1cccc(c1)c2nc(SC)nc3sc(C(=O)NCCc4ccccc4)c(N... \n",
"19 CHEMBL378078 COc1cccc(c1)c2nc(SC)nc3sc(C(=O)NCc4ccccc4)c(N)c23 \n",
"20 CHEMBL414862 COc1cccc(c1)c2nc(SC)nc3sc(C(=O)NCC#N)c(N)c23 \n",
"21 CHEMBL209214 COc1cccc(c1)c2nc(SC)nc3sc(C(=O)NCCO)c(N)c23 \n",
"22 CHEMBL211406 COc1cccc(c1)c2nc(SC)nc3sc(C(=O)NNC(=O)OC(C)(C)... \n",
"23 CHEMBL209468 COc1cccc(c1)c2nc(SC)nc3sc(C(=O)NNC(C)(C)C)c(N)c23 \n",
"24 CHEMBL209418 COc1cccc(c1)c2nc(SC)nc3sc(C(=O)N(C)C)c(N)c23 \n",
"25 CHEMBL212421 COc1cccc(c1)c2nc(SC)nc3sc(C(=O)NN)c(N)c23 \n",
"26 CHEMBL377399 COc1cccc(c1)c2nc(SC)nc3sc(C(=O)N(C)C(C)(C)C)c(... \n",
"27 CHEMBL211872 CCNC(=O)c1sc2nc(SC)nc(c3cccc(OC)c3)c2c1N \n",
"28 CHEMBL213681 CCOC(=O)c1sc2nc(SC)nc(c3cccc(OC)c3)c2c1N \n",
"29 CHEMBL211405 COc1cccc(c1)c2nc(SC)nc3sc(C(=O)NC(C)(C)C)c(N)c23 \n",
"... ... ... \n",
"29874 CHEMBL1714059 COc1ccc(cc1COc2cccc(F)c2)C3Nc4ccccc4C(=O)N3Cc5... \n",
"29875 CHEMBL1719708 COc1ccc(cc1CSc2ccc(NC(=O)C)cc2)C3Nc4ccccc4C(=O... \n",
"29876 CHEMBL1715624 COc1ccc(cc1CSc2ccc(NC(=O)C)cc2)C3Nc4cccc(O)c4C... \n",
"29877 CHEMBL1370580 COc1ccc(cc1COc2ccc(NC(=O)C)cc2)C3=Nc4ccccc4C(=... \n",
"29878 CHEMBL1357440 COc1ccc(cc1COc2ccc(NC(=O)C)cc2)C3=Nc4ccccc4C(=... \n",
"29879 CHEMBL1718442 COc1ccc(cc1COc2ccc(NC(=O)C)cc2)C3=Nc4cccc(O)c4... \n",
"29880 CHEMBL1332208 COc1ccc(cc1COc2ccc(NC(=O)C)cc2)C3Nc4ccccc4C(=O... \n",
"29881 CHEMBL1473939 COc1ccc(cc1COc2ccc(NC(=O)C)cc2)C3Nc4cccc(OC)c4... \n",
"29882 CHEMBL1705547 COc1ccc(cc1COc2ccc(NC(=O)C)cc2)C3Nc4ccc(O)cc4C... \n",
"29883 CHEMBL1708839 COc1ccc(cc1COc2ccc(NC(=O)C)cc2)C3Nc4cccc(F)c4C... \n",
"29884 CHEMBL1701447 COc1ccc(cc1COc2ccc(NC(=O)C)cc2)C3Nc4ccccc4C(=O... \n",
"29885 CHEMBL1331194 COc1ccc(cc1COc2ccc(NC(=O)C)cc2)C3Nc4ccccc4C(=O... \n",
"29886 CHEMBL1315387 CCCCN1C(Nc2ccccc2C1=O)c3ccc(OC)c(COc4ccc(NC(=O... \n",
"29887 CHEMBL1571865 COc1ccc(cc1COc2ccc(NC(=O)C)cc2)C3Nc4ccccc4C(=O... \n",
"29888 CHEMBL1709817 COc1ccc(cc1COc2ccc(NC(=O)C)cc2)C3NC(=O)c4ccccc4N3 \n",
"29889 CHEMBL1704817 COc1ccc(cc1COc2ccc(NC(=O)C)cc2)C3Nc4ccccc4C(=O... \n",
"29890 CHEMBL1374830 COc1ccc(cc1COc2ccc(NC(=O)C)cc2)C3Nc4ccccc4C(=O... \n",
"29891 CHEMBL1589735 COc1ccc(cc1COc2ccc(NC(=O)C)cc2)C3Nc4ccccc4C(=O... \n",
"29892 CHEMBL1720417 CC(=O)Nc1ccc(OCc2cccc(c2)C3Nc4ccccc4C(=O)N3Cc5... \n",
"29893 CHEMBL1563670 COc1ccc(OCc2cc(ccc2OC)C3Nc4ccccc4C(=O)N3Cc5ccc... \n",
"29894 CHEMBL1729165 COc1ccc(cc1COc2ccccc2)C3Nc4ccccc4C(=O)N3Cc5ccccc5 \n",
"29895 CHEMBL1706950 COc1ccc(cc1COc2cccc(NC(=O)C)c2)C3Nc4ccccc4C(=O... \n",
"29896 CHEMBL1717471 COc1ccc(cc1COc2ccc(cc2)C#N)C3Nc4ccccc4C(=O)N3C... \n",
"29897 CHEMBL1714059 COc1ccc(cc1COc2cccc(F)c2)C3Nc4ccccc4C(=O)N3Cc5... \n",
"29898 CHEMBL1719708 COc1ccc(cc1CSc2ccc(NC(=O)C)cc2)C3Nc4ccccc4C(=O... \n",
"29899 CHEMBL1715624 COc1ccc(cc1CSc2ccc(NC(=O)C)cc2)C3Nc4cccc(O)c4C... \n",
"29900 CHEMBL1370580 COc1ccc(cc1COc2ccc(NC(=O)C)cc2)C3=Nc4ccccc4C(=... \n",
"29901 CHEMBL1357440 COc1ccc(cc1COc2ccc(NC(=O)C)cc2)C3=Nc4ccccc4C(=... \n",
"29902 CHEMBL1718442 COc1ccc(cc1COc2ccc(NC(=O)C)cc2)C3=Nc4cccc(O)c4... \n",
"29903 CHEMBL211405 COc1cccc(c1)c2nc(SC)nc3sc(C(=O)NC(C)(C)C)c(N)c23 \n",
"\n",
" pchembl_value \n",
"0 None \n",
"1 None \n",
"2 None \n",
"3 None \n",
"4 None \n",
"5 None \n",
"6 None \n",
"7 None \n",
"8 None \n",
"9 None \n",
"10 None \n",
"11 None \n",
"12 None \n",
"13 None \n",
"14 None \n",
"15 None \n",
"16 None \n",
"17 None \n",
"18 None \n",
"19 None \n",
"20 None \n",
"21 None \n",
"22 None \n",
"23 None \n",
"24 None \n",
"25 None \n",
"26 None \n",
"27 None \n",
"28 None \n",
"29 5.19 \n",
"... ... \n",
"29874 None \n",
"29875 7.1 \n",
"29876 7.75 \n",
"29877 6.03 \n",
"29878 6.02 \n",
"29879 6.26 \n",
"29880 None \n",
"29881 None \n",
"29882 None \n",
"29883 None \n",
"29884 None \n",
"29885 None \n",
"29886 None \n",
"29887 None \n",
"29888 None \n",
"29889 None \n",
"29890 None \n",
"29891 None \n",
"29892 None \n",
"29893 None \n",
"29894 None \n",
"29895 None \n",
"29896 None \n",
"29897 None \n",
"29898 None \n",
"29899 None \n",
"29900 None \n",
"29901 None \n",
"29902 None \n",
"29903 5.11 \n",
"\n",
"[29904 rows x 3 columns]"
]
},
"execution_count": 24,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"columns = ['molecule_chembl_id', 'canonical_smiles', 'pchembl_value']\n",
"full_df[columns]"
]
},
{
"cell_type": "code",
"execution_count": 60,
"metadata": {},
"outputs": [
{
"name": "stderr",
"output_type": "stream",
"text": [
"100%|██████████| 3014/3014 [00:14<00:00, 210.70it/s]\n"
]
},
{
"data": {
"text/html": [
"<div>\n",
"<style scoped>\n",
" .dataframe tbody tr th:only-of-type {\n",
" vertical-align: middle;\n",
" }\n",
"\n",
" .dataframe tbody tr th {\n",
" vertical-align: top;\n",
" }\n",
"\n",
" .dataframe thead th {\n",
" text-align: right;\n",
" }\n",
"</style>\n",
"<table border=\"1\" class=\"dataframe\">\n",
" <thead>\n",
" <tr style=\"text-align: right;\">\n",
" <th></th>\n",
" <th>molecule_chembl_id</th>\n",
" <th>canonical_smiles</th>\n",
" <th>pchembl_value</th>\n",
" </tr>\n",
" </thead>\n",
" <tbody>\n",
" <tr>\n",
" <th>0</th>\n",
" <td>CHEMBL25573</td>\n",
" <td>Oc1cc(ccc1NC(=O)Nc2ccccc2)C#N</td>\n",
" <td>6.70</td>\n",
" </tr>\n",
" <tr>\n",
" <th>1</th>\n",
" <td>CHEMBL27863</td>\n",
" <td>Oc1cc(ccc1NC(=O)Nc2ccccc2Br)C#N</td>\n",
" <td>7.60</td>\n",
" </tr>\n",
" <tr>\n",
" <th>2</th>\n",
" <td>CHEMBL283736</td>\n",
" <td>Oc1c(NC(=O)Nc2ccccc2)cccc1[N+](=O)[O-]</td>\n",
" <td>6.07</td>\n",
" </tr>\n",
" <tr>\n",
" <th>3</th>\n",
" <td>CHEMBL280711</td>\n",
" <td>Oc1cc(ccc1NC(=O)Nc2ccccc2)[N+](=O)[O-]</td>\n",
" <td>6.50</td>\n",
" </tr>\n",
" <tr>\n",
" <th>4</th>\n",
" <td>CHEMBL27446</td>\n",
" <td>Oc1c(Cl)c(ccc1NC(=O)Nc2ccccc2Br)C#N</td>\n",
" <td>7.66</td>\n",
" </tr>\n",
" </tbody>\n",
"</table>\n",
"</div>"
],
"text/plain": [
" molecule_chembl_id canonical_smiles pchembl_value\n",
"0 CHEMBL25573 Oc1cc(ccc1NC(=O)Nc2ccccc2)C#N 6.70\n",
"1 CHEMBL27863 Oc1cc(ccc1NC(=O)Nc2ccccc2Br)C#N 7.60\n",
"2 CHEMBL283736 Oc1c(NC(=O)Nc2ccccc2)cccc1[N+](=O)[O-] 6.07\n",
"3 CHEMBL280711 Oc1cc(ccc1NC(=O)Nc2ccccc2)[N+](=O)[O-] 6.50\n",
"4 CHEMBL27446 Oc1c(Cl)c(ccc1NC(=O)Nc2ccccc2Br)C#N 7.66"
]
},
"execution_count": 60,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"# Fill pandas data frame\n",
"columns = ['molecule_chembl_id', 'canonical_smiles', 'pchembl_value']\n",
"compounds = pd.DataFrame(columns=columns)\n",
"\n",
"for i in tqdm(range(len(assays))):\n",
" compounds.loc[i] = [assays[i][key] for key in columns]\n",
"\n",
"compounds.pchembl_value = compounds.pchembl_value.apply(pd.to_numeric, errors='coerce')\n",
"compounds.head()"
]
},
{
"cell_type": "code",
"execution_count": 61,
"metadata": {},
"outputs": [
{
"data": {
"text/html": [
"<div>\n",
"<style scoped>\n",
" .dataframe tbody tr th:only-of-type {\n",
" vertical-align: middle;\n",
" }\n",
"\n",
" .dataframe tbody tr th {\n",
" vertical-align: top;\n",
" }\n",
"\n",
" .dataframe thead th {\n",
" text-align: right;\n",
" }\n",
"</style>\n",
"<table border=\"1\" class=\"dataframe\">\n",
" <thead>\n",
" <tr style=\"text-align: right;\">\n",
" <th></th>\n",
" <th>molecule_chembl_id</th>\n",
" <th>canonical_smiles</th>\n",
" <th>pchembl_value</th>\n",
" </tr>\n",
" </thead>\n",
" <tbody>\n",
" <tr>\n",
" <th>0</th>\n",
" <td>CHEMBL25573</td>\n",
" <td>Oc1cc(ccc1NC(=O)Nc2ccccc2)C#N</td>\n",
" <td>6.70</td>\n",
" </tr>\n",
" <tr>\n",
" <th>1</th>\n",
" <td>CHEMBL27863</td>\n",
" <td>Oc1cc(ccc1NC(=O)Nc2ccccc2Br)C#N</td>\n",
" <td>7.60</td>\n",
" </tr>\n",
" <tr>\n",
" <th>2</th>\n",
" <td>CHEMBL283736</td>\n",
" <td>Oc1c(NC(=O)Nc2ccccc2)cccc1[N+](=O)[O-]</td>\n",
" <td>6.07</td>\n",
" </tr>\n",
" <tr>\n",
" <th>3</th>\n",
" <td>CHEMBL280711</td>\n",
" <td>Oc1cc(ccc1NC(=O)Nc2ccccc2)[N+](=O)[O-]</td>\n",
" <td>6.50</td>\n",
" </tr>\n",
" <tr>\n",
" <th>4</th>\n",
" <td>CHEMBL27446</td>\n",
" <td>Oc1c(Cl)c(ccc1NC(=O)Nc2ccccc2Br)C#N</td>\n",
" <td>7.66</td>\n",
" </tr>\n",
" <tr>\n",
" <th>5</th>\n",
" <td>CHEMBL28009</td>\n",
" <td>Oc1c(Br)c(ccc1NC(=O)Nc2ccccc2Br)C#N</td>\n",
" <td>8.22</td>\n",
" </tr>\n",
" <tr>\n",
" <th>6</th>\n",
" <td>CHEMBL24912</td>\n",
" <td>Oc1ccc(cc1NC(=O)Nc2ccccc2)[N+](=O)[O-]</td>\n",
" <td>4.96</td>\n",
" </tr>\n",
" <tr>\n",
" <th>7</th>\n",
" <td>CHEMBL26830</td>\n",
" <td>Oc1c(NC(=O)Nc2ccccc2Br)ccc(Cl)c1C#N</td>\n",
" <td>7.24</td>\n",
" </tr>\n",
" <tr>\n",
" <th>9</th>\n",
" <td>CHEMBL312883</td>\n",
" <td>Sc1nc(nn1Cc2ccccc2)c3ccc(cc3)C#N</td>\n",
" <td>5.46</td>\n",
" </tr>\n",
" <tr>\n",
" <th>11</th>\n",
" <td>CHEMBL85872</td>\n",
" <td>FC(F)(F)c1ccc(cc1)c2nc(S)n(Cc3ccccc3)n2</td>\n",
" <td>5.55</td>\n",
" </tr>\n",
" <tr>\n",
" <th>12</th>\n",
" <td>CHEMBL86002</td>\n",
" <td>Sc1nc(nn1Cc2ccccc2)c3cc(Cl)cc(Cl)c3</td>\n",
" <td>5.70</td>\n",
" </tr>\n",
" <tr>\n",
" <th>13</th>\n",
" <td>CHEMBL85267</td>\n",
" <td>Sc1nc(nn1Cc2ccccc2)c3ccccc3</td>\n",
" <td>5.62</td>\n",
" </tr>\n",
" <tr>\n",
" <th>14</th>\n",
" <td>CHEMBL83292</td>\n",
" <td>Sc1nc(nn1Cc2ccccc2)c3cc(Cl)ccc3Cl</td>\n",
" <td>6.17</td>\n",
" </tr>\n",
" <tr>\n",
" <th>17</th>\n",
" <td>CHEMBL310634</td>\n",
" <td>Oc1cccc(Cn2nc(nc2S)c3ccccc3)c1</td>\n",
" <td>5.36</td>\n",
" </tr>\n",
" <tr>\n",
" <th>18</th>\n",
" <td>CHEMBL84957</td>\n",
" <td>COc1ccccc1c2nc(S)n(Cc3ccccc3)n2</td>\n",
" <td>5.85</td>\n",
" </tr>\n",
" <tr>\n",
" <th>19</th>\n",
" <td>CHEMBL313465</td>\n",
" <td>Cc1cccc(Cn2nc(nc2S)c3ccc(Cl)cc3Cl)c1</td>\n",
" <td>6.14</td>\n",
" </tr>\n",
" <tr>\n",
" <th>20</th>\n",
" <td>CHEMBL82566</td>\n",
" <td>Sc1nc(nn1Cc2cccc(Cl)c2)c3ccc(Cl)cc3Cl</td>\n",
" <td>7.04</td>\n",
" </tr>\n",
" <tr>\n",
" <th>22</th>\n",
" <td>CHEMBL85045</td>\n",
" <td>Sc1nc(nn1Cc2ccccc2)c3ccccc3Cl</td>\n",
" <td>6.35</td>\n",
" </tr>\n",
" <tr>\n",
" <th>25</th>\n",
" <td>CHEMBL87282</td>\n",
" <td>Cc1ccccc1c2nc(S)n(Cc3ccccc3)n2</td>\n",
" <td>5.85</td>\n",
" </tr>\n",
" <tr>\n",
" <th>26</th>\n",
" <td>CHEMBL86284</td>\n",
" <td>Sc1nc(nn1Cc2ccccc2)c3ccc(Cl)cc3</td>\n",
" <td>6.08</td>\n",
" </tr>\n",
" <tr>\n",
" <th>29</th>\n",
" <td>CHEMBL84719</td>\n",
" <td>FC(F)(F)c1cccc(c1)c2nc(S)n(Cc3ccccc3)n2</td>\n",
" <td>5.46</td>\n",
" </tr>\n",
" <tr>\n",
" <th>30</th>\n",
" <td>CHEMBL315206</td>\n",
" <td>COc1cccc(Cn2nc(nc2S)c3ccc(Cl)cc3Cl)c1</td>\n",
" <td>5.38</td>\n",
" </tr>\n",
" <tr>\n",
" <th>32</th>\n",
" <td>CHEMBL313556</td>\n",
" <td>Sc1nc(nn1Cc2ccccc2)c3ccccc3Br</td>\n",
" <td>6.46</td>\n",
" </tr>\n",
" <tr>\n",
" <th>33</th>\n",
" <td>CHEMBL84755</td>\n",
" <td>Sc1nc(nn1Cc2ccccc2)c3cccc(Cl)c3</td>\n",
" <td>6.00</td>\n",
" </tr>\n",
" <tr>\n",
" <th>34</th>\n",
" <td>CHEMBL82328</td>\n",
" <td>Sc1nc(nn1Cc2ccccc2)c3ccc(Cl)c(Cl)c3</td>\n",
" <td>6.10</td>\n",
" </tr>\n",
" <tr>\n",
" <th>36</th>\n",
" <td>CHEMBL315811</td>\n",
" <td>Sc1nc(nn1Cc2ccc(Cl)cc2)c3ccc(Cl)cc3Cl</td>\n",
" <td>6.52</td>\n",
" </tr>\n",
" <tr>\n",
" <th>37</th>\n",
" <td>CHEMBL85820</td>\n",
" <td>Sc1nc(nn1Cc2ccccc2)c3ccc(Cl)cc3Cl</td>\n",
" <td>6.39</td>\n",
" </tr>\n",
" <tr>\n",
" <th>38</th>\n",
" <td>CHEMBL312060</td>\n",
" <td>COc1ccc(cc1)c2nc(S)n(Cc3ccccc3)n2</td>\n",
" <td>5.64</td>\n",
" </tr>\n",
" <tr>\n",
" <th>39</th>\n",
" <td>CHEMBL85497</td>\n",
" <td>Fc1ccccc1c2nc(S)n(Cc3ccccc3)n2</td>\n",
" <td>6.05</td>\n",
" </tr>\n",
" <tr>\n",
" <th>42</th>\n",
" <td>CHEMBL84988</td>\n",
" <td>Sc1nc(nn1Cc2ccccc2)c3ccncc3</td>\n",
" <td>5.11</td>\n",
" </tr>\n",
" <tr>\n",
" <th>...</th>\n",
" <td>...</td>\n",
" <td>...</td>\n",
" <td>...</td>\n",
" </tr>\n",
" <tr>\n",
" <th>2951</th>\n",
" <td>CHEMBL3701189</td>\n",
" <td>CC(O)c1cccc(NC2=C(NC(c3oc(C)cc3)C4(C)COC4)C(=O...</td>\n",
" <td>6.26</td>\n",
" </tr>\n",
" <tr>\n",
" <th>2956</th>\n",
" <td>CHEMBL3819292</td>\n",
" <td>NS(=O)(=O)c1c(Cl)ccc(NC(=O)Nc2cccc(Cl)c2Cl)c1O</td>\n",
" <td>8.70</td>\n",
" </tr>\n",
" <tr>\n",
" <th>2957</th>\n",
" <td>CHEMBL3818458</td>\n",
" <td>Oc1c(NC(=O)Nc2cccc(Cl)c2Cl)ccc(Cl)c1S(=O)(=O)N...</td>\n",
" <td>9.20</td>\n",
" </tr>\n",
" <tr>\n",
" <th>2958</th>\n",
" <td>CHEMBL3819542</td>\n",
" <td>CN1CCN(CC1)S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3cccc(C...</td>\n",
" <td>9.10</td>\n",
" </tr>\n",
" <tr>\n",
" <th>2959</th>\n",
" <td>CHEMBL3818917</td>\n",
" <td>CN1CCN(CC1)S(=O)(=O)c2c(O)c(NC(=O)Nc3cccc(F)c3...</td>\n",
" <td>9.10</td>\n",
" </tr>\n",
" <tr>\n",
" <th>2960</th>\n",
" <td>CHEMBL3819382</td>\n",
" <td>CCN1CCN(CC1)S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3cccc(...</td>\n",
" <td>9.00</td>\n",
" </tr>\n",
" <tr>\n",
" <th>2961</th>\n",
" <td>CHEMBL3819603</td>\n",
" <td>CC(C)N1CCN(CC1)S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3cc...</td>\n",
" <td>8.80</td>\n",
" </tr>\n",
" <tr>\n",
" <th>2962</th>\n",
" <td>CHEMBL3819013</td>\n",
" <td>C[C@@H]1CN(C[C@H](C)O1)S(=O)(=O)c2c(Cl)ccc(NC(...</td>\n",
" <td>8.40</td>\n",
" </tr>\n",
" <tr>\n",
" <th>2963</th>\n",
" <td>CHEMBL3817880</td>\n",
" <td>C[C@@H]1CN(C[C@H](C)O1)S(=O)(=O)c2c(Cl)ccc(NC(...</td>\n",
" <td>8.00</td>\n",
" </tr>\n",
" <tr>\n",
" <th>2964</th>\n",
" <td>CHEMBL3819295</td>\n",
" <td>CCS(=O)(=O)c1c(Cl)ccc(NC(=O)Nc2cccc(Cl)c2Cl)c1O</td>\n",
" <td>9.30</td>\n",
" </tr>\n",
" <tr>\n",
" <th>2965</th>\n",
" <td>CHEMBL3817901</td>\n",
" <td>CC(C)S(=O)(=O)c1c(Cl)ccc(NC(=O)Nc2cccc(F)c2Cl)c1O</td>\n",
" <td>9.30</td>\n",
" </tr>\n",
" <tr>\n",
" <th>2966</th>\n",
" <td>CHEMBL3818216</td>\n",
" <td>CC(C)S(=O)(=O)c1c(Cl)ccc(NC(=O)Nc2cccc(Cl)c2Cl...</td>\n",
" <td>9.20</td>\n",
" </tr>\n",
" <tr>\n",
" <th>2967</th>\n",
" <td>CHEMBL3819569</td>\n",
" <td>CC(C)(C)S(=O)(=O)c1c(O)c(NC(=O)Nc2cccc(F)c2Cl)...</td>\n",
" <td>9.30</td>\n",
" </tr>\n",
" <tr>\n",
" <th>2968</th>\n",
" <td>CHEMBL3818984</td>\n",
" <td>Oc1c(NC(=O)Nc2cccc(F)c2Cl)ccc(Cl)c1S(=O)(=O)C3...</td>\n",
" <td>9.50</td>\n",
" </tr>\n",
" <tr>\n",
" <th>2969</th>\n",
" <td>CHEMBL3818853</td>\n",
" <td>Oc1c(NC(=O)Nc2cccc(F)c2Cl)ccc(Cl)c1S(=O)(=O)C3...</td>\n",
" <td>9.50</td>\n",
" </tr>\n",
" <tr>\n",
" <th>2970</th>\n",
" <td>CHEMBL3819480</td>\n",
" <td>Oc1c(NC(=O)Nc2cccc(F)c2Cl)ccc(Cl)c1S(=O)(=O)C3...</td>\n",
" <td>9.50</td>\n",
" </tr>\n",
" <tr>\n",
" <th>2971</th>\n",
" <td>CHEMBL3818793</td>\n",
" <td>Oc1c(NC(=O)Nc2cccc(Cl)c2Cl)ccc(Cl)c1S(=O)(=O)C...</td>\n",
" <td>9.30</td>\n",
" </tr>\n",
" <tr>\n",
" <th>2972</th>\n",
" <td>CHEMBL3818820</td>\n",
" <td>Oc1c(NC(=O)Nc2cccc(Cl)c2Cl)ccc(Cl)c1S(=O)(=O)C...</td>\n",
" <td>9.10</td>\n",
" </tr>\n",
" <tr>\n",
" <th>2973</th>\n",
" <td>CHEMBL3818269</td>\n",
" <td>Oc1c(NC(=O)Nc2cccc(Cl)c2Cl)ccc(Cl)c1S(=O)(=O)C...</td>\n",
" <td>8.70</td>\n",
" </tr>\n",
" <tr>\n",
" <th>2974</th>\n",
" <td>CHEMBL3819521</td>\n",
" <td>CN1CCC(CC1)S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3cccc(C...</td>\n",
" <td>8.80</td>\n",
" </tr>\n",
" <tr>\n",
" <th>2975</th>\n",
" <td>CHEMBL3819512</td>\n",
" <td>CN1CCC(CC1)S(=O)(=O)c2c(O)c(NC(=O)Nc3cccc(F)c3...</td>\n",
" <td>9.30</td>\n",
" </tr>\n",
" <tr>\n",
" <th>2976</th>\n",
" <td>CHEMBL3818331</td>\n",
" <td>CCN1CCC(CC1)S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3cccc(...</td>\n",
" <td>8.90</td>\n",
" </tr>\n",
" <tr>\n",
" <th>2977</th>\n",
" <td>CHEMBL3818179</td>\n",
" <td>CN1CC[C@@H](C1)S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3cc...</td>\n",
" <td>8.90</td>\n",
" </tr>\n",
" <tr>\n",
" <th>2978</th>\n",
" <td>CHEMBL3818277</td>\n",
" <td>CN1CC[C@@H](C1)S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3cc...</td>\n",
" <td>9.30</td>\n",
" </tr>\n",
" <tr>\n",
" <th>2979</th>\n",
" <td>CHEMBL3818827</td>\n",
" <td>CN1CCC[C@@H](CC1)S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3...</td>\n",
" <td>9.30</td>\n",
" </tr>\n",
" <tr>\n",
" <th>2980</th>\n",
" <td>CHEMBL3819163</td>\n",
" <td>CN1CC2(CC(C2)S(=O)(=O)c3c(Cl)ccc(NC(=O)Nc4cccc...</td>\n",
" <td>9.40</td>\n",
" </tr>\n",
" <tr>\n",
" <th>2981</th>\n",
" <td>CHEMBL3819070</td>\n",
" <td>CN1CCC2(CC1)CC(C2)S(=O)(=O)c3c(Cl)ccc(NC(=O)Nc...</td>\n",
" <td>8.70</td>\n",
" </tr>\n",
" <tr>\n",
" <th>2982</th>\n",
" <td>CHEMBL3818581</td>\n",
" <td>CN1CCC2(CCC(CC2)S(=O)(=O)c3c(Cl)ccc(NC(=O)Nc4c...</td>\n",
" <td>9.40</td>\n",
" </tr>\n",
" <tr>\n",
" <th>2983</th>\n",
" <td>CHEMBL3818323</td>\n",
" <td>Oc1c(NC(=O)Nc2cccc(F)c2Cl)ccc(Cl)c1C(=O)N3CCCC3</td>\n",
" <td>9.00</td>\n",
" </tr>\n",
" <tr>\n",
" <th>2984</th>\n",
" <td>CHEMBL3819221</td>\n",
" <td>Oc1c(NC(=O)Nc2cccc(F)c2Cl)ccc(Cl)c1C(=O)N3CCCCC3</td>\n",
" <td>9.30</td>\n",
" </tr>\n",
" </tbody>\n",
"</table>\n",
"<p>754 rows × 3 columns</p>\n",
"</div>"
],
"text/plain": [
" molecule_chembl_id canonical_smiles \\\n",
"0 CHEMBL25573 Oc1cc(ccc1NC(=O)Nc2ccccc2)C#N \n",
"1 CHEMBL27863 Oc1cc(ccc1NC(=O)Nc2ccccc2Br)C#N \n",
"2 CHEMBL283736 Oc1c(NC(=O)Nc2ccccc2)cccc1[N+](=O)[O-] \n",
"3 CHEMBL280711 Oc1cc(ccc1NC(=O)Nc2ccccc2)[N+](=O)[O-] \n",
"4 CHEMBL27446 Oc1c(Cl)c(ccc1NC(=O)Nc2ccccc2Br)C#N \n",
"5 CHEMBL28009 Oc1c(Br)c(ccc1NC(=O)Nc2ccccc2Br)C#N \n",
"6 CHEMBL24912 Oc1ccc(cc1NC(=O)Nc2ccccc2)[N+](=O)[O-] \n",
"7 CHEMBL26830 Oc1c(NC(=O)Nc2ccccc2Br)ccc(Cl)c1C#N \n",
"9 CHEMBL312883 Sc1nc(nn1Cc2ccccc2)c3ccc(cc3)C#N \n",
"11 CHEMBL85872 FC(F)(F)c1ccc(cc1)c2nc(S)n(Cc3ccccc3)n2 \n",
"12 CHEMBL86002 Sc1nc(nn1Cc2ccccc2)c3cc(Cl)cc(Cl)c3 \n",
"13 CHEMBL85267 Sc1nc(nn1Cc2ccccc2)c3ccccc3 \n",
"14 CHEMBL83292 Sc1nc(nn1Cc2ccccc2)c3cc(Cl)ccc3Cl \n",
"17 CHEMBL310634 Oc1cccc(Cn2nc(nc2S)c3ccccc3)c1 \n",
"18 CHEMBL84957 COc1ccccc1c2nc(S)n(Cc3ccccc3)n2 \n",
"19 CHEMBL313465 Cc1cccc(Cn2nc(nc2S)c3ccc(Cl)cc3Cl)c1 \n",
"20 CHEMBL82566 Sc1nc(nn1Cc2cccc(Cl)c2)c3ccc(Cl)cc3Cl \n",
"22 CHEMBL85045 Sc1nc(nn1Cc2ccccc2)c3ccccc3Cl \n",
"25 CHEMBL87282 Cc1ccccc1c2nc(S)n(Cc3ccccc3)n2 \n",
"26 CHEMBL86284 Sc1nc(nn1Cc2ccccc2)c3ccc(Cl)cc3 \n",
"29 CHEMBL84719 FC(F)(F)c1cccc(c1)c2nc(S)n(Cc3ccccc3)n2 \n",
"30 CHEMBL315206 COc1cccc(Cn2nc(nc2S)c3ccc(Cl)cc3Cl)c1 \n",
"32 CHEMBL313556 Sc1nc(nn1Cc2ccccc2)c3ccccc3Br \n",
"33 CHEMBL84755 Sc1nc(nn1Cc2ccccc2)c3cccc(Cl)c3 \n",
"34 CHEMBL82328 Sc1nc(nn1Cc2ccccc2)c3ccc(Cl)c(Cl)c3 \n",
"36 CHEMBL315811 Sc1nc(nn1Cc2ccc(Cl)cc2)c3ccc(Cl)cc3Cl \n",
"37 CHEMBL85820 Sc1nc(nn1Cc2ccccc2)c3ccc(Cl)cc3Cl \n",
"38 CHEMBL312060 COc1ccc(cc1)c2nc(S)n(Cc3ccccc3)n2 \n",
"39 CHEMBL85497 Fc1ccccc1c2nc(S)n(Cc3ccccc3)n2 \n",
"42 CHEMBL84988 Sc1nc(nn1Cc2ccccc2)c3ccncc3 \n",
"... ... ... \n",
"2951 CHEMBL3701189 CC(O)c1cccc(NC2=C(NC(c3oc(C)cc3)C4(C)COC4)C(=O... \n",
"2956 CHEMBL3819292 NS(=O)(=O)c1c(Cl)ccc(NC(=O)Nc2cccc(Cl)c2Cl)c1O \n",
"2957 CHEMBL3818458 Oc1c(NC(=O)Nc2cccc(Cl)c2Cl)ccc(Cl)c1S(=O)(=O)N... \n",
"2958 CHEMBL3819542 CN1CCN(CC1)S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3cccc(C... \n",
"2959 CHEMBL3818917 CN1CCN(CC1)S(=O)(=O)c2c(O)c(NC(=O)Nc3cccc(F)c3... \n",
"2960 CHEMBL3819382 CCN1CCN(CC1)S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3cccc(... \n",
"2961 CHEMBL3819603 CC(C)N1CCN(CC1)S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3cc... \n",
"2962 CHEMBL3819013 C[C@@H]1CN(C[C@H](C)O1)S(=O)(=O)c2c(Cl)ccc(NC(... \n",
"2963 CHEMBL3817880 C[C@@H]1CN(C[C@H](C)O1)S(=O)(=O)c2c(Cl)ccc(NC(... \n",
"2964 CHEMBL3819295 CCS(=O)(=O)c1c(Cl)ccc(NC(=O)Nc2cccc(Cl)c2Cl)c1O \n",
"2965 CHEMBL3817901 CC(C)S(=O)(=O)c1c(Cl)ccc(NC(=O)Nc2cccc(F)c2Cl)c1O \n",
"2966 CHEMBL3818216 CC(C)S(=O)(=O)c1c(Cl)ccc(NC(=O)Nc2cccc(Cl)c2Cl... \n",
"2967 CHEMBL3819569 CC(C)(C)S(=O)(=O)c1c(O)c(NC(=O)Nc2cccc(F)c2Cl)... \n",
"2968 CHEMBL3818984 Oc1c(NC(=O)Nc2cccc(F)c2Cl)ccc(Cl)c1S(=O)(=O)C3... \n",
"2969 CHEMBL3818853 Oc1c(NC(=O)Nc2cccc(F)c2Cl)ccc(Cl)c1S(=O)(=O)C3... \n",
"2970 CHEMBL3819480 Oc1c(NC(=O)Nc2cccc(F)c2Cl)ccc(Cl)c1S(=O)(=O)C3... \n",
"2971 CHEMBL3818793 Oc1c(NC(=O)Nc2cccc(Cl)c2Cl)ccc(Cl)c1S(=O)(=O)C... \n",
"2972 CHEMBL3818820 Oc1c(NC(=O)Nc2cccc(Cl)c2Cl)ccc(Cl)c1S(=O)(=O)C... \n",
"2973 CHEMBL3818269 Oc1c(NC(=O)Nc2cccc(Cl)c2Cl)ccc(Cl)c1S(=O)(=O)C... \n",
"2974 CHEMBL3819521 CN1CCC(CC1)S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3cccc(C... \n",
"2975 CHEMBL3819512 CN1CCC(CC1)S(=O)(=O)c2c(O)c(NC(=O)Nc3cccc(F)c3... \n",
"2976 CHEMBL3818331 CCN1CCC(CC1)S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3cccc(... \n",
"2977 CHEMBL3818179 CN1CC[C@@H](C1)S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3cc... \n",
"2978 CHEMBL3818277 CN1CC[C@@H](C1)S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3cc... \n",
"2979 CHEMBL3818827 CN1CCC[C@@H](CC1)S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3... \n",
"2980 CHEMBL3819163 CN1CC2(CC(C2)S(=O)(=O)c3c(Cl)ccc(NC(=O)Nc4cccc... \n",
"2981 CHEMBL3819070 CN1CCC2(CC1)CC(C2)S(=O)(=O)c3c(Cl)ccc(NC(=O)Nc... \n",
"2982 CHEMBL3818581 CN1CCC2(CCC(CC2)S(=O)(=O)c3c(Cl)ccc(NC(=O)Nc4c... \n",
"2983 CHEMBL3818323 Oc1c(NC(=O)Nc2cccc(F)c2Cl)ccc(Cl)c1C(=O)N3CCCC3 \n",
"2984 CHEMBL3819221 Oc1c(NC(=O)Nc2cccc(F)c2Cl)ccc(Cl)c1C(=O)N3CCCCC3 \n",
"\n",
" pchembl_value \n",
"0 6.70 \n",
"1 7.60 \n",
"2 6.07 \n",
"3 6.50 \n",
"4 7.66 \n",
"5 8.22 \n",
"6 4.96 \n",
"7 7.24 \n",
"9 5.46 \n",
"11 5.55 \n",
"12 5.70 \n",
"13 5.62 \n",
"14 6.17 \n",
"17 5.36 \n",
"18 5.85 \n",
"19 6.14 \n",
"20 7.04 \n",
"22 6.35 \n",
"25 5.85 \n",
"26 6.08 \n",
"29 5.46 \n",
"30 5.38 \n",
"32 6.46 \n",
"33 6.00 \n",
"34 6.10 \n",
"36 6.52 \n",
"37 6.39 \n",
"38 5.64 \n",
"39 6.05 \n",
"42 5.11 \n",
"... ... \n",
"2951 6.26 \n",
"2956 8.70 \n",
"2957 9.20 \n",
"2958 9.10 \n",
"2959 9.10 \n",
"2960 9.00 \n",
"2961 8.80 \n",
"2962 8.40 \n",
"2963 8.00 \n",
"2964 9.30 \n",
"2965 9.30 \n",
"2966 9.20 \n",
"2967 9.30 \n",
"2968 9.50 \n",
"2969 9.50 \n",
"2970 9.50 \n",
"2971 9.30 \n",
"2972 9.10 \n",
"2973 8.70 \n",
"2974 8.80 \n",
"2975 9.30 \n",
"2976 8.90 \n",
"2977 8.90 \n",
"2978 9.30 \n",
"2979 9.30 \n",
"2980 9.40 \n",
"2981 8.70 \n",
"2982 9.40 \n",
"2983 9.00 \n",
"2984 9.30 \n",
"\n",
"[754 rows x 3 columns]"
]
},
"execution_count": 61,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"# Remove duplicates and filter out missing values\n",
"compounds = compounds.drop_duplicates(['molecule_chembl_id'])\n",
"compounds = compounds.dropna()\n",
"compounds"
]
},
{
"cell_type": "code",
"execution_count": 62,
"metadata": {},
"outputs": [
{
"data": {
"text/plain": [
"380"
]
},
"execution_count": 62,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"pharos_df = pd.read_csv(\"GPCRs/\" + gene_name + \"_ligands.csv\")\n",
"pharos_ligs = pharos_df.name\n",
"len(pharos_ligs)"
]
},
{
"cell_type": "code",
"execution_count": 63,
"metadata": {},
"outputs": [],
"source": [
"compounds = compounds.loc[~compounds.molecule_chembl_id.isin(pharos_ligs)]"
]
},
{
"cell_type": "code",
"execution_count": 64,
"metadata": {},
"outputs": [
{
"data": {
"text/html": [
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"<table border=\"1\" class=\"dataframe\">\n",
" <thead>\n",
" <tr style=\"text-align: right;\">\n",
" <th></th>\n",
" <th>id</th>\n",
" <th>smiles</th>\n",
" <th>name</th>\n",
" <th>assay_type</th>\n",
" <th>activity_value</th>\n",
" </tr>\n",
" </thead>\n",
" <tbody>\n",
" <tr>\n",
" <th>0</th>\n",
" <td>1589242</td>\n",
" <td>CC(C)(CO)Nc1nc(SCc2occc2)nc3nc(N)sc13</td>\n",
" <td>CHEMBL233262</td>\n",
" <td>IC50</td>\n",
" <td>7.00</td>\n",
" </tr>\n",
" <tr>\n",
" <th>1</th>\n",
" <td>1589253</td>\n",
" <td>CC(C)C(=O)c1cccc(NC2=C(NC(c3oc(C)cc3)C4(C)COC4...</td>\n",
" <td>CHEMBL3701190</td>\n",
" <td>IC50</td>\n",
" <td>7.00</td>\n",
" </tr>\n",
" <tr>\n",
" <th>2</th>\n",
" <td>1589263</td>\n",
" <td>CC(C)C[C@H](CO)Nc1nc(nc2NC(=O)Sc12)S(=O)(=O)Cc...</td>\n",
" <td>CHEMBL2349184</td>\n",
" <td>Ki</td>\n",
" <td>7.00</td>\n",
" </tr>\n",
" <tr>\n",
" <th>3</th>\n",
" <td>1589274</td>\n",
" <td>CC(C)Cc1ccc(cc1)[C@@H](C)C(=O)NS(=O)(=O)C</td>\n",
" <td>CHEMBL191413</td>\n",
" <td>IC50</td>\n",
" <td>7.00</td>\n",
" </tr>\n",
" <tr>\n",
" <th>4</th>\n",
" <td>1589285</td>\n",
" <td>CC(C)S(=O)(=O)c1c(O)c(NC2=NC(=O)C=C(N2)C(C)(C)...</td>\n",
" <td>CHEMBL3355242</td>\n",
" <td>IC50</td>\n",
" <td>7.00</td>\n",
" </tr>\n",
" <tr>\n",
" <th>5</th>\n",
" <td>1589296</td>\n",
" <td>CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)n2c...</td>\n",
" <td>CHEMBL207171</td>\n",
" <td>Ki</td>\n",
" <td>7.00</td>\n",
" </tr>\n",
" <tr>\n",
" <th>6</th>\n",
" <td>1589307</td>\n",
" <td>CC[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc3nc(NC(C)C)sc13</td>\n",
" <td>CHEMBL395340</td>\n",
" <td>IC50</td>\n",
" <td>7.00</td>\n",
" </tr>\n",
" <tr>\n",
" <th>7</th>\n",
" <td>1589318</td>\n",
" <td>CN1CCC[C@@H](CC1)S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3...</td>\n",
" <td>CHEMBL3818827</td>\n",
" <td>IC50</td>\n",
" <td>7.00</td>\n",
" </tr>\n",
" <tr>\n",
" <th>8</th>\n",
" <td>1589328</td>\n",
" <td>Cc1oc(cc1)C(NC2=C(Nc3cccc(C(=O)N4CCC[C@@H]4C(=...</td>\n",
" <td>CHEMBL3701187</td>\n",
" <td>IC50</td>\n",
" <td>7.00</td>\n",
" </tr>\n",
" <tr>\n",
" <th>9</th>\n",
" <td>1589338</td>\n",
" <td>OCC(CO)Nc1nc(SCc2cccc(F)c2F)nc3nc(NC4CC4)sc13</td>\n",
" <td>CHEMBL430381</td>\n",
" <td>IC50</td>\n",
" <td>7.00</td>\n",
" </tr>\n",
" <tr>\n",
" <th>10</th>\n",
" <td>1589348</td>\n",
" <td>CN(C)C(=O)c1scc(NC2=C(N[C@@H](c3oc(C)cc3)C4(C)...</td>\n",
" <td>CHEMBL3640034</td>\n",
" <td>IC50</td>\n",
" <td>7.02</td>\n",
" </tr>\n",
" <tr>\n",
" <th>11</th>\n",
" <td>1589358</td>\n",
" <td>CCC(NC1=C(Nc2cccc(C(=O)N(C)C)c2O)C(=O)C1=O)c3o...</td>\n",
" <td>CHEMBL404251</td>\n",
" <td>IC50</td>\n",
" <td>7.03</td>\n",
" </tr>\n",
" <tr>\n",
" <th>12</th>\n",
" <td>1589369</td>\n",
" <td>CN(C)C(=O)c1cccc(Nc2nsnc2N[C@@H](c3oc(C)cc3)C(...</td>\n",
" <td>CHEMBL455431</td>\n",
" <td>Ki</td>\n",
" <td>7.04</td>\n",
" </tr>\n",
" <tr>\n",
" <th>13</th>\n",
" <td>1589380</td>\n",
" <td>Oc1cc(Cl)cc2c1NC(=NS2(=O)=O)Nc3ccccc3Cl</td>\n",
" <td>CHEMBL234186</td>\n",
" <td>IC50</td>\n",
" <td>7.04</td>\n",
" </tr>\n",
" <tr>\n",
" <th>14</th>\n",
" <td>1589391</td>\n",
" <td>Sc1nc(nn1Cc2cccc(Cl)c2)c3ccc(Cl)cc3Cl</td>\n",
" <td>CHEMBL82566</td>\n",
" <td>IC50</td>\n",
" <td>7.04</td>\n",
" </tr>\n",
" <tr>\n",
" <th>15</th>\n",
" <td>1589402</td>\n",
" <td>CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)n2c...</td>\n",
" <td>CHEMBL207276</td>\n",
" <td>Ki</td>\n",
" <td>7.05</td>\n",
" </tr>\n",
" <tr>\n",
" <th>16</th>\n",
" <td>1589413</td>\n",
" <td>[O-][n+]1cc(ccc1S(=O)(=O)c2ccccc2)C(=O)Nc3ccc(...</td>\n",
" <td>CHEMBL301424</td>\n",
" <td>IC50</td>\n",
" <td>7.05</td>\n",
" </tr>\n",
" <tr>\n",
" <th>17</th>\n",
" <td>1589424</td>\n",
" <td>CCC(NC1=C(Nc2cccc(C(=O)N(C)C)c2O)C(=O)C1=O)c3o...</td>\n",
" <td>CHEMBL251890</td>\n",
" <td>IC50</td>\n",
" <td>7.06</td>\n",
" </tr>\n",
" <tr>\n",
" <th>18</th>\n",
" <td>1589435</td>\n",
" <td>Fc1ccc(cc1)c2[nH]c3ccc(cc3c2CCCC(=O)NS(=O)(=O)...</td>\n",
" <td>CHEMBL257178</td>\n",
" <td>IC50</td>\n",
" <td>7.06</td>\n",
" </tr>\n",
" <tr>\n",
" <th>19</th>\n",
" <td>1589446</td>\n",
" <td>CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)n2c...</td>\n",
" <td>CHEMBL382377</td>\n",
" <td>Ki</td>\n",
" <td>7.07</td>\n",
" </tr>\n",
" <tr>\n",
" <th>20</th>\n",
" <td>1589457</td>\n",
" <td>CN(Cc1ccc(cn1)B(O)O)c2ccc(cn2)C(=O)Nc3ccc(F)cc3</td>\n",
" <td>CHEMBL3609006</td>\n",
" <td>IC50</td>\n",
" <td>7.09</td>\n",
" </tr>\n",
" <tr>\n",
" <th>21</th>\n",
" <td>1589467</td>\n",
" <td>OC(=O)c1cc(on1)C(=O)CSc2ccc(cn2)C(=O)Nc3ccc(F)cc3</td>\n",
" <td>CHEMBL3639571</td>\n",
" <td>IC50</td>\n",
" <td>7.09</td>\n",
" </tr>\n",
" <tr>\n",
" <th>22</th>\n",
" <td>1589477</td>\n",
" <td>Oc1cc(cc2c1NC(=NS2(=O)=O)Nc3ccccc3Cl)[N+](=O)[O-]</td>\n",
" <td>CHEMBL231924</td>\n",
" <td>IC50</td>\n",
" <td>7.09</td>\n",
" </tr>\n",
" <tr>\n",
" <th>23</th>\n",
" <td>1589488</td>\n",
" <td>CC(C)C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc3nc(N)sc13</td>\n",
" <td>CHEMBL2349333</td>\n",
" <td>Ki</td>\n",
" <td>7.10</td>\n",
" </tr>\n",
" <tr>\n",
" <th>24</th>\n",
" <td>1589499</td>\n",
" <td>CC(C)C[C@H](CO)Nc1nc(SCc2ccccc2)nc3NC(=O)Sc13</td>\n",
" <td>CHEMBL2349321</td>\n",
" <td>Ki</td>\n",
" <td>7.10</td>\n",
" </tr>\n",
" <tr>\n",
" <th>25</th>\n",
" <td>1589510</td>\n",
" <td>CC(C)c1coc(c1)[C@H](Nc2nsnc2Nc3cccc(C(=O)N(C)C...</td>\n",
" <td>CHEMBL462156</td>\n",
" <td>Ki</td>\n",
" <td>7.10</td>\n",
" </tr>\n",
" <tr>\n",
" <th>26</th>\n",
" <td>1589521</td>\n",
" <td>CC(CO)(CO)Nc1nc(SCc2cccc(F)c2F)nc3nc(N)sc13</td>\n",
" <td>CHEMBL389792</td>\n",
" <td>IC50</td>\n",
" <td>7.10</td>\n",
" </tr>\n",
" <tr>\n",
" <th>27</th>\n",
" <td>1589532</td>\n",
" <td>CN1CC[C@@H](C1)S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3cc...</td>\n",
" <td>CHEMBL3818277</td>\n",
" <td>IC50</td>\n",
" <td>7.10</td>\n",
" </tr>\n",
" <tr>\n",
" <th>28</th>\n",
" <td>1589542</td>\n",
" <td>COc1ccc(B(O)O)c(CSc2ccc(cn2)C(=O)Nc3ccc(F)cc3)c1</td>\n",
" <td>CHEMBL3426945</td>\n",
" <td>IC50</td>\n",
" <td>7.10</td>\n",
" </tr>\n",
" <tr>\n",
" <th>29</th>\n",
" <td>1589552</td>\n",
" <td>C[C@H](CO)Nc1cc(NS(=O)(=O)C)nc(SCc2ccccc2)n1</td>\n",
" <td>CHEMBL3403830</td>\n",
" <td>IC50</td>\n",
" <td>7.10</td>\n",
" </tr>\n",
" <tr>\n",
" <th>...</th>\n",
" <td>...</td>\n",
" <td>...</td>\n",
" <td>...</td>\n",
" <td>...</td>\n",
" <td>...</td>\n",
" </tr>\n",
" <tr>\n",
" <th>350</th>\n",
" <td>1593496</td>\n",
" <td>CN(C)C(=O)c1cccc(\\N=C/2\\C(\\C(=C2O)O)=N\\c3ccccc...</td>\n",
" <td>CHEMBL211468</td>\n",
" <td>IC50</td>\n",
" <td>8.70</td>\n",
" </tr>\n",
" <tr>\n",
" <th>351</th>\n",
" <td>1593507</td>\n",
" <td>CN1CCC2(CC1)CC(C2)S(=O)(=O)c3c(Cl)ccc(NC(=O)Nc...</td>\n",
" <td>CHEMBL3819070</td>\n",
" <td>IC50</td>\n",
" <td>8.70</td>\n",
" </tr>\n",
" <tr>\n",
" <th>352</th>\n",
" <td>1593518</td>\n",
" <td>COC(=O)C1=Nc2c(N[C@H](C)CO)nc(SCc3cccc(F)c3F)n...</td>\n",
" <td>CHEMBL272105</td>\n",
" <td>IC50</td>\n",
" <td>8.70</td>\n",
" </tr>\n",
" <tr>\n",
" <th>353</th>\n",
" <td>1593529</td>\n",
" <td>C[C@H](CO)Nc1nc(SCc2ccccc2F)nc3NC(=O)Sc13</td>\n",
" <td>CHEMBL271012</td>\n",
" <td>IC50</td>\n",
" <td>8.70</td>\n",
" </tr>\n",
" <tr>\n",
" <th>354</th>\n",
" <td>1593540</td>\n",
" <td>NS(=O)(=O)c1c(Cl)ccc(NC(=O)Nc2cccc(Cl)c2Cl)c1O</td>\n",
" <td>CHEMBL3819292</td>\n",
" <td>IC50</td>\n",
" <td>8.70</td>\n",
" </tr>\n",
" <tr>\n",
" <th>355</th>\n",
" <td>1593551</td>\n",
" <td>Oc1c(NC(=O)Nc2cccc(Cl)c2Cl)ccc(Cl)c1S(=O)(=O)C...</td>\n",
" <td>CHEMBL3818269</td>\n",
" <td>IC50</td>\n",
" <td>8.70</td>\n",
" </tr>\n",
" <tr>\n",
" <th>356</th>\n",
" <td>1593562</td>\n",
" <td>CC(C)[C@@H](NC1=C(Nc2cccc(C(=O)N(C)C)c2O)C(=O)...</td>\n",
" <td>CHEMBL404918</td>\n",
" <td>Ki</td>\n",
" <td>8.72</td>\n",
" </tr>\n",
" <tr>\n",
" <th>357</th>\n",
" <td>1593573</td>\n",
" <td>CC[C@@H](NC1=C(Nc2cccc(C(=O)N(C)C)c2O)C(=O)C1=...</td>\n",
" <td>CHEMBL254176</td>\n",
" <td>Ki</td>\n",
" <td>8.72</td>\n",
" </tr>\n",
" <tr>\n",
" <th>358</th>\n",
" <td>1593584</td>\n",
" <td>CC[C@@H](NC1=C(Nc2cccc(C(=O)N(C)C)c2O)C(=O)C1=...</td>\n",
" <td>CHEMBL254775</td>\n",
" <td>Ki</td>\n",
" <td>8.77</td>\n",
" </tr>\n",
" <tr>\n",
" <th>359</th>\n",
" <td>1593595</td>\n",
" <td>CC[C@@H](NC1=C(Nc2cccc(C(=O)N(C)C)c2O)C(=O)C1=...</td>\n",
" <td>CHEMBL404074</td>\n",
" <td>Ki</td>\n",
" <td>8.77</td>\n",
" </tr>\n",
" <tr>\n",
" <th>360</th>\n",
" <td>1593606</td>\n",
" <td>CC(C)N1CCN(CC1)S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3cc...</td>\n",
" <td>CHEMBL3819603</td>\n",
" <td>IC50</td>\n",
" <td>8.80</td>\n",
" </tr>\n",
" <tr>\n",
" <th>361</th>\n",
" <td>1593617</td>\n",
" <td>CN1CCC(CC1)S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3cccc(C...</td>\n",
" <td>CHEMBL3819521</td>\n",
" <td>IC50</td>\n",
" <td>8.80</td>\n",
" </tr>\n",
" <tr>\n",
" <th>362</th>\n",
" <td>1593628</td>\n",
" <td>COc1ccc(cc1F)[C@H](NC2=C(Nc3cccc(C(=O)N(C)C)c3...</td>\n",
" <td>CHEMBL402965</td>\n",
" <td>Ki</td>\n",
" <td>8.82</td>\n",
" </tr>\n",
" <tr>\n",
" <th>363</th>\n",
" <td>1593639</td>\n",
" <td>CC[C@@H](NC1=C(Nc2cccc(C(=O)N(C)C)c2O)C(=O)C1=...</td>\n",
" <td>CHEMBL246108</td>\n",
" <td>IC50</td>\n",
" <td>8.89</td>\n",
" </tr>\n",
" <tr>\n",
" <th>364</th>\n",
" <td>1593650</td>\n",
" <td>CCN1CCC(CC1)S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3cccc(...</td>\n",
" <td>CHEMBL3818331</td>\n",
" <td>IC50</td>\n",
" <td>8.90</td>\n",
" </tr>\n",
" <tr>\n",
" <th>365</th>\n",
" <td>1593661</td>\n",
" <td>CN1CC[C@@H](C1)S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3cc...</td>\n",
" <td>CHEMBL3818179</td>\n",
" <td>IC50</td>\n",
" <td>8.90</td>\n",
" </tr>\n",
" <tr>\n",
" <th>366</th>\n",
" <td>1593672</td>\n",
" <td>CC(C)[C@@H](NC1=C(Nc2cccc(C(=O)N(C)C)c2O)C(=O)...</td>\n",
" <td>CHEMBL254175</td>\n",
" <td>Ki</td>\n",
" <td>9.00</td>\n",
" </tr>\n",
" <tr>\n",
" <th>367</th>\n",
" <td>1593683</td>\n",
" <td>CCN1CCN(CC1)S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3cccc(...</td>\n",
" <td>CHEMBL3819382</td>\n",
" <td>IC50</td>\n",
" <td>9.00</td>\n",
" </tr>\n",
" <tr>\n",
" <th>368</th>\n",
" <td>1593694</td>\n",
" <td>CC[C@@H](NC1=C(Nc2cccc(C(=O)N(C)C)c2O)C(=O)C1=...</td>\n",
" <td>CHEMBL245699</td>\n",
" <td>Ki</td>\n",
" <td>9.00</td>\n",
" </tr>\n",
" <tr>\n",
" <th>369</th>\n",
" <td>1593705</td>\n",
" <td>C[C@H](CO)Nc1nc(SCc2cccc(Cl)c2F)nc3NC(=O)Sc13</td>\n",
" <td>CHEMBL403225</td>\n",
" <td>IC50</td>\n",
" <td>9.00</td>\n",
" </tr>\n",
" <tr>\n",
" <th>370</th>\n",
" <td>1593716</td>\n",
" <td>C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc3NC(=O)C=Nc13</td>\n",
" <td>CHEMBL256668</td>\n",
" <td>IC50</td>\n",
" <td>9.00</td>\n",
" </tr>\n",
" <tr>\n",
" <th>371</th>\n",
" <td>1593727</td>\n",
" <td>C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc3NC(=O)Sc13</td>\n",
" <td>CHEMBL446458</td>\n",
" <td>IC50</td>\n",
" <td>9.00</td>\n",
" </tr>\n",
" <tr>\n",
" <th>372</th>\n",
" <td>1593738</td>\n",
" <td>CCC(CC)c1coc(c1)[C@@H](CC)NC2=C(Nc3cccc(C(=O)N...</td>\n",
" <td>CHEMBL246318</td>\n",
" <td>Ki</td>\n",
" <td>9.10</td>\n",
" </tr>\n",
" <tr>\n",
" <th>373</th>\n",
" <td>1593749</td>\n",
" <td>CN1CCN(CC1)S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3cccc(C...</td>\n",
" <td>CHEMBL3819542</td>\n",
" <td>IC50</td>\n",
" <td>9.10</td>\n",
" </tr>\n",
" <tr>\n",
" <th>374</th>\n",
" <td>1593760</td>\n",
" <td>CN1CCN(CC1)S(=O)(=O)c2c(O)c(NC(=O)Nc3cccc(F)c3...</td>\n",
" <td>CHEMBL3818917</td>\n",
" <td>IC50</td>\n",
" <td>9.10</td>\n",
" </tr>\n",
" <tr>\n",
" <th>375</th>\n",
" <td>1593771</td>\n",
" <td>CC(C)S(=O)(=O)c1c(Cl)ccc(NC(=O)Nc2cccc(Cl)c2Cl...</td>\n",
" <td>CHEMBL3818216</td>\n",
" <td>IC50</td>\n",
" <td>9.20</td>\n",
" </tr>\n",
" <tr>\n",
" <th>376</th>\n",
" <td>1593782</td>\n",
" <td>Oc1c(NC(=O)Nc2cccc(Cl)c2Cl)ccc(Cl)c1S(=O)(=O)N...</td>\n",
" <td>CHEMBL3818458</td>\n",
" <td>IC50</td>\n",
" <td>9.20</td>\n",
" </tr>\n",
" <tr>\n",
" <th>377</th>\n",
" <td>1593793</td>\n",
" <td>CCC(C)c1coc(c1)[C@@H](CC)NC2=C(Nc3cccc(C(=O)N(...</td>\n",
" <td>CHEMBL396573</td>\n",
" <td>Ki</td>\n",
" <td>9.22</td>\n",
" </tr>\n",
" <tr>\n",
" <th>378</th>\n",
" <td>1593804</td>\n",
" <td>CCS(=O)(=O)c1c(Cl)ccc(NC(=O)Nc2cccc(Cl)c2Cl)c1O</td>\n",
" <td>CHEMBL3819295</td>\n",
" <td>IC50</td>\n",
" <td>9.30</td>\n",
" </tr>\n",
" <tr>\n",
" <th>379</th>\n",
" <td>1593815</td>\n",
" <td>CN1CC2(CC(C2)S(=O)(=O)c3c(Cl)ccc(NC(=O)Nc4cccc...</td>\n",
" <td>CHEMBL3819163</td>\n",
" <td>IC50</td>\n",
" <td>9.40</td>\n",
" </tr>\n",
" </tbody>\n",
"</table>\n",
"<p>380 rows × 5 columns</p>\n",
"</div>"
],
"text/plain": [
" id smiles \\\n",
"0 1589242 CC(C)(CO)Nc1nc(SCc2occc2)nc3nc(N)sc13 \n",
"1 1589253 CC(C)C(=O)c1cccc(NC2=C(NC(c3oc(C)cc3)C4(C)COC4... \n",
"2 1589263 CC(C)C[C@H](CO)Nc1nc(nc2NC(=O)Sc12)S(=O)(=O)Cc... \n",
"3 1589274 CC(C)Cc1ccc(cc1)[C@@H](C)C(=O)NS(=O)(=O)C \n",
"4 1589285 CC(C)S(=O)(=O)c1c(O)c(NC2=NC(=O)C=C(N2)C(C)(C)... \n",
"5 1589296 CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)n2c... \n",
"6 1589307 CC[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc3nc(NC(C)C)sc13 \n",
"7 1589318 CN1CCC[C@@H](CC1)S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3... \n",
"8 1589328 Cc1oc(cc1)C(NC2=C(Nc3cccc(C(=O)N4CCC[C@@H]4C(=... \n",
"9 1589338 OCC(CO)Nc1nc(SCc2cccc(F)c2F)nc3nc(NC4CC4)sc13 \n",
"10 1589348 CN(C)C(=O)c1scc(NC2=C(N[C@@H](c3oc(C)cc3)C4(C)... \n",
"11 1589358 CCC(NC1=C(Nc2cccc(C(=O)N(C)C)c2O)C(=O)C1=O)c3o... \n",
"12 1589369 CN(C)C(=O)c1cccc(Nc2nsnc2N[C@@H](c3oc(C)cc3)C(... \n",
"13 1589380 Oc1cc(Cl)cc2c1NC(=NS2(=O)=O)Nc3ccccc3Cl \n",
"14 1589391 Sc1nc(nn1Cc2cccc(Cl)c2)c3ccc(Cl)cc3Cl \n",
"15 1589402 CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)n2c... \n",
"16 1589413 [O-][n+]1cc(ccc1S(=O)(=O)c2ccccc2)C(=O)Nc3ccc(... \n",
"17 1589424 CCC(NC1=C(Nc2cccc(C(=O)N(C)C)c2O)C(=O)C1=O)c3o... \n",
"18 1589435 Fc1ccc(cc1)c2[nH]c3ccc(cc3c2CCCC(=O)NS(=O)(=O)... \n",
"19 1589446 CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)n2c... \n",
"20 1589457 CN(Cc1ccc(cn1)B(O)O)c2ccc(cn2)C(=O)Nc3ccc(F)cc3 \n",
"21 1589467 OC(=O)c1cc(on1)C(=O)CSc2ccc(cn2)C(=O)Nc3ccc(F)cc3 \n",
"22 1589477 Oc1cc(cc2c1NC(=NS2(=O)=O)Nc3ccccc3Cl)[N+](=O)[O-] \n",
"23 1589488 CC(C)C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc3nc(N)sc13 \n",
"24 1589499 CC(C)C[C@H](CO)Nc1nc(SCc2ccccc2)nc3NC(=O)Sc13 \n",
"25 1589510 CC(C)c1coc(c1)[C@H](Nc2nsnc2Nc3cccc(C(=O)N(C)C... \n",
"26 1589521 CC(CO)(CO)Nc1nc(SCc2cccc(F)c2F)nc3nc(N)sc13 \n",
"27 1589532 CN1CC[C@@H](C1)S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3cc... \n",
"28 1589542 COc1ccc(B(O)O)c(CSc2ccc(cn2)C(=O)Nc3ccc(F)cc3)c1 \n",
"29 1589552 C[C@H](CO)Nc1cc(NS(=O)(=O)C)nc(SCc2ccccc2)n1 \n",
".. ... ... \n",
"350 1593496 CN(C)C(=O)c1cccc(\\N=C/2\\C(\\C(=C2O)O)=N\\c3ccccc... \n",
"351 1593507 CN1CCC2(CC1)CC(C2)S(=O)(=O)c3c(Cl)ccc(NC(=O)Nc... \n",
"352 1593518 COC(=O)C1=Nc2c(N[C@H](C)CO)nc(SCc3cccc(F)c3F)n... \n",
"353 1593529 C[C@H](CO)Nc1nc(SCc2ccccc2F)nc3NC(=O)Sc13 \n",
"354 1593540 NS(=O)(=O)c1c(Cl)ccc(NC(=O)Nc2cccc(Cl)c2Cl)c1O \n",
"355 1593551 Oc1c(NC(=O)Nc2cccc(Cl)c2Cl)ccc(Cl)c1S(=O)(=O)C... \n",
"356 1593562 CC(C)[C@@H](NC1=C(Nc2cccc(C(=O)N(C)C)c2O)C(=O)... \n",
"357 1593573 CC[C@@H](NC1=C(Nc2cccc(C(=O)N(C)C)c2O)C(=O)C1=... \n",
"358 1593584 CC[C@@H](NC1=C(Nc2cccc(C(=O)N(C)C)c2O)C(=O)C1=... \n",
"359 1593595 CC[C@@H](NC1=C(Nc2cccc(C(=O)N(C)C)c2O)C(=O)C1=... \n",
"360 1593606 CC(C)N1CCN(CC1)S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3cc... \n",
"361 1593617 CN1CCC(CC1)S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3cccc(C... \n",
"362 1593628 COc1ccc(cc1F)[C@H](NC2=C(Nc3cccc(C(=O)N(C)C)c3... \n",
"363 1593639 CC[C@@H](NC1=C(Nc2cccc(C(=O)N(C)C)c2O)C(=O)C1=... \n",
"364 1593650 CCN1CCC(CC1)S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3cccc(... \n",
"365 1593661 CN1CC[C@@H](C1)S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3cc... \n",
"366 1593672 CC(C)[C@@H](NC1=C(Nc2cccc(C(=O)N(C)C)c2O)C(=O)... \n",
"367 1593683 CCN1CCN(CC1)S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3cccc(... \n",
"368 1593694 CC[C@@H](NC1=C(Nc2cccc(C(=O)N(C)C)c2O)C(=O)C1=... \n",
"369 1593705 C[C@H](CO)Nc1nc(SCc2cccc(Cl)c2F)nc3NC(=O)Sc13 \n",
"370 1593716 C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc3NC(=O)C=Nc13 \n",
"371 1593727 C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc3NC(=O)Sc13 \n",
"372 1593738 CCC(CC)c1coc(c1)[C@@H](CC)NC2=C(Nc3cccc(C(=O)N... \n",
"373 1593749 CN1CCN(CC1)S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3cccc(C... \n",
"374 1593760 CN1CCN(CC1)S(=O)(=O)c2c(O)c(NC(=O)Nc3cccc(F)c3... \n",
"375 1593771 CC(C)S(=O)(=O)c1c(Cl)ccc(NC(=O)Nc2cccc(Cl)c2Cl... \n",
"376 1593782 Oc1c(NC(=O)Nc2cccc(Cl)c2Cl)ccc(Cl)c1S(=O)(=O)N... \n",
"377 1593793 CCC(C)c1coc(c1)[C@@H](CC)NC2=C(Nc3cccc(C(=O)N(... \n",
"378 1593804 CCS(=O)(=O)c1c(Cl)ccc(NC(=O)Nc2cccc(Cl)c2Cl)c1O \n",
"379 1593815 CN1CC2(CC(C2)S(=O)(=O)c3c(Cl)ccc(NC(=O)Nc4cccc... \n",
"\n",
" name assay_type activity_value \n",
"0 CHEMBL233262 IC50 7.00 \n",
"1 CHEMBL3701190 IC50 7.00 \n",
"2 CHEMBL2349184 Ki 7.00 \n",
"3 CHEMBL191413 IC50 7.00 \n",
"4 CHEMBL3355242 IC50 7.00 \n",
"5 CHEMBL207171 Ki 7.00 \n",
"6 CHEMBL395340 IC50 7.00 \n",
"7 CHEMBL3818827 IC50 7.00 \n",
"8 CHEMBL3701187 IC50 7.00 \n",
"9 CHEMBL430381 IC50 7.00 \n",
"10 CHEMBL3640034 IC50 7.02 \n",
"11 CHEMBL404251 IC50 7.03 \n",
"12 CHEMBL455431 Ki 7.04 \n",
"13 CHEMBL234186 IC50 7.04 \n",
"14 CHEMBL82566 IC50 7.04 \n",
"15 CHEMBL207276 Ki 7.05 \n",
"16 CHEMBL301424 IC50 7.05 \n",
"17 CHEMBL251890 IC50 7.06 \n",
"18 CHEMBL257178 IC50 7.06 \n",
"19 CHEMBL382377 Ki 7.07 \n",
"20 CHEMBL3609006 IC50 7.09 \n",
"21 CHEMBL3639571 IC50 7.09 \n",
"22 CHEMBL231924 IC50 7.09 \n",
"23 CHEMBL2349333 Ki 7.10 \n",
"24 CHEMBL2349321 Ki 7.10 \n",
"25 CHEMBL462156 Ki 7.10 \n",
"26 CHEMBL389792 IC50 7.10 \n",
"27 CHEMBL3818277 IC50 7.10 \n",
"28 CHEMBL3426945 IC50 7.10 \n",
"29 CHEMBL3403830 IC50 7.10 \n",
".. ... ... ... \n",
"350 CHEMBL211468 IC50 8.70 \n",
"351 CHEMBL3819070 IC50 8.70 \n",
"352 CHEMBL272105 IC50 8.70 \n",
"353 CHEMBL271012 IC50 8.70 \n",
"354 CHEMBL3819292 IC50 8.70 \n",
"355 CHEMBL3818269 IC50 8.70 \n",
"356 CHEMBL404918 Ki 8.72 \n",
"357 CHEMBL254176 Ki 8.72 \n",
"358 CHEMBL254775 Ki 8.77 \n",
"359 CHEMBL404074 Ki 8.77 \n",
"360 CHEMBL3819603 IC50 8.80 \n",
"361 CHEMBL3819521 IC50 8.80 \n",
"362 CHEMBL402965 Ki 8.82 \n",
"363 CHEMBL246108 IC50 8.89 \n",
"364 CHEMBL3818331 IC50 8.90 \n",
"365 CHEMBL3818179 IC50 8.90 \n",
"366 CHEMBL254175 Ki 9.00 \n",
"367 CHEMBL3819382 IC50 9.00 \n",
"368 CHEMBL245699 Ki 9.00 \n",
"369 CHEMBL403225 IC50 9.00 \n",
"370 CHEMBL256668 IC50 9.00 \n",
"371 CHEMBL446458 IC50 9.00 \n",
"372 CHEMBL246318 Ki 9.10 \n",
"373 CHEMBL3819542 IC50 9.10 \n",
"374 CHEMBL3818917 IC50 9.10 \n",
"375 CHEMBL3818216 IC50 9.20 \n",
"376 CHEMBL3818458 IC50 9.20 \n",
"377 CHEMBL396573 Ki 9.22 \n",
"378 CHEMBL3819295 IC50 9.30 \n",
"379 CHEMBL3819163 IC50 9.40 \n",
"\n",
"[380 rows x 5 columns]"
]
},
"execution_count": 64,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"pharos_df"
]
},
{
"cell_type": "code",
"execution_count": 66,
"metadata": {},
"outputs": [
{
"ename": "KeyError",
"evalue": "'id'",
"output_type": "error",
"traceback": [
"\u001b[0;31m---------------------------------------------------------------------------\u001b[0m",
"\u001b[0;31mKeyError\u001b[0m Traceback (most recent call last)",
"\u001b[0;32m~/Software/miniconda/lib/python3.6/site-packages/pandas/core/indexes/base.py\u001b[0m in \u001b[0;36mget_loc\u001b[0;34m(self, key, method, tolerance)\u001b[0m\n\u001b[1;32m 2524\u001b[0m \u001b[0;32mtry\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m-> 2525\u001b[0;31m \u001b[0;32mreturn\u001b[0m \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0m_engine\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mget_loc\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mkey\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m 2526\u001b[0m \u001b[0;32mexcept\u001b[0m \u001b[0mKeyError\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
"\u001b[0;32mpandas/_libs/index.pyx\u001b[0m in \u001b[0;36mpandas._libs.index.IndexEngine.get_loc\u001b[0;34m()\u001b[0m\n",
"\u001b[0;32mpandas/_libs/index.pyx\u001b[0m in \u001b[0;36mpandas._libs.index.IndexEngine.get_loc\u001b[0;34m()\u001b[0m\n",
"\u001b[0;32mpandas/_libs/hashtable_class_helper.pxi\u001b[0m in \u001b[0;36mpandas._libs.hashtable.PyObjectHashTable.get_item\u001b[0;34m()\u001b[0m\n",
"\u001b[0;32mpandas/_libs/hashtable_class_helper.pxi\u001b[0m in \u001b[0;36mpandas._libs.hashtable.PyObjectHashTable.get_item\u001b[0;34m()\u001b[0m\n",
"\u001b[0;31mKeyError\u001b[0m: 'id'",
"\nDuring handling of the above exception, another exception occurred:\n",
"\u001b[0;31mKeyError\u001b[0m Traceback (most recent call last)",
"\u001b[0;32m<ipython-input-66-f09baafbb39d>\u001b[0m in \u001b[0;36m<module>\u001b[0;34m()\u001b[0m\n\u001b[0;32m----> 1\u001b[0;31m \u001b[0;32mdel\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mpharos_df\u001b[0m\u001b[0;34m[\u001b[0m\u001b[0;34m\"id\"\u001b[0m\u001b[0;34m]\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m 2\u001b[0m \u001b[0;32mdel\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mpharos_df\u001b[0m\u001b[0;34m[\u001b[0m\u001b[0;34m\"assay_type\"\u001b[0m\u001b[0;34m]\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
"\u001b[0;32m~/Software/miniconda/lib/python3.6/site-packages/pandas/core/generic.py\u001b[0m in \u001b[0;36m__delitem__\u001b[0;34m(self, key)\u001b[0m\n\u001b[1;32m 2094\u001b[0m \u001b[0;31m# there was no match, this call should raise the appropriate\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 2095\u001b[0m \u001b[0;31m# exception:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m-> 2096\u001b[0;31m \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0m_data\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mdelete\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mkey\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m 2097\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 2098\u001b[0m \u001b[0;31m# delete from the caches\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
"\u001b[0;32m~/Software/miniconda/lib/python3.6/site-packages/pandas/core/internals.py\u001b[0m in \u001b[0;36mdelete\u001b[0;34m(self, item)\u001b[0m\n\u001b[1;32m 3900\u001b[0m \u001b[0mDelete\u001b[0m \u001b[0mselected\u001b[0m \u001b[0mitem\u001b[0m \u001b[0;34m(\u001b[0m\u001b[0mitems\u001b[0m \u001b[0;32mif\u001b[0m \u001b[0mnon\u001b[0m\u001b[0;34m-\u001b[0m\u001b[0munique\u001b[0m\u001b[0;34m)\u001b[0m \u001b[0;32min\u001b[0m\u001b[0;34m-\u001b[0m\u001b[0mplace\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 3901\u001b[0m \"\"\"\n\u001b[0;32m-> 3902\u001b[0;31m \u001b[0mindexer\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mitems\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mget_loc\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mitem\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m 3903\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 3904\u001b[0m \u001b[0mis_deleted\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mnp\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mzeros\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mshape\u001b[0m\u001b[0;34m[\u001b[0m\u001b[0;36m0\u001b[0m\u001b[0;34m]\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mdtype\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0mnp\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mbool_\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
"\u001b[0;32m~/Software/miniconda/lib/python3.6/site-packages/pandas/core/indexes/base.py\u001b[0m in \u001b[0;36mget_loc\u001b[0;34m(self, key, method, tolerance)\u001b[0m\n\u001b[1;32m 2525\u001b[0m \u001b[0;32mreturn\u001b[0m \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0m_engine\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mget_loc\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mkey\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 2526\u001b[0m \u001b[0;32mexcept\u001b[0m \u001b[0mKeyError\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m-> 2527\u001b[0;31m \u001b[0;32mreturn\u001b[0m \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0m_engine\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mget_loc\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0m_maybe_cast_indexer\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mkey\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m 2528\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 2529\u001b[0m \u001b[0mindexer\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mget_indexer\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m[\u001b[0m\u001b[0mkey\u001b[0m\u001b[0;34m]\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mmethod\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0mmethod\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mtolerance\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0mtolerance\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
"\u001b[0;32mpandas/_libs/index.pyx\u001b[0m in \u001b[0;36mpandas._libs.index.IndexEngine.get_loc\u001b[0;34m()\u001b[0m\n",
"\u001b[0;32mpandas/_libs/index.pyx\u001b[0m in \u001b[0;36mpandas._libs.index.IndexEngine.get_loc\u001b[0;34m()\u001b[0m\n",
"\u001b[0;32mpandas/_libs/hashtable_class_helper.pxi\u001b[0m in \u001b[0;36mpandas._libs.hashtable.PyObjectHashTable.get_item\u001b[0;34m()\u001b[0m\n",
"\u001b[0;32mpandas/_libs/hashtable_class_helper.pxi\u001b[0m in \u001b[0;36mpandas._libs.hashtable.PyObjectHashTable.get_item\u001b[0;34m()\u001b[0m\n",
"\u001b[0;31mKeyError\u001b[0m: 'id'"
]
}
],
"source": [
"del(pharos_df[\"id\"])\n",
"del(pharos_df[\"assay_type\"])"
]
},
{
"cell_type": "code",
"execution_count": 67,
"metadata": {},
"outputs": [
{
"data": {
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" <th>8</th>\n",
" <td>Cc1oc(cc1)C(NC2=C(Nc3cccc(C(=O)N4CCC[C@@H]4C(=...</td>\n",
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" <td>CHEMBL430381</td>\n",
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" </tr>\n",
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" <th>10</th>\n",
" <td>CN(C)C(=O)c1scc(NC2=C(N[C@@H](c3oc(C)cc3)C4(C)...</td>\n",
" <td>CHEMBL3640034</td>\n",
" <td>7.02</td>\n",
" </tr>\n",
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" <th>11</th>\n",
" <td>CCC(NC1=C(Nc2cccc(C(=O)N(C)C)c2O)C(=O)C1=O)c3o...</td>\n",
" <td>CHEMBL404251</td>\n",
" <td>7.03</td>\n",
" </tr>\n",
" <tr>\n",
" <th>12</th>\n",
" <td>CN(C)C(=O)c1cccc(Nc2nsnc2N[C@@H](c3oc(C)cc3)C(...</td>\n",
" <td>CHEMBL455431</td>\n",
" <td>7.04</td>\n",
" </tr>\n",
" <tr>\n",
" <th>13</th>\n",
" <td>Oc1cc(Cl)cc2c1NC(=NS2(=O)=O)Nc3ccccc3Cl</td>\n",
" <td>CHEMBL234186</td>\n",
" <td>7.04</td>\n",
" </tr>\n",
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" <th>14</th>\n",
" <td>Sc1nc(nn1Cc2cccc(Cl)c2)c3ccc(Cl)cc3Cl</td>\n",
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" <td>7.04</td>\n",
" </tr>\n",
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" <th>15</th>\n",
" <td>CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)n2c...</td>\n",
" <td>CHEMBL207276</td>\n",
" <td>7.05</td>\n",
" </tr>\n",
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" <th>16</th>\n",
" <td>[O-][n+]1cc(ccc1S(=O)(=O)c2ccccc2)C(=O)Nc3ccc(...</td>\n",
" <td>CHEMBL301424</td>\n",
" <td>7.05</td>\n",
" </tr>\n",
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" <th>17</th>\n",
" <td>CCC(NC1=C(Nc2cccc(C(=O)N(C)C)c2O)C(=O)C1=O)c3o...</td>\n",
" <td>CHEMBL251890</td>\n",
" <td>7.06</td>\n",
" </tr>\n",
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" <th>18</th>\n",
" <td>Fc1ccc(cc1)c2[nH]c3ccc(cc3c2CCCC(=O)NS(=O)(=O)...</td>\n",
" <td>CHEMBL257178</td>\n",
" <td>7.06</td>\n",
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" <th>19</th>\n",
" <td>CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)n2c...</td>\n",
" <td>CHEMBL382377</td>\n",
" <td>7.07</td>\n",
" </tr>\n",
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" <th>20</th>\n",
" <td>CN(Cc1ccc(cn1)B(O)O)c2ccc(cn2)C(=O)Nc3ccc(F)cc3</td>\n",
" <td>CHEMBL3609006</td>\n",
" <td>7.09</td>\n",
" </tr>\n",
" <tr>\n",
" <th>21</th>\n",
" <td>OC(=O)c1cc(on1)C(=O)CSc2ccc(cn2)C(=O)Nc3ccc(F)cc3</td>\n",
" <td>CHEMBL3639571</td>\n",
" <td>7.09</td>\n",
" </tr>\n",
" <tr>\n",
" <th>22</th>\n",
" <td>Oc1cc(cc2c1NC(=NS2(=O)=O)Nc3ccccc3Cl)[N+](=O)[O-]</td>\n",
" <td>CHEMBL231924</td>\n",
" <td>7.09</td>\n",
" </tr>\n",
" <tr>\n",
" <th>23</th>\n",
" <td>CC(C)C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc3nc(N)sc13</td>\n",
" <td>CHEMBL2349333</td>\n",
" <td>7.10</td>\n",
" </tr>\n",
" <tr>\n",
" <th>24</th>\n",
" <td>CC(C)C[C@H](CO)Nc1nc(SCc2ccccc2)nc3NC(=O)Sc13</td>\n",
" <td>CHEMBL2349321</td>\n",
" <td>7.10</td>\n",
" </tr>\n",
" <tr>\n",
" <th>25</th>\n",
" <td>CC(C)c1coc(c1)[C@H](Nc2nsnc2Nc3cccc(C(=O)N(C)C...</td>\n",
" <td>CHEMBL462156</td>\n",
" <td>7.10</td>\n",
" </tr>\n",
" <tr>\n",
" <th>26</th>\n",
" <td>CC(CO)(CO)Nc1nc(SCc2cccc(F)c2F)nc3nc(N)sc13</td>\n",
" <td>CHEMBL389792</td>\n",
" <td>7.10</td>\n",
" </tr>\n",
" <tr>\n",
" <th>27</th>\n",
" <td>CN1CC[C@@H](C1)S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3cc...</td>\n",
" <td>CHEMBL3818277</td>\n",
" <td>7.10</td>\n",
" </tr>\n",
" <tr>\n",
" <th>28</th>\n",
" <td>COc1ccc(B(O)O)c(CSc2ccc(cn2)C(=O)Nc3ccc(F)cc3)c1</td>\n",
" <td>CHEMBL3426945</td>\n",
" <td>7.10</td>\n",
" </tr>\n",
" <tr>\n",
" <th>29</th>\n",
" <td>C[C@H](CO)Nc1cc(NS(=O)(=O)C)nc(SCc2ccccc2)n1</td>\n",
" <td>CHEMBL3403830</td>\n",
" <td>7.10</td>\n",
" </tr>\n",
" <tr>\n",
" <th>...</th>\n",
" <td>...</td>\n",
" <td>...</td>\n",
" <td>...</td>\n",
" </tr>\n",
" <tr>\n",
" <th>350</th>\n",
" <td>CN(C)C(=O)c1cccc(\\N=C/2\\C(\\C(=C2O)O)=N\\c3ccccc...</td>\n",
" <td>CHEMBL211468</td>\n",
" <td>8.70</td>\n",
" </tr>\n",
" <tr>\n",
" <th>351</th>\n",
" <td>CN1CCC2(CC1)CC(C2)S(=O)(=O)c3c(Cl)ccc(NC(=O)Nc...</td>\n",
" <td>CHEMBL3819070</td>\n",
" <td>8.70</td>\n",
" </tr>\n",
" <tr>\n",
" <th>352</th>\n",
" <td>COC(=O)C1=Nc2c(N[C@H](C)CO)nc(SCc3cccc(F)c3F)n...</td>\n",
" <td>CHEMBL272105</td>\n",
" <td>8.70</td>\n",
" </tr>\n",
" <tr>\n",
" <th>353</th>\n",
" <td>C[C@H](CO)Nc1nc(SCc2ccccc2F)nc3NC(=O)Sc13</td>\n",
" <td>CHEMBL271012</td>\n",
" <td>8.70</td>\n",
" </tr>\n",
" <tr>\n",
" <th>354</th>\n",
" <td>NS(=O)(=O)c1c(Cl)ccc(NC(=O)Nc2cccc(Cl)c2Cl)c1O</td>\n",
" <td>CHEMBL3819292</td>\n",
" <td>8.70</td>\n",
" </tr>\n",
" <tr>\n",
" <th>355</th>\n",
" <td>Oc1c(NC(=O)Nc2cccc(Cl)c2Cl)ccc(Cl)c1S(=O)(=O)C...</td>\n",
" <td>CHEMBL3818269</td>\n",
" <td>8.70</td>\n",
" </tr>\n",
" <tr>\n",
" <th>356</th>\n",
" <td>CC(C)[C@@H](NC1=C(Nc2cccc(C(=O)N(C)C)c2O)C(=O)...</td>\n",
" <td>CHEMBL404918</td>\n",
" <td>8.72</td>\n",
" </tr>\n",
" <tr>\n",
" <th>357</th>\n",
" <td>CC[C@@H](NC1=C(Nc2cccc(C(=O)N(C)C)c2O)C(=O)C1=...</td>\n",
" <td>CHEMBL254176</td>\n",
" <td>8.72</td>\n",
" </tr>\n",
" <tr>\n",
" <th>358</th>\n",
" <td>CC[C@@H](NC1=C(Nc2cccc(C(=O)N(C)C)c2O)C(=O)C1=...</td>\n",
" <td>CHEMBL254775</td>\n",
" <td>8.77</td>\n",
" </tr>\n",
" <tr>\n",
" <th>359</th>\n",
" <td>CC[C@@H](NC1=C(Nc2cccc(C(=O)N(C)C)c2O)C(=O)C1=...</td>\n",
" <td>CHEMBL404074</td>\n",
" <td>8.77</td>\n",
" </tr>\n",
" <tr>\n",
" <th>360</th>\n",
" <td>CC(C)N1CCN(CC1)S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3cc...</td>\n",
" <td>CHEMBL3819603</td>\n",
" <td>8.80</td>\n",
" </tr>\n",
" <tr>\n",
" <th>361</th>\n",
" <td>CN1CCC(CC1)S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3cccc(C...</td>\n",
" <td>CHEMBL3819521</td>\n",
" <td>8.80</td>\n",
" </tr>\n",
" <tr>\n",
" <th>362</th>\n",
" <td>COc1ccc(cc1F)[C@H](NC2=C(Nc3cccc(C(=O)N(C)C)c3...</td>\n",
" <td>CHEMBL402965</td>\n",
" <td>8.82</td>\n",
" </tr>\n",
" <tr>\n",
" <th>363</th>\n",
" <td>CC[C@@H](NC1=C(Nc2cccc(C(=O)N(C)C)c2O)C(=O)C1=...</td>\n",
" <td>CHEMBL246108</td>\n",
" <td>8.89</td>\n",
" </tr>\n",
" <tr>\n",
" <th>364</th>\n",
" <td>CCN1CCC(CC1)S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3cccc(...</td>\n",
" <td>CHEMBL3818331</td>\n",
" <td>8.90</td>\n",
" </tr>\n",
" <tr>\n",
" <th>365</th>\n",
" <td>CN1CC[C@@H](C1)S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3cc...</td>\n",
" <td>CHEMBL3818179</td>\n",
" <td>8.90</td>\n",
" </tr>\n",
" <tr>\n",
" <th>366</th>\n",
" <td>CC(C)[C@@H](NC1=C(Nc2cccc(C(=O)N(C)C)c2O)C(=O)...</td>\n",
" <td>CHEMBL254175</td>\n",
" <td>9.00</td>\n",
" </tr>\n",
" <tr>\n",
" <th>367</th>\n",
" <td>CCN1CCN(CC1)S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3cccc(...</td>\n",
" <td>CHEMBL3819382</td>\n",
" <td>9.00</td>\n",
" </tr>\n",
" <tr>\n",
" <th>368</th>\n",
" <td>CC[C@@H](NC1=C(Nc2cccc(C(=O)N(C)C)c2O)C(=O)C1=...</td>\n",
" <td>CHEMBL245699</td>\n",
" <td>9.00</td>\n",
" </tr>\n",
" <tr>\n",
" <th>369</th>\n",
" <td>C[C@H](CO)Nc1nc(SCc2cccc(Cl)c2F)nc3NC(=O)Sc13</td>\n",
" <td>CHEMBL403225</td>\n",
" <td>9.00</td>\n",
" </tr>\n",
" <tr>\n",
" <th>370</th>\n",
" <td>C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc3NC(=O)C=Nc13</td>\n",
" <td>CHEMBL256668</td>\n",
" <td>9.00</td>\n",
" </tr>\n",
" <tr>\n",
" <th>371</th>\n",
" <td>C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc3NC(=O)Sc13</td>\n",
" <td>CHEMBL446458</td>\n",
" <td>9.00</td>\n",
" </tr>\n",
" <tr>\n",
" <th>372</th>\n",
" <td>CCC(CC)c1coc(c1)[C@@H](CC)NC2=C(Nc3cccc(C(=O)N...</td>\n",
" <td>CHEMBL246318</td>\n",
" <td>9.10</td>\n",
" </tr>\n",
" <tr>\n",
" <th>373</th>\n",
" <td>CN1CCN(CC1)S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3cccc(C...</td>\n",
" <td>CHEMBL3819542</td>\n",
" <td>9.10</td>\n",
" </tr>\n",
" <tr>\n",
" <th>374</th>\n",
" <td>CN1CCN(CC1)S(=O)(=O)c2c(O)c(NC(=O)Nc3cccc(F)c3...</td>\n",
" <td>CHEMBL3818917</td>\n",
" <td>9.10</td>\n",
" </tr>\n",
" <tr>\n",
" <th>375</th>\n",
" <td>CC(C)S(=O)(=O)c1c(Cl)ccc(NC(=O)Nc2cccc(Cl)c2Cl...</td>\n",
" <td>CHEMBL3818216</td>\n",
" <td>9.20</td>\n",
" </tr>\n",
" <tr>\n",
" <th>376</th>\n",
" <td>Oc1c(NC(=O)Nc2cccc(Cl)c2Cl)ccc(Cl)c1S(=O)(=O)N...</td>\n",
" <td>CHEMBL3818458</td>\n",
" <td>9.20</td>\n",
" </tr>\n",
" <tr>\n",
" <th>377</th>\n",
" <td>CCC(C)c1coc(c1)[C@@H](CC)NC2=C(Nc3cccc(C(=O)N(...</td>\n",
" <td>CHEMBL396573</td>\n",
" <td>9.22</td>\n",
" </tr>\n",
" <tr>\n",
" <th>378</th>\n",
" <td>CCS(=O)(=O)c1c(Cl)ccc(NC(=O)Nc2cccc(Cl)c2Cl)c1O</td>\n",
" <td>CHEMBL3819295</td>\n",
" <td>9.30</td>\n",
" </tr>\n",
" <tr>\n",
" <th>379</th>\n",
" <td>CN1CC2(CC(C2)S(=O)(=O)c3c(Cl)ccc(NC(=O)Nc4cccc...</td>\n",
" <td>CHEMBL3819163</td>\n",
" <td>9.40</td>\n",
" </tr>\n",
" </tbody>\n",
"</table>\n",
"<p>380 rows × 3 columns</p>\n",
"</div>"
],
"text/plain": [
" smiles name \\\n",
"0 CC(C)(CO)Nc1nc(SCc2occc2)nc3nc(N)sc13 CHEMBL233262 \n",
"1 CC(C)C(=O)c1cccc(NC2=C(NC(c3oc(C)cc3)C4(C)COC4... CHEMBL3701190 \n",
"2 CC(C)C[C@H](CO)Nc1nc(nc2NC(=O)Sc12)S(=O)(=O)Cc... CHEMBL2349184 \n",
"3 CC(C)Cc1ccc(cc1)[C@@H](C)C(=O)NS(=O)(=O)C CHEMBL191413 \n",
"4 CC(C)S(=O)(=O)c1c(O)c(NC2=NC(=O)C=C(N2)C(C)(C)... CHEMBL3355242 \n",
"5 CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)n2c... CHEMBL207171 \n",
"6 CC[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc3nc(NC(C)C)sc13 CHEMBL395340 \n",
"7 CN1CCC[C@@H](CC1)S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3... CHEMBL3818827 \n",
"8 Cc1oc(cc1)C(NC2=C(Nc3cccc(C(=O)N4CCC[C@@H]4C(=... CHEMBL3701187 \n",
"9 OCC(CO)Nc1nc(SCc2cccc(F)c2F)nc3nc(NC4CC4)sc13 CHEMBL430381 \n",
"10 CN(C)C(=O)c1scc(NC2=C(N[C@@H](c3oc(C)cc3)C4(C)... CHEMBL3640034 \n",
"11 CCC(NC1=C(Nc2cccc(C(=O)N(C)C)c2O)C(=O)C1=O)c3o... CHEMBL404251 \n",
"12 CN(C)C(=O)c1cccc(Nc2nsnc2N[C@@H](c3oc(C)cc3)C(... CHEMBL455431 \n",
"13 Oc1cc(Cl)cc2c1NC(=NS2(=O)=O)Nc3ccccc3Cl CHEMBL234186 \n",
"14 Sc1nc(nn1Cc2cccc(Cl)c2)c3ccc(Cl)cc3Cl CHEMBL82566 \n",
"15 CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)n2c... CHEMBL207276 \n",
"16 [O-][n+]1cc(ccc1S(=O)(=O)c2ccccc2)C(=O)Nc3ccc(... CHEMBL301424 \n",
"17 CCC(NC1=C(Nc2cccc(C(=O)N(C)C)c2O)C(=O)C1=O)c3o... CHEMBL251890 \n",
"18 Fc1ccc(cc1)c2[nH]c3ccc(cc3c2CCCC(=O)NS(=O)(=O)... CHEMBL257178 \n",
"19 CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)n2c... CHEMBL382377 \n",
"20 CN(Cc1ccc(cn1)B(O)O)c2ccc(cn2)C(=O)Nc3ccc(F)cc3 CHEMBL3609006 \n",
"21 OC(=O)c1cc(on1)C(=O)CSc2ccc(cn2)C(=O)Nc3ccc(F)cc3 CHEMBL3639571 \n",
"22 Oc1cc(cc2c1NC(=NS2(=O)=O)Nc3ccccc3Cl)[N+](=O)[O-] CHEMBL231924 \n",
"23 CC(C)C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc3nc(N)sc13 CHEMBL2349333 \n",
"24 CC(C)C[C@H](CO)Nc1nc(SCc2ccccc2)nc3NC(=O)Sc13 CHEMBL2349321 \n",
"25 CC(C)c1coc(c1)[C@H](Nc2nsnc2Nc3cccc(C(=O)N(C)C... CHEMBL462156 \n",
"26 CC(CO)(CO)Nc1nc(SCc2cccc(F)c2F)nc3nc(N)sc13 CHEMBL389792 \n",
"27 CN1CC[C@@H](C1)S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3cc... CHEMBL3818277 \n",
"28 COc1ccc(B(O)O)c(CSc2ccc(cn2)C(=O)Nc3ccc(F)cc3)c1 CHEMBL3426945 \n",
"29 C[C@H](CO)Nc1cc(NS(=O)(=O)C)nc(SCc2ccccc2)n1 CHEMBL3403830 \n",
".. ... ... \n",
"350 CN(C)C(=O)c1cccc(\\N=C/2\\C(\\C(=C2O)O)=N\\c3ccccc... CHEMBL211468 \n",
"351 CN1CCC2(CC1)CC(C2)S(=O)(=O)c3c(Cl)ccc(NC(=O)Nc... CHEMBL3819070 \n",
"352 COC(=O)C1=Nc2c(N[C@H](C)CO)nc(SCc3cccc(F)c3F)n... CHEMBL272105 \n",
"353 C[C@H](CO)Nc1nc(SCc2ccccc2F)nc3NC(=O)Sc13 CHEMBL271012 \n",
"354 NS(=O)(=O)c1c(Cl)ccc(NC(=O)Nc2cccc(Cl)c2Cl)c1O CHEMBL3819292 \n",
"355 Oc1c(NC(=O)Nc2cccc(Cl)c2Cl)ccc(Cl)c1S(=O)(=O)C... CHEMBL3818269 \n",
"356 CC(C)[C@@H](NC1=C(Nc2cccc(C(=O)N(C)C)c2O)C(=O)... CHEMBL404918 \n",
"357 CC[C@@H](NC1=C(Nc2cccc(C(=O)N(C)C)c2O)C(=O)C1=... CHEMBL254176 \n",
"358 CC[C@@H](NC1=C(Nc2cccc(C(=O)N(C)C)c2O)C(=O)C1=... CHEMBL254775 \n",
"359 CC[C@@H](NC1=C(Nc2cccc(C(=O)N(C)C)c2O)C(=O)C1=... CHEMBL404074 \n",
"360 CC(C)N1CCN(CC1)S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3cc... CHEMBL3819603 \n",
"361 CN1CCC(CC1)S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3cccc(C... CHEMBL3819521 \n",
"362 COc1ccc(cc1F)[C@H](NC2=C(Nc3cccc(C(=O)N(C)C)c3... CHEMBL402965 \n",
"363 CC[C@@H](NC1=C(Nc2cccc(C(=O)N(C)C)c2O)C(=O)C1=... CHEMBL246108 \n",
"364 CCN1CCC(CC1)S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3cccc(... CHEMBL3818331 \n",
"365 CN1CC[C@@H](C1)S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3cc... CHEMBL3818179 \n",
"366 CC(C)[C@@H](NC1=C(Nc2cccc(C(=O)N(C)C)c2O)C(=O)... CHEMBL254175 \n",
"367 CCN1CCN(CC1)S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3cccc(... CHEMBL3819382 \n",
"368 CC[C@@H](NC1=C(Nc2cccc(C(=O)N(C)C)c2O)C(=O)C1=... CHEMBL245699 \n",
"369 C[C@H](CO)Nc1nc(SCc2cccc(Cl)c2F)nc3NC(=O)Sc13 CHEMBL403225 \n",
"370 C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc3NC(=O)C=Nc13 CHEMBL256668 \n",
"371 C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc3NC(=O)Sc13 CHEMBL446458 \n",
"372 CCC(CC)c1coc(c1)[C@@H](CC)NC2=C(Nc3cccc(C(=O)N... CHEMBL246318 \n",
"373 CN1CCN(CC1)S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3cccc(C... CHEMBL3819542 \n",
"374 CN1CCN(CC1)S(=O)(=O)c2c(O)c(NC(=O)Nc3cccc(F)c3... CHEMBL3818917 \n",
"375 CC(C)S(=O)(=O)c1c(Cl)ccc(NC(=O)Nc2cccc(Cl)c2Cl... CHEMBL3818216 \n",
"376 Oc1c(NC(=O)Nc2cccc(Cl)c2Cl)ccc(Cl)c1S(=O)(=O)N... CHEMBL3818458 \n",
"377 CCC(C)c1coc(c1)[C@@H](CC)NC2=C(Nc3cccc(C(=O)N(... CHEMBL396573 \n",
"378 CCS(=O)(=O)c1c(Cl)ccc(NC(=O)Nc2cccc(Cl)c2Cl)c1O CHEMBL3819295 \n",
"379 CN1CC2(CC(C2)S(=O)(=O)c3c(Cl)ccc(NC(=O)Nc4cccc... CHEMBL3819163 \n",
"\n",
" activity_value \n",
"0 7.00 \n",
"1 7.00 \n",
"2 7.00 \n",
"3 7.00 \n",
"4 7.00 \n",
"5 7.00 \n",
"6 7.00 \n",
"7 7.00 \n",
"8 7.00 \n",
"9 7.00 \n",
"10 7.02 \n",
"11 7.03 \n",
"12 7.04 \n",
"13 7.04 \n",
"14 7.04 \n",
"15 7.05 \n",
"16 7.05 \n",
"17 7.06 \n",
"18 7.06 \n",
"19 7.07 \n",
"20 7.09 \n",
"21 7.09 \n",
"22 7.09 \n",
"23 7.10 \n",
"24 7.10 \n",
"25 7.10 \n",
"26 7.10 \n",
"27 7.10 \n",
"28 7.10 \n",
"29 7.10 \n",
".. ... \n",
"350 8.70 \n",
"351 8.70 \n",
"352 8.70 \n",
"353 8.70 \n",
"354 8.70 \n",
"355 8.70 \n",
"356 8.72 \n",
"357 8.72 \n",
"358 8.77 \n",
"359 8.77 \n",
"360 8.80 \n",
"361 8.80 \n",
"362 8.82 \n",
"363 8.89 \n",
"364 8.90 \n",
"365 8.90 \n",
"366 9.00 \n",
"367 9.00 \n",
"368 9.00 \n",
"369 9.00 \n",
"370 9.00 \n",
"371 9.00 \n",
"372 9.10 \n",
"373 9.10 \n",
"374 9.10 \n",
"375 9.20 \n",
"376 9.20 \n",
"377 9.22 \n",
"378 9.30 \n",
"379 9.40 \n",
"\n",
"[380 rows x 3 columns]"
]
},
"execution_count": 67,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"pharos_df"
]
},
{
"cell_type": "code",
"execution_count": 68,
"metadata": {},
"outputs": [],
"source": [
"cols = pharos_df.columns.tolist()\n",
"cols = cols[1:2] + cols[0:1] + cols[2:] "
]
},
{
"cell_type": "code",
"execution_count": 69,
"metadata": {},
"outputs": [
{
"data": {
"text/html": [
"<div>\n",
"<style scoped>\n",
" .dataframe tbody tr th:only-of-type {\n",
" vertical-align: middle;\n",
" }\n",
"\n",
" .dataframe tbody tr th {\n",
" vertical-align: top;\n",
" }\n",
"\n",
" .dataframe thead th {\n",
" text-align: right;\n",
" }\n",
"</style>\n",
"<table border=\"1\" class=\"dataframe\">\n",
" <thead>\n",
" <tr style=\"text-align: right;\">\n",
" <th></th>\n",
" <th>molecule_chembl_id</th>\n",
" <th>canonical_smiles</th>\n",
" <th>pchembl_value</th>\n",
" </tr>\n",
" </thead>\n",
" <tbody>\n",
" <tr>\n",
" <th>0</th>\n",
" <td>CHEMBL233262</td>\n",
" <td>CC(C)(CO)Nc1nc(SCc2occc2)nc3nc(N)sc13</td>\n",
" <td>7.00</td>\n",
" </tr>\n",
" <tr>\n",
" <th>1</th>\n",
" <td>CHEMBL3701190</td>\n",
" <td>CC(C)C(=O)c1cccc(NC2=C(NC(c3oc(C)cc3)C4(C)COC4...</td>\n",
" <td>7.00</td>\n",
" </tr>\n",
" <tr>\n",
" <th>2</th>\n",
" <td>CHEMBL2349184</td>\n",
" <td>CC(C)C[C@H](CO)Nc1nc(nc2NC(=O)Sc12)S(=O)(=O)Cc...</td>\n",
" <td>7.00</td>\n",
" </tr>\n",
" <tr>\n",
" <th>3</th>\n",
" <td>CHEMBL191413</td>\n",
" <td>CC(C)Cc1ccc(cc1)[C@@H](C)C(=O)NS(=O)(=O)C</td>\n",
" <td>7.00</td>\n",
" </tr>\n",
" <tr>\n",
" <th>4</th>\n",
" <td>CHEMBL3355242</td>\n",
" <td>CC(C)S(=O)(=O)c1c(O)c(NC2=NC(=O)C=C(N2)C(C)(C)...</td>\n",
" <td>7.00</td>\n",
" </tr>\n",
" <tr>\n",
" <th>5</th>\n",
" <td>CHEMBL207171</td>\n",
" <td>CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)n2c...</td>\n",
" <td>7.00</td>\n",
" </tr>\n",
" <tr>\n",
" <th>6</th>\n",
" <td>CHEMBL395340</td>\n",
" <td>CC[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc3nc(NC(C)C)sc13</td>\n",
" <td>7.00</td>\n",
" </tr>\n",
" <tr>\n",
" <th>7</th>\n",
" <td>CHEMBL3818827</td>\n",
" <td>CN1CCC[C@@H](CC1)S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3...</td>\n",
" <td>7.00</td>\n",
" </tr>\n",
" <tr>\n",
" <th>8</th>\n",
" <td>CHEMBL3701187</td>\n",
" <td>Cc1oc(cc1)C(NC2=C(Nc3cccc(C(=O)N4CCC[C@@H]4C(=...</td>\n",
" <td>7.00</td>\n",
" </tr>\n",
" <tr>\n",
" <th>9</th>\n",
" <td>CHEMBL430381</td>\n",
" <td>OCC(CO)Nc1nc(SCc2cccc(F)c2F)nc3nc(NC4CC4)sc13</td>\n",
" <td>7.00</td>\n",
" </tr>\n",
" <tr>\n",
" <th>10</th>\n",
" <td>CHEMBL3640034</td>\n",
" <td>CN(C)C(=O)c1scc(NC2=C(N[C@@H](c3oc(C)cc3)C4(C)...</td>\n",
" <td>7.02</td>\n",
" </tr>\n",
" <tr>\n",
" <th>11</th>\n",
" <td>CHEMBL404251</td>\n",
" <td>CCC(NC1=C(Nc2cccc(C(=O)N(C)C)c2O)C(=O)C1=O)c3o...</td>\n",
" <td>7.03</td>\n",
" </tr>\n",
" <tr>\n",
" <th>12</th>\n",
" <td>CHEMBL455431</td>\n",
" <td>CN(C)C(=O)c1cccc(Nc2nsnc2N[C@@H](c3oc(C)cc3)C(...</td>\n",
" <td>7.04</td>\n",
" </tr>\n",
" <tr>\n",
" <th>13</th>\n",
" <td>CHEMBL234186</td>\n",
" <td>Oc1cc(Cl)cc2c1NC(=NS2(=O)=O)Nc3ccccc3Cl</td>\n",
" <td>7.04</td>\n",
" </tr>\n",
" <tr>\n",
" <th>14</th>\n",
" <td>CHEMBL82566</td>\n",
" <td>Sc1nc(nn1Cc2cccc(Cl)c2)c3ccc(Cl)cc3Cl</td>\n",
" <td>7.04</td>\n",
" </tr>\n",
" <tr>\n",
" <th>15</th>\n",
" <td>CHEMBL207276</td>\n",
" <td>CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)n2c...</td>\n",
" <td>7.05</td>\n",
" </tr>\n",
" <tr>\n",
" <th>16</th>\n",
" <td>CHEMBL301424</td>\n",
" <td>[O-][n+]1cc(ccc1S(=O)(=O)c2ccccc2)C(=O)Nc3ccc(...</td>\n",
" <td>7.05</td>\n",
" </tr>\n",
" <tr>\n",
" <th>17</th>\n",
" <td>CHEMBL251890</td>\n",
" <td>CCC(NC1=C(Nc2cccc(C(=O)N(C)C)c2O)C(=O)C1=O)c3o...</td>\n",
" <td>7.06</td>\n",
" </tr>\n",
" <tr>\n",
" <th>18</th>\n",
" <td>CHEMBL257178</td>\n",
" <td>Fc1ccc(cc1)c2[nH]c3ccc(cc3c2CCCC(=O)NS(=O)(=O)...</td>\n",
" <td>7.06</td>\n",
" </tr>\n",
" <tr>\n",
" <th>19</th>\n",
" <td>CHEMBL382377</td>\n",
" <td>CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)n2c...</td>\n",
" <td>7.07</td>\n",
" </tr>\n",
" <tr>\n",
" <th>20</th>\n",
" <td>CHEMBL3609006</td>\n",
" <td>CN(Cc1ccc(cn1)B(O)O)c2ccc(cn2)C(=O)Nc3ccc(F)cc3</td>\n",
" <td>7.09</td>\n",
" </tr>\n",
" <tr>\n",
" <th>21</th>\n",
" <td>CHEMBL3639571</td>\n",
" <td>OC(=O)c1cc(on1)C(=O)CSc2ccc(cn2)C(=O)Nc3ccc(F)cc3</td>\n",
" <td>7.09</td>\n",
" </tr>\n",
" <tr>\n",
" <th>22</th>\n",
" <td>CHEMBL231924</td>\n",
" <td>Oc1cc(cc2c1NC(=NS2(=O)=O)Nc3ccccc3Cl)[N+](=O)[O-]</td>\n",
" <td>7.09</td>\n",
" </tr>\n",
" <tr>\n",
" <th>23</th>\n",
" <td>CHEMBL2349333</td>\n",
" <td>CC(C)C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc3nc(N)sc13</td>\n",
" <td>7.10</td>\n",
" </tr>\n",
" <tr>\n",
" <th>24</th>\n",
" <td>CHEMBL2349321</td>\n",
" <td>CC(C)C[C@H](CO)Nc1nc(SCc2ccccc2)nc3NC(=O)Sc13</td>\n",
" <td>7.10</td>\n",
" </tr>\n",
" <tr>\n",
" <th>25</th>\n",
" <td>CHEMBL462156</td>\n",
" <td>CC(C)c1coc(c1)[C@H](Nc2nsnc2Nc3cccc(C(=O)N(C)C...</td>\n",
" <td>7.10</td>\n",
" </tr>\n",
" <tr>\n",
" <th>26</th>\n",
" <td>CHEMBL389792</td>\n",
" <td>CC(CO)(CO)Nc1nc(SCc2cccc(F)c2F)nc3nc(N)sc13</td>\n",
" <td>7.10</td>\n",
" </tr>\n",
" <tr>\n",
" <th>27</th>\n",
" <td>CHEMBL3818277</td>\n",
" <td>CN1CC[C@@H](C1)S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3cc...</td>\n",
" <td>7.10</td>\n",
" </tr>\n",
" <tr>\n",
" <th>28</th>\n",
" <td>CHEMBL3426945</td>\n",
" <td>COc1ccc(B(O)O)c(CSc2ccc(cn2)C(=O)Nc3ccc(F)cc3)c1</td>\n",
" <td>7.10</td>\n",
" </tr>\n",
" <tr>\n",
" <th>29</th>\n",
" <td>CHEMBL3403830</td>\n",
" <td>C[C@H](CO)Nc1cc(NS(=O)(=O)C)nc(SCc2ccccc2)n1</td>\n",
" <td>7.10</td>\n",
" </tr>\n",
" <tr>\n",
" <th>...</th>\n",
" <td>...</td>\n",
" <td>...</td>\n",
" <td>...</td>\n",
" </tr>\n",
" <tr>\n",
" <th>350</th>\n",
" <td>CHEMBL211468</td>\n",
" <td>CN(C)C(=O)c1cccc(\\N=C/2\\C(\\C(=C2O)O)=N\\c3ccccc...</td>\n",
" <td>8.70</td>\n",
" </tr>\n",
" <tr>\n",
" <th>351</th>\n",
" <td>CHEMBL3819070</td>\n",
" <td>CN1CCC2(CC1)CC(C2)S(=O)(=O)c3c(Cl)ccc(NC(=O)Nc...</td>\n",
" <td>8.70</td>\n",
" </tr>\n",
" <tr>\n",
" <th>352</th>\n",
" <td>CHEMBL272105</td>\n",
" <td>COC(=O)C1=Nc2c(N[C@H](C)CO)nc(SCc3cccc(F)c3F)n...</td>\n",
" <td>8.70</td>\n",
" </tr>\n",
" <tr>\n",
" <th>353</th>\n",
" <td>CHEMBL271012</td>\n",
" <td>C[C@H](CO)Nc1nc(SCc2ccccc2F)nc3NC(=O)Sc13</td>\n",
" <td>8.70</td>\n",
" </tr>\n",
" <tr>\n",
" <th>354</th>\n",
" <td>CHEMBL3819292</td>\n",
" <td>NS(=O)(=O)c1c(Cl)ccc(NC(=O)Nc2cccc(Cl)c2Cl)c1O</td>\n",
" <td>8.70</td>\n",
" </tr>\n",
" <tr>\n",
" <th>355</th>\n",
" <td>CHEMBL3818269</td>\n",
" <td>Oc1c(NC(=O)Nc2cccc(Cl)c2Cl)ccc(Cl)c1S(=O)(=O)C...</td>\n",
" <td>8.70</td>\n",
" </tr>\n",
" <tr>\n",
" <th>356</th>\n",
" <td>CHEMBL404918</td>\n",
" <td>CC(C)[C@@H](NC1=C(Nc2cccc(C(=O)N(C)C)c2O)C(=O)...</td>\n",
" <td>8.72</td>\n",
" </tr>\n",
" <tr>\n",
" <th>357</th>\n",
" <td>CHEMBL254176</td>\n",
" <td>CC[C@@H](NC1=C(Nc2cccc(C(=O)N(C)C)c2O)C(=O)C1=...</td>\n",
" <td>8.72</td>\n",
" </tr>\n",
" <tr>\n",
" <th>358</th>\n",
" <td>CHEMBL254775</td>\n",
" <td>CC[C@@H](NC1=C(Nc2cccc(C(=O)N(C)C)c2O)C(=O)C1=...</td>\n",
" <td>8.77</td>\n",
" </tr>\n",
" <tr>\n",
" <th>359</th>\n",
" <td>CHEMBL404074</td>\n",
" <td>CC[C@@H](NC1=C(Nc2cccc(C(=O)N(C)C)c2O)C(=O)C1=...</td>\n",
" <td>8.77</td>\n",
" </tr>\n",
" <tr>\n",
" <th>360</th>\n",
" <td>CHEMBL3819603</td>\n",
" <td>CC(C)N1CCN(CC1)S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3cc...</td>\n",
" <td>8.80</td>\n",
" </tr>\n",
" <tr>\n",
" <th>361</th>\n",
" <td>CHEMBL3819521</td>\n",
" <td>CN1CCC(CC1)S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3cccc(C...</td>\n",
" <td>8.80</td>\n",
" </tr>\n",
" <tr>\n",
" <th>362</th>\n",
" <td>CHEMBL402965</td>\n",
" <td>COc1ccc(cc1F)[C@H](NC2=C(Nc3cccc(C(=O)N(C)C)c3...</td>\n",
" <td>8.82</td>\n",
" </tr>\n",
" <tr>\n",
" <th>363</th>\n",
" <td>CHEMBL246108</td>\n",
" <td>CC[C@@H](NC1=C(Nc2cccc(C(=O)N(C)C)c2O)C(=O)C1=...</td>\n",
" <td>8.89</td>\n",
" </tr>\n",
" <tr>\n",
" <th>364</th>\n",
" <td>CHEMBL3818331</td>\n",
" <td>CCN1CCC(CC1)S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3cccc(...</td>\n",
" <td>8.90</td>\n",
" </tr>\n",
" <tr>\n",
" <th>365</th>\n",
" <td>CHEMBL3818179</td>\n",
" <td>CN1CC[C@@H](C1)S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3cc...</td>\n",
" <td>8.90</td>\n",
" </tr>\n",
" <tr>\n",
" <th>366</th>\n",
" <td>CHEMBL254175</td>\n",
" <td>CC(C)[C@@H](NC1=C(Nc2cccc(C(=O)N(C)C)c2O)C(=O)...</td>\n",
" <td>9.00</td>\n",
" </tr>\n",
" <tr>\n",
" <th>367</th>\n",
" <td>CHEMBL3819382</td>\n",
" <td>CCN1CCN(CC1)S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3cccc(...</td>\n",
" <td>9.00</td>\n",
" </tr>\n",
" <tr>\n",
" <th>368</th>\n",
" <td>CHEMBL245699</td>\n",
" <td>CC[C@@H](NC1=C(Nc2cccc(C(=O)N(C)C)c2O)C(=O)C1=...</td>\n",
" <td>9.00</td>\n",
" </tr>\n",
" <tr>\n",
" <th>369</th>\n",
" <td>CHEMBL403225</td>\n",
" <td>C[C@H](CO)Nc1nc(SCc2cccc(Cl)c2F)nc3NC(=O)Sc13</td>\n",
" <td>9.00</td>\n",
" </tr>\n",
" <tr>\n",
" <th>370</th>\n",
" <td>CHEMBL256668</td>\n",
" <td>C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc3NC(=O)C=Nc13</td>\n",
" <td>9.00</td>\n",
" </tr>\n",
" <tr>\n",
" <th>371</th>\n",
" <td>CHEMBL446458</td>\n",
" <td>C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc3NC(=O)Sc13</td>\n",
" <td>9.00</td>\n",
" </tr>\n",
" <tr>\n",
" <th>372</th>\n",
" <td>CHEMBL246318</td>\n",
" <td>CCC(CC)c1coc(c1)[C@@H](CC)NC2=C(Nc3cccc(C(=O)N...</td>\n",
" <td>9.10</td>\n",
" </tr>\n",
" <tr>\n",
" <th>373</th>\n",
" <td>CHEMBL3819542</td>\n",
" <td>CN1CCN(CC1)S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3cccc(C...</td>\n",
" <td>9.10</td>\n",
" </tr>\n",
" <tr>\n",
" <th>374</th>\n",
" <td>CHEMBL3818917</td>\n",
" <td>CN1CCN(CC1)S(=O)(=O)c2c(O)c(NC(=O)Nc3cccc(F)c3...</td>\n",
" <td>9.10</td>\n",
" </tr>\n",
" <tr>\n",
" <th>375</th>\n",
" <td>CHEMBL3818216</td>\n",
" <td>CC(C)S(=O)(=O)c1c(Cl)ccc(NC(=O)Nc2cccc(Cl)c2Cl...</td>\n",
" <td>9.20</td>\n",
" </tr>\n",
" <tr>\n",
" <th>376</th>\n",
" <td>CHEMBL3818458</td>\n",
" <td>Oc1c(NC(=O)Nc2cccc(Cl)c2Cl)ccc(Cl)c1S(=O)(=O)N...</td>\n",
" <td>9.20</td>\n",
" </tr>\n",
" <tr>\n",
" <th>377</th>\n",
" <td>CHEMBL396573</td>\n",
" <td>CCC(C)c1coc(c1)[C@@H](CC)NC2=C(Nc3cccc(C(=O)N(...</td>\n",
" <td>9.22</td>\n",
" </tr>\n",
" <tr>\n",
" <th>378</th>\n",
" <td>CHEMBL3819295</td>\n",
" <td>CCS(=O)(=O)c1c(Cl)ccc(NC(=O)Nc2cccc(Cl)c2Cl)c1O</td>\n",
" <td>9.30</td>\n",
" </tr>\n",
" <tr>\n",
" <th>379</th>\n",
" <td>CHEMBL3819163</td>\n",
" <td>CN1CC2(CC(C2)S(=O)(=O)c3c(Cl)ccc(NC(=O)Nc4cccc...</td>\n",
" <td>9.40</td>\n",
" </tr>\n",
" </tbody>\n",
"</table>\n",
"<p>380 rows × 3 columns</p>\n",
"</div>"
],
"text/plain": [
" molecule_chembl_id canonical_smiles \\\n",
"0 CHEMBL233262 CC(C)(CO)Nc1nc(SCc2occc2)nc3nc(N)sc13 \n",
"1 CHEMBL3701190 CC(C)C(=O)c1cccc(NC2=C(NC(c3oc(C)cc3)C4(C)COC4... \n",
"2 CHEMBL2349184 CC(C)C[C@H](CO)Nc1nc(nc2NC(=O)Sc12)S(=O)(=O)Cc... \n",
"3 CHEMBL191413 CC(C)Cc1ccc(cc1)[C@@H](C)C(=O)NS(=O)(=O)C \n",
"4 CHEMBL3355242 CC(C)S(=O)(=O)c1c(O)c(NC2=NC(=O)C=C(N2)C(C)(C)... \n",
"5 CHEMBL207171 CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)n2c... \n",
"6 CHEMBL395340 CC[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc3nc(NC(C)C)sc13 \n",
"7 CHEMBL3818827 CN1CCC[C@@H](CC1)S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3... \n",
"8 CHEMBL3701187 Cc1oc(cc1)C(NC2=C(Nc3cccc(C(=O)N4CCC[C@@H]4C(=... \n",
"9 CHEMBL430381 OCC(CO)Nc1nc(SCc2cccc(F)c2F)nc3nc(NC4CC4)sc13 \n",
"10 CHEMBL3640034 CN(C)C(=O)c1scc(NC2=C(N[C@@H](c3oc(C)cc3)C4(C)... \n",
"11 CHEMBL404251 CCC(NC1=C(Nc2cccc(C(=O)N(C)C)c2O)C(=O)C1=O)c3o... \n",
"12 CHEMBL455431 CN(C)C(=O)c1cccc(Nc2nsnc2N[C@@H](c3oc(C)cc3)C(... \n",
"13 CHEMBL234186 Oc1cc(Cl)cc2c1NC(=NS2(=O)=O)Nc3ccccc3Cl \n",
"14 CHEMBL82566 Sc1nc(nn1Cc2cccc(Cl)c2)c3ccc(Cl)cc3Cl \n",
"15 CHEMBL207276 CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)n2c... \n",
"16 CHEMBL301424 [O-][n+]1cc(ccc1S(=O)(=O)c2ccccc2)C(=O)Nc3ccc(... \n",
"17 CHEMBL251890 CCC(NC1=C(Nc2cccc(C(=O)N(C)C)c2O)C(=O)C1=O)c3o... \n",
"18 CHEMBL257178 Fc1ccc(cc1)c2[nH]c3ccc(cc3c2CCCC(=O)NS(=O)(=O)... \n",
"19 CHEMBL382377 CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)n2c... \n",
"20 CHEMBL3609006 CN(Cc1ccc(cn1)B(O)O)c2ccc(cn2)C(=O)Nc3ccc(F)cc3 \n",
"21 CHEMBL3639571 OC(=O)c1cc(on1)C(=O)CSc2ccc(cn2)C(=O)Nc3ccc(F)cc3 \n",
"22 CHEMBL231924 Oc1cc(cc2c1NC(=NS2(=O)=O)Nc3ccccc3Cl)[N+](=O)[O-] \n",
"23 CHEMBL2349333 CC(C)C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc3nc(N)sc13 \n",
"24 CHEMBL2349321 CC(C)C[C@H](CO)Nc1nc(SCc2ccccc2)nc3NC(=O)Sc13 \n",
"25 CHEMBL462156 CC(C)c1coc(c1)[C@H](Nc2nsnc2Nc3cccc(C(=O)N(C)C... \n",
"26 CHEMBL389792 CC(CO)(CO)Nc1nc(SCc2cccc(F)c2F)nc3nc(N)sc13 \n",
"27 CHEMBL3818277 CN1CC[C@@H](C1)S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3cc... \n",
"28 CHEMBL3426945 COc1ccc(B(O)O)c(CSc2ccc(cn2)C(=O)Nc3ccc(F)cc3)c1 \n",
"29 CHEMBL3403830 C[C@H](CO)Nc1cc(NS(=O)(=O)C)nc(SCc2ccccc2)n1 \n",
".. ... ... \n",
"350 CHEMBL211468 CN(C)C(=O)c1cccc(\\N=C/2\\C(\\C(=C2O)O)=N\\c3ccccc... \n",
"351 CHEMBL3819070 CN1CCC2(CC1)CC(C2)S(=O)(=O)c3c(Cl)ccc(NC(=O)Nc... \n",
"352 CHEMBL272105 COC(=O)C1=Nc2c(N[C@H](C)CO)nc(SCc3cccc(F)c3F)n... \n",
"353 CHEMBL271012 C[C@H](CO)Nc1nc(SCc2ccccc2F)nc3NC(=O)Sc13 \n",
"354 CHEMBL3819292 NS(=O)(=O)c1c(Cl)ccc(NC(=O)Nc2cccc(Cl)c2Cl)c1O \n",
"355 CHEMBL3818269 Oc1c(NC(=O)Nc2cccc(Cl)c2Cl)ccc(Cl)c1S(=O)(=O)C... \n",
"356 CHEMBL404918 CC(C)[C@@H](NC1=C(Nc2cccc(C(=O)N(C)C)c2O)C(=O)... \n",
"357 CHEMBL254176 CC[C@@H](NC1=C(Nc2cccc(C(=O)N(C)C)c2O)C(=O)C1=... \n",
"358 CHEMBL254775 CC[C@@H](NC1=C(Nc2cccc(C(=O)N(C)C)c2O)C(=O)C1=... \n",
"359 CHEMBL404074 CC[C@@H](NC1=C(Nc2cccc(C(=O)N(C)C)c2O)C(=O)C1=... \n",
"360 CHEMBL3819603 CC(C)N1CCN(CC1)S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3cc... \n",
"361 CHEMBL3819521 CN1CCC(CC1)S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3cccc(C... \n",
"362 CHEMBL402965 COc1ccc(cc1F)[C@H](NC2=C(Nc3cccc(C(=O)N(C)C)c3... \n",
"363 CHEMBL246108 CC[C@@H](NC1=C(Nc2cccc(C(=O)N(C)C)c2O)C(=O)C1=... \n",
"364 CHEMBL3818331 CCN1CCC(CC1)S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3cccc(... \n",
"365 CHEMBL3818179 CN1CC[C@@H](C1)S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3cc... \n",
"366 CHEMBL254175 CC(C)[C@@H](NC1=C(Nc2cccc(C(=O)N(C)C)c2O)C(=O)... \n",
"367 CHEMBL3819382 CCN1CCN(CC1)S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3cccc(... \n",
"368 CHEMBL245699 CC[C@@H](NC1=C(Nc2cccc(C(=O)N(C)C)c2O)C(=O)C1=... \n",
"369 CHEMBL403225 C[C@H](CO)Nc1nc(SCc2cccc(Cl)c2F)nc3NC(=O)Sc13 \n",
"370 CHEMBL256668 C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc3NC(=O)C=Nc13 \n",
"371 CHEMBL446458 C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc3NC(=O)Sc13 \n",
"372 CHEMBL246318 CCC(CC)c1coc(c1)[C@@H](CC)NC2=C(Nc3cccc(C(=O)N... \n",
"373 CHEMBL3819542 CN1CCN(CC1)S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3cccc(C... \n",
"374 CHEMBL3818917 CN1CCN(CC1)S(=O)(=O)c2c(O)c(NC(=O)Nc3cccc(F)c3... \n",
"375 CHEMBL3818216 CC(C)S(=O)(=O)c1c(Cl)ccc(NC(=O)Nc2cccc(Cl)c2Cl... \n",
"376 CHEMBL3818458 Oc1c(NC(=O)Nc2cccc(Cl)c2Cl)ccc(Cl)c1S(=O)(=O)N... \n",
"377 CHEMBL396573 CCC(C)c1coc(c1)[C@@H](CC)NC2=C(Nc3cccc(C(=O)N(... \n",
"378 CHEMBL3819295 CCS(=O)(=O)c1c(Cl)ccc(NC(=O)Nc2cccc(Cl)c2Cl)c1O \n",
"379 CHEMBL3819163 CN1CC2(CC(C2)S(=O)(=O)c3c(Cl)ccc(NC(=O)Nc4cccc... \n",
"\n",
" pchembl_value \n",
"0 7.00 \n",
"1 7.00 \n",
"2 7.00 \n",
"3 7.00 \n",
"4 7.00 \n",
"5 7.00 \n",
"6 7.00 \n",
"7 7.00 \n",
"8 7.00 \n",
"9 7.00 \n",
"10 7.02 \n",
"11 7.03 \n",
"12 7.04 \n",
"13 7.04 \n",
"14 7.04 \n",
"15 7.05 \n",
"16 7.05 \n",
"17 7.06 \n",
"18 7.06 \n",
"19 7.07 \n",
"20 7.09 \n",
"21 7.09 \n",
"22 7.09 \n",
"23 7.10 \n",
"24 7.10 \n",
"25 7.10 \n",
"26 7.10 \n",
"27 7.10 \n",
"28 7.10 \n",
"29 7.10 \n",
".. ... \n",
"350 8.70 \n",
"351 8.70 \n",
"352 8.70 \n",
"353 8.70 \n",
"354 8.70 \n",
"355 8.70 \n",
"356 8.72 \n",
"357 8.72 \n",
"358 8.77 \n",
"359 8.77 \n",
"360 8.80 \n",
"361 8.80 \n",
"362 8.82 \n",
"363 8.89 \n",
"364 8.90 \n",
"365 8.90 \n",
"366 9.00 \n",
"367 9.00 \n",
"368 9.00 \n",
"369 9.00 \n",
"370 9.00 \n",
"371 9.00 \n",
"372 9.10 \n",
"373 9.10 \n",
"374 9.10 \n",
"375 9.20 \n",
"376 9.20 \n",
"377 9.22 \n",
"378 9.30 \n",
"379 9.40 \n",
"\n",
"[380 rows x 3 columns]"
]
},
"execution_count": 69,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"pharos_df = pharos_df[cols]\n",
"pharos_df.columns = columns\n",
"pharos_df"
]
},
{
"cell_type": "code",
"execution_count": 70,
"metadata": {},
"outputs": [
{
"data": {
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" .dataframe tbody tr th {\n",
" vertical-align: top;\n",
" }\n",
"\n",
" .dataframe thead th {\n",
" text-align: right;\n",
" }\n",
"</style>\n",
"<table border=\"1\" class=\"dataframe\">\n",
" <thead>\n",
" <tr style=\"text-align: right;\">\n",
" <th></th>\n",
" <th>molecule_chembl_id</th>\n",
" <th>canonical_smiles</th>\n",
" <th>pchembl_value</th>\n",
" </tr>\n",
" </thead>\n",
" <tbody>\n",
" <tr>\n",
" <th>0</th>\n",
" <td>CHEMBL233262</td>\n",
" <td>CC(C)(CO)Nc1nc(SCc2occc2)nc3nc(N)sc13</td>\n",
" <td>7.00</td>\n",
" </tr>\n",
" <tr>\n",
" <th>1</th>\n",
" <td>CHEMBL3701190</td>\n",
" <td>CC(C)C(=O)c1cccc(NC2=C(NC(c3oc(C)cc3)C4(C)COC4...</td>\n",
" <td>7.00</td>\n",
" </tr>\n",
" <tr>\n",
" <th>2</th>\n",
" <td>CHEMBL2349184</td>\n",
" <td>CC(C)C[C@H](CO)Nc1nc(nc2NC(=O)Sc12)S(=O)(=O)Cc...</td>\n",
" <td>7.00</td>\n",
" </tr>\n",
" <tr>\n",
" <th>3</th>\n",
" <td>CHEMBL191413</td>\n",
" <td>CC(C)Cc1ccc(cc1)[C@@H](C)C(=O)NS(=O)(=O)C</td>\n",
" <td>7.00</td>\n",
" </tr>\n",
" <tr>\n",
" <th>4</th>\n",
" <td>CHEMBL3355242</td>\n",
" <td>CC(C)S(=O)(=O)c1c(O)c(NC2=NC(=O)C=C(N2)C(C)(C)...</td>\n",
" <td>7.00</td>\n",
" </tr>\n",
" <tr>\n",
" <th>5</th>\n",
" <td>CHEMBL207171</td>\n",
" <td>CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)n2c...</td>\n",
" <td>7.00</td>\n",
" </tr>\n",
" <tr>\n",
" <th>6</th>\n",
" <td>CHEMBL395340</td>\n",
" <td>CC[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc3nc(NC(C)C)sc13</td>\n",
" <td>7.00</td>\n",
" </tr>\n",
" <tr>\n",
" <th>7</th>\n",
" <td>CHEMBL3818827</td>\n",
" <td>CN1CCC[C@@H](CC1)S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3...</td>\n",
" <td>7.00</td>\n",
" </tr>\n",
" <tr>\n",
" <th>8</th>\n",
" <td>CHEMBL3701187</td>\n",
" <td>Cc1oc(cc1)C(NC2=C(Nc3cccc(C(=O)N4CCC[C@@H]4C(=...</td>\n",
" <td>7.00</td>\n",
" </tr>\n",
" <tr>\n",
" <th>9</th>\n",
" <td>CHEMBL430381</td>\n",
" <td>OCC(CO)Nc1nc(SCc2cccc(F)c2F)nc3nc(NC4CC4)sc13</td>\n",
" <td>7.00</td>\n",
" </tr>\n",
" <tr>\n",
" <th>10</th>\n",
" <td>CHEMBL3640034</td>\n",
" <td>CN(C)C(=O)c1scc(NC2=C(N[C@@H](c3oc(C)cc3)C4(C)...</td>\n",
" <td>7.02</td>\n",
" </tr>\n",
" <tr>\n",
" <th>11</th>\n",
" <td>CHEMBL404251</td>\n",
" <td>CCC(NC1=C(Nc2cccc(C(=O)N(C)C)c2O)C(=O)C1=O)c3o...</td>\n",
" <td>7.03</td>\n",
" </tr>\n",
" <tr>\n",
" <th>12</th>\n",
" <td>CHEMBL455431</td>\n",
" <td>CN(C)C(=O)c1cccc(Nc2nsnc2N[C@@H](c3oc(C)cc3)C(...</td>\n",
" <td>7.04</td>\n",
" </tr>\n",
" <tr>\n",
" <th>13</th>\n",
" <td>CHEMBL234186</td>\n",
" <td>Oc1cc(Cl)cc2c1NC(=NS2(=O)=O)Nc3ccccc3Cl</td>\n",
" <td>7.04</td>\n",
" </tr>\n",
" <tr>\n",
" <th>14</th>\n",
" <td>CHEMBL82566</td>\n",
" <td>Sc1nc(nn1Cc2cccc(Cl)c2)c3ccc(Cl)cc3Cl</td>\n",
" <td>7.04</td>\n",
" </tr>\n",
" <tr>\n",
" <th>15</th>\n",
" <td>CHEMBL207276</td>\n",
" <td>CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)n2c...</td>\n",
" <td>7.05</td>\n",
" </tr>\n",
" <tr>\n",
" <th>16</th>\n",
" <td>CHEMBL301424</td>\n",
" <td>[O-][n+]1cc(ccc1S(=O)(=O)c2ccccc2)C(=O)Nc3ccc(...</td>\n",
" <td>7.05</td>\n",
" </tr>\n",
" <tr>\n",
" <th>17</th>\n",
" <td>CHEMBL251890</td>\n",
" <td>CCC(NC1=C(Nc2cccc(C(=O)N(C)C)c2O)C(=O)C1=O)c3o...</td>\n",
" <td>7.06</td>\n",
" </tr>\n",
" <tr>\n",
" <th>18</th>\n",
" <td>CHEMBL257178</td>\n",
" <td>Fc1ccc(cc1)c2[nH]c3ccc(cc3c2CCCC(=O)NS(=O)(=O)...</td>\n",
" <td>7.06</td>\n",
" </tr>\n",
" <tr>\n",
" <th>19</th>\n",
" <td>CHEMBL382377</td>\n",
" <td>CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)n2c...</td>\n",
" <td>7.07</td>\n",
" </tr>\n",
" <tr>\n",
" <th>20</th>\n",
" <td>CHEMBL3609006</td>\n",
" <td>CN(Cc1ccc(cn1)B(O)O)c2ccc(cn2)C(=O)Nc3ccc(F)cc3</td>\n",
" <td>7.09</td>\n",
" </tr>\n",
" <tr>\n",
" <th>21</th>\n",
" <td>CHEMBL3639571</td>\n",
" <td>OC(=O)c1cc(on1)C(=O)CSc2ccc(cn2)C(=O)Nc3ccc(F)cc3</td>\n",
" <td>7.09</td>\n",
" </tr>\n",
" <tr>\n",
" <th>22</th>\n",
" <td>CHEMBL231924</td>\n",
" <td>Oc1cc(cc2c1NC(=NS2(=O)=O)Nc3ccccc3Cl)[N+](=O)[O-]</td>\n",
" <td>7.09</td>\n",
" </tr>\n",
" <tr>\n",
" <th>23</th>\n",
" <td>CHEMBL2349333</td>\n",
" <td>CC(C)C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc3nc(N)sc13</td>\n",
" <td>7.10</td>\n",
" </tr>\n",
" <tr>\n",
" <th>24</th>\n",
" <td>CHEMBL2349321</td>\n",
" <td>CC(C)C[C@H](CO)Nc1nc(SCc2ccccc2)nc3NC(=O)Sc13</td>\n",
" <td>7.10</td>\n",
" </tr>\n",
" <tr>\n",
" <th>25</th>\n",
" <td>CHEMBL462156</td>\n",
" <td>CC(C)c1coc(c1)[C@H](Nc2nsnc2Nc3cccc(C(=O)N(C)C...</td>\n",
" <td>7.10</td>\n",
" </tr>\n",
" <tr>\n",
" <th>26</th>\n",
" <td>CHEMBL389792</td>\n",
" <td>CC(CO)(CO)Nc1nc(SCc2cccc(F)c2F)nc3nc(N)sc13</td>\n",
" <td>7.10</td>\n",
" </tr>\n",
" <tr>\n",
" <th>27</th>\n",
" <td>CHEMBL3818277</td>\n",
" <td>CN1CC[C@@H](C1)S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3cc...</td>\n",
" <td>7.10</td>\n",
" </tr>\n",
" <tr>\n",
" <th>28</th>\n",
" <td>CHEMBL3426945</td>\n",
" <td>COc1ccc(B(O)O)c(CSc2ccc(cn2)C(=O)Nc3ccc(F)cc3)c1</td>\n",
" <td>7.10</td>\n",
" </tr>\n",
" <tr>\n",
" <th>29</th>\n",
" <td>CHEMBL3403830</td>\n",
" <td>C[C@H](CO)Nc1cc(NS(=O)(=O)C)nc(SCc2ccccc2)n1</td>\n",
" <td>7.10</td>\n",
" </tr>\n",
" <tr>\n",
" <th>...</th>\n",
" <td>...</td>\n",
" <td>...</td>\n",
" <td>...</td>\n",
" </tr>\n",
" <tr>\n",
" <th>2907</th>\n",
" <td>CHEMBL3658342</td>\n",
" <td>Fc1ccc(NC(=O)c2ccc(OCc3ccccc3)nc2)nc1</td>\n",
" <td>5.51</td>\n",
" </tr>\n",
" <tr>\n",
" <th>2908</th>\n",
" <td>CHEMBL3658343</td>\n",
" <td>OB(O)c1ccccc1CSc2ncc(cc2Cl)C(=O)Nc3ccc(F)cn3</td>\n",
" <td>6.78</td>\n",
" </tr>\n",
" <tr>\n",
" <th>2911</th>\n",
" <td>CHEMBL3658346</td>\n",
" <td>Oc1ccccc1C[S+]([O-])c2ccc(cn2)C(=O)Nc3ccc(F)cn3</td>\n",
" <td>5.14</td>\n",
" </tr>\n",
" <tr>\n",
" <th>2912</th>\n",
" <td>CHEMBL3658347</td>\n",
" <td>Oc1ccccc1CS(=O)(=O)c2ccc(cn2)C(=O)Nc3ccc(F)cn3</td>\n",
" <td>4.99</td>\n",
" </tr>\n",
" <tr>\n",
" <th>2913</th>\n",
" <td>CHEMBL3658348</td>\n",
" <td>Oc1ccc(OC(F)(F)F)cc1C[S+]([O-])c2ccc(cn2)C(=O)...</td>\n",
" <td>5.91</td>\n",
" </tr>\n",
" <tr>\n",
" <th>2914</th>\n",
" <td>CHEMBL3658349</td>\n",
" <td>Oc1ccc(OC(F)(F)F)cc1CS(=O)(=O)c2ccc(cn2)C(=O)N...</td>\n",
" <td>5.92</td>\n",
" </tr>\n",
" <tr>\n",
" <th>2917</th>\n",
" <td>CHEMBL3704574</td>\n",
" <td>CN(C)C(=O)c1cccc(NC2=C(N[C@H](c3oc(C)cc3)C4(C)...</td>\n",
" <td>6.14</td>\n",
" </tr>\n",
" <tr>\n",
" <th>2918</th>\n",
" <td>CHEMBL3701194</td>\n",
" <td>Cc1oc(cc1)C(NC2=C(Nc3cccnc3O)C(=O)C2=O)C4(C)COC4</td>\n",
" <td>6.48</td>\n",
" </tr>\n",
" <tr>\n",
" <th>2919</th>\n",
" <td>CHEMBL3704568</td>\n",
" <td>Cc1oc(cc1)C(NC2=C(Nc3cccc(C#N)c3O)C(=O)C2=O)C4...</td>\n",
" <td>6.51</td>\n",
" </tr>\n",
" <tr>\n",
" <th>2920</th>\n",
" <td>CHEMBL3701195</td>\n",
" <td>CN(C)S(=O)(=O)c1cccc(NC2=C(NC(c3oc(C)cc3)C4(C)...</td>\n",
" <td>6.59</td>\n",
" </tr>\n",
" <tr>\n",
" <th>2921</th>\n",
" <td>CHEMBL3704555</td>\n",
" <td>CN(C)C(=O)c1cccc(NC2=C(NC(c3oc(C)c(C)c3)C4(C)C...</td>\n",
" <td>6.61</td>\n",
" </tr>\n",
" <tr>\n",
" <th>2922</th>\n",
" <td>CHEMBL3701191</td>\n",
" <td>Cc1oc(cc1)C(NC2=C(Nc3cccc(C(=O)N4CCCC4)c3O)C(=...</td>\n",
" <td>6.58</td>\n",
" </tr>\n",
" <tr>\n",
" <th>2923</th>\n",
" <td>CHEMBL3704566</td>\n",
" <td>COc1ccc(NC2=C(NC(c3oc(C)cc3)C4(C)COC4)C(=O)C2=...</td>\n",
" <td>5.99</td>\n",
" </tr>\n",
" <tr>\n",
" <th>2924</th>\n",
" <td>CHEMBL3704560</td>\n",
" <td>COC(=O)C1CCCN1C(=O)c2cccc(NC3=C(NC(c4oc(C)cc4)...</td>\n",
" <td>6.02</td>\n",
" </tr>\n",
" <tr>\n",
" <th>2925</th>\n",
" <td>CHEMBL3701185</td>\n",
" <td>Cc1oc(cc1)C(NC2=C(Nc3cccc(C(=O)N4CC[C@@H](O)C4...</td>\n",
" <td>6.47</td>\n",
" </tr>\n",
" <tr>\n",
" <th>2926</th>\n",
" <td>CHEMBL3701186</td>\n",
" <td>Cc1oc(cc1)C(NC2=C(Nc3cccc(C(=O)N4CC[C@H](O)C4)...</td>\n",
" <td>5.96</td>\n",
" </tr>\n",
" <tr>\n",
" <th>2927</th>\n",
" <td>CHEMBL3704558</td>\n",
" <td>CN(C)C(=O)c1cccc(NC2=C(NC(c3ccc4OCOc4c3)C5(C)C...</td>\n",
" <td>6.46</td>\n",
" </tr>\n",
" <tr>\n",
" <th>2928</th>\n",
" <td>CHEMBL3704559</td>\n",
" <td>Cc1oc(cc1)C(NC2=C(Nc3cccc(c3)C(=O)N4CCC(O)C4)C...</td>\n",
" <td>6.15</td>\n",
" </tr>\n",
" <tr>\n",
" <th>2933</th>\n",
" <td>CHEMBL3701184</td>\n",
" <td>CCC1(COC1)C(NC2=C(Nc3cccc(C(=O)N(C)C)c3O)C(=O)...</td>\n",
" <td>6.98</td>\n",
" </tr>\n",
" <tr>\n",
" <th>2934</th>\n",
" <td>CHEMBL3701183</td>\n",
" <td>CN(C)C(=O)c1cccc(NC2=C(NC(c3oc(C)cc3)C4(CF)COC...</td>\n",
" <td>6.57</td>\n",
" </tr>\n",
" <tr>\n",
" <th>2936</th>\n",
" <td>CHEMBL3704562</td>\n",
" <td>CN(C)C(=O)c1cccc(NC2=C(NC(c3ccc(C)s3)C4(C)COC4...</td>\n",
" <td>6.84</td>\n",
" </tr>\n",
" <tr>\n",
" <th>2937</th>\n",
" <td>CHEMBL3704572</td>\n",
" <td>CN(C)C(=O)c1c(Cl)ccc(NC2=C(N[C@@H](c3oc(C)cc3)...</td>\n",
" <td>6.43</td>\n",
" </tr>\n",
" <tr>\n",
" <th>2938</th>\n",
" <td>CHEMBL3704567</td>\n",
" <td>Cc1oc(cc1)C(NC2=C(Nc3ccc(Cl)nc3O)C(=O)C2=O)C4(...</td>\n",
" <td>6.30</td>\n",
" </tr>\n",
" <tr>\n",
" <th>2940</th>\n",
" <td>CHEMBL3704563</td>\n",
" <td>CN(C)C(=O)c1cccc(NC2=C(NC(c3occc3)C4(C)COC4)C(...</td>\n",
" <td>6.70</td>\n",
" </tr>\n",
" <tr>\n",
" <th>2941</th>\n",
" <td>CHEMBL3701193</td>\n",
" <td>CN1C=CC=C(NC2=C(NC(c3oc(C)cc3)C4(C)COC4)C(=O)C...</td>\n",
" <td>6.41</td>\n",
" </tr>\n",
" <tr>\n",
" <th>2942</th>\n",
" <td>CHEMBL3704557</td>\n",
" <td>COc1ccc(cc1)C(NC2=C(Nc3cccc(C(=O)N(C)C)c3O)C(=...</td>\n",
" <td>6.36</td>\n",
" </tr>\n",
" <tr>\n",
" <th>2945</th>\n",
" <td>CHEMBL3704556</td>\n",
" <td>COc1cccc(c1)C(NC2=C(Nc3cccc(C(=O)N(C)C)c3O)C(=...</td>\n",
" <td>6.32</td>\n",
" </tr>\n",
" <tr>\n",
" <th>2947</th>\n",
" <td>CHEMBL3704561</td>\n",
" <td>CN(C)C(=O)c1cccc(NC2=C(NC(c3cccs3)C4(C)COC4)C(...</td>\n",
" <td>6.98</td>\n",
" </tr>\n",
" <tr>\n",
" <th>2949</th>\n",
" <td>CHEMBL3701192</td>\n",
" <td>Cc1oc(cc1)C(NC2=C(Nc3cccc(C(=O)N4CCOCC4)c3O)C(...</td>\n",
" <td>6.20</td>\n",
" </tr>\n",
" <tr>\n",
" <th>2951</th>\n",
" <td>CHEMBL3701189</td>\n",
" <td>CC(O)c1cccc(NC2=C(NC(c3oc(C)cc3)C4(C)COC4)C(=O...</td>\n",
" <td>6.26</td>\n",
" </tr>\n",
" </tbody>\n",
"</table>\n",
"<p>757 rows × 3 columns</p>\n",
"</div>"
],
"text/plain": [
" molecule_chembl_id canonical_smiles \\\n",
"0 CHEMBL233262 CC(C)(CO)Nc1nc(SCc2occc2)nc3nc(N)sc13 \n",
"1 CHEMBL3701190 CC(C)C(=O)c1cccc(NC2=C(NC(c3oc(C)cc3)C4(C)COC4... \n",
"2 CHEMBL2349184 CC(C)C[C@H](CO)Nc1nc(nc2NC(=O)Sc12)S(=O)(=O)Cc... \n",
"3 CHEMBL191413 CC(C)Cc1ccc(cc1)[C@@H](C)C(=O)NS(=O)(=O)C \n",
"4 CHEMBL3355242 CC(C)S(=O)(=O)c1c(O)c(NC2=NC(=O)C=C(N2)C(C)(C)... \n",
"5 CHEMBL207171 CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)n2c... \n",
"6 CHEMBL395340 CC[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc3nc(NC(C)C)sc13 \n",
"7 CHEMBL3818827 CN1CCC[C@@H](CC1)S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3... \n",
"8 CHEMBL3701187 Cc1oc(cc1)C(NC2=C(Nc3cccc(C(=O)N4CCC[C@@H]4C(=... \n",
"9 CHEMBL430381 OCC(CO)Nc1nc(SCc2cccc(F)c2F)nc3nc(NC4CC4)sc13 \n",
"10 CHEMBL3640034 CN(C)C(=O)c1scc(NC2=C(N[C@@H](c3oc(C)cc3)C4(C)... \n",
"11 CHEMBL404251 CCC(NC1=C(Nc2cccc(C(=O)N(C)C)c2O)C(=O)C1=O)c3o... \n",
"12 CHEMBL455431 CN(C)C(=O)c1cccc(Nc2nsnc2N[C@@H](c3oc(C)cc3)C(... \n",
"13 CHEMBL234186 Oc1cc(Cl)cc2c1NC(=NS2(=O)=O)Nc3ccccc3Cl \n",
"14 CHEMBL82566 Sc1nc(nn1Cc2cccc(Cl)c2)c3ccc(Cl)cc3Cl \n",
"15 CHEMBL207276 CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)n2c... \n",
"16 CHEMBL301424 [O-][n+]1cc(ccc1S(=O)(=O)c2ccccc2)C(=O)Nc3ccc(... \n",
"17 CHEMBL251890 CCC(NC1=C(Nc2cccc(C(=O)N(C)C)c2O)C(=O)C1=O)c3o... \n",
"18 CHEMBL257178 Fc1ccc(cc1)c2[nH]c3ccc(cc3c2CCCC(=O)NS(=O)(=O)... \n",
"19 CHEMBL382377 CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)n2c... \n",
"20 CHEMBL3609006 CN(Cc1ccc(cn1)B(O)O)c2ccc(cn2)C(=O)Nc3ccc(F)cc3 \n",
"21 CHEMBL3639571 OC(=O)c1cc(on1)C(=O)CSc2ccc(cn2)C(=O)Nc3ccc(F)cc3 \n",
"22 CHEMBL231924 Oc1cc(cc2c1NC(=NS2(=O)=O)Nc3ccccc3Cl)[N+](=O)[O-] \n",
"23 CHEMBL2349333 CC(C)C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc3nc(N)sc13 \n",
"24 CHEMBL2349321 CC(C)C[C@H](CO)Nc1nc(SCc2ccccc2)nc3NC(=O)Sc13 \n",
"25 CHEMBL462156 CC(C)c1coc(c1)[C@H](Nc2nsnc2Nc3cccc(C(=O)N(C)C... \n",
"26 CHEMBL389792 CC(CO)(CO)Nc1nc(SCc2cccc(F)c2F)nc3nc(N)sc13 \n",
"27 CHEMBL3818277 CN1CC[C@@H](C1)S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3cc... \n",
"28 CHEMBL3426945 COc1ccc(B(O)O)c(CSc2ccc(cn2)C(=O)Nc3ccc(F)cc3)c1 \n",
"29 CHEMBL3403830 C[C@H](CO)Nc1cc(NS(=O)(=O)C)nc(SCc2ccccc2)n1 \n",
"... ... ... \n",
"2907 CHEMBL3658342 Fc1ccc(NC(=O)c2ccc(OCc3ccccc3)nc2)nc1 \n",
"2908 CHEMBL3658343 OB(O)c1ccccc1CSc2ncc(cc2Cl)C(=O)Nc3ccc(F)cn3 \n",
"2911 CHEMBL3658346 Oc1ccccc1C[S+]([O-])c2ccc(cn2)C(=O)Nc3ccc(F)cn3 \n",
"2912 CHEMBL3658347 Oc1ccccc1CS(=O)(=O)c2ccc(cn2)C(=O)Nc3ccc(F)cn3 \n",
"2913 CHEMBL3658348 Oc1ccc(OC(F)(F)F)cc1C[S+]([O-])c2ccc(cn2)C(=O)... \n",
"2914 CHEMBL3658349 Oc1ccc(OC(F)(F)F)cc1CS(=O)(=O)c2ccc(cn2)C(=O)N... \n",
"2917 CHEMBL3704574 CN(C)C(=O)c1cccc(NC2=C(N[C@H](c3oc(C)cc3)C4(C)... \n",
"2918 CHEMBL3701194 Cc1oc(cc1)C(NC2=C(Nc3cccnc3O)C(=O)C2=O)C4(C)COC4 \n",
"2919 CHEMBL3704568 Cc1oc(cc1)C(NC2=C(Nc3cccc(C#N)c3O)C(=O)C2=O)C4... \n",
"2920 CHEMBL3701195 CN(C)S(=O)(=O)c1cccc(NC2=C(NC(c3oc(C)cc3)C4(C)... \n",
"2921 CHEMBL3704555 CN(C)C(=O)c1cccc(NC2=C(NC(c3oc(C)c(C)c3)C4(C)C... \n",
"2922 CHEMBL3701191 Cc1oc(cc1)C(NC2=C(Nc3cccc(C(=O)N4CCCC4)c3O)C(=... \n",
"2923 CHEMBL3704566 COc1ccc(NC2=C(NC(c3oc(C)cc3)C4(C)COC4)C(=O)C2=... \n",
"2924 CHEMBL3704560 COC(=O)C1CCCN1C(=O)c2cccc(NC3=C(NC(c4oc(C)cc4)... \n",
"2925 CHEMBL3701185 Cc1oc(cc1)C(NC2=C(Nc3cccc(C(=O)N4CC[C@@H](O)C4... \n",
"2926 CHEMBL3701186 Cc1oc(cc1)C(NC2=C(Nc3cccc(C(=O)N4CC[C@H](O)C4)... \n",
"2927 CHEMBL3704558 CN(C)C(=O)c1cccc(NC2=C(NC(c3ccc4OCOc4c3)C5(C)C... \n",
"2928 CHEMBL3704559 Cc1oc(cc1)C(NC2=C(Nc3cccc(c3)C(=O)N4CCC(O)C4)C... \n",
"2933 CHEMBL3701184 CCC1(COC1)C(NC2=C(Nc3cccc(C(=O)N(C)C)c3O)C(=O)... \n",
"2934 CHEMBL3701183 CN(C)C(=O)c1cccc(NC2=C(NC(c3oc(C)cc3)C4(CF)COC... \n",
"2936 CHEMBL3704562 CN(C)C(=O)c1cccc(NC2=C(NC(c3ccc(C)s3)C4(C)COC4... \n",
"2937 CHEMBL3704572 CN(C)C(=O)c1c(Cl)ccc(NC2=C(N[C@@H](c3oc(C)cc3)... \n",
"2938 CHEMBL3704567 Cc1oc(cc1)C(NC2=C(Nc3ccc(Cl)nc3O)C(=O)C2=O)C4(... \n",
"2940 CHEMBL3704563 CN(C)C(=O)c1cccc(NC2=C(NC(c3occc3)C4(C)COC4)C(... \n",
"2941 CHEMBL3701193 CN1C=CC=C(NC2=C(NC(c3oc(C)cc3)C4(C)COC4)C(=O)C... \n",
"2942 CHEMBL3704557 COc1ccc(cc1)C(NC2=C(Nc3cccc(C(=O)N(C)C)c3O)C(=... \n",
"2945 CHEMBL3704556 COc1cccc(c1)C(NC2=C(Nc3cccc(C(=O)N(C)C)c3O)C(=... \n",
"2947 CHEMBL3704561 CN(C)C(=O)c1cccc(NC2=C(NC(c3cccs3)C4(C)COC4)C(... \n",
"2949 CHEMBL3701192 Cc1oc(cc1)C(NC2=C(Nc3cccc(C(=O)N4CCOCC4)c3O)C(... \n",
"2951 CHEMBL3701189 CC(O)c1cccc(NC2=C(NC(c3oc(C)cc3)C4(C)COC4)C(=O... \n",
"\n",
" pchembl_value \n",
"0 7.00 \n",
"1 7.00 \n",
"2 7.00 \n",
"3 7.00 \n",
"4 7.00 \n",
"5 7.00 \n",
"6 7.00 \n",
"7 7.00 \n",
"8 7.00 \n",
"9 7.00 \n",
"10 7.02 \n",
"11 7.03 \n",
"12 7.04 \n",
"13 7.04 \n",
"14 7.04 \n",
"15 7.05 \n",
"16 7.05 \n",
"17 7.06 \n",
"18 7.06 \n",
"19 7.07 \n",
"20 7.09 \n",
"21 7.09 \n",
"22 7.09 \n",
"23 7.10 \n",
"24 7.10 \n",
"25 7.10 \n",
"26 7.10 \n",
"27 7.10 \n",
"28 7.10 \n",
"29 7.10 \n",
"... ... \n",
"2907 5.51 \n",
"2908 6.78 \n",
"2911 5.14 \n",
"2912 4.99 \n",
"2913 5.91 \n",
"2914 5.92 \n",
"2917 6.14 \n",
"2918 6.48 \n",
"2919 6.51 \n",
"2920 6.59 \n",
"2921 6.61 \n",
"2922 6.58 \n",
"2923 5.99 \n",
"2924 6.02 \n",
"2925 6.47 \n",
"2926 5.96 \n",
"2927 6.46 \n",
"2928 6.15 \n",
"2933 6.98 \n",
"2934 6.57 \n",
"2936 6.84 \n",
"2937 6.43 \n",
"2938 6.30 \n",
"2940 6.70 \n",
"2941 6.41 \n",
"2942 6.36 \n",
"2945 6.32 \n",
"2947 6.98 \n",
"2949 6.20 \n",
"2951 6.26 \n",
"\n",
"[757 rows x 3 columns]"
]
},
"execution_count": 70,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"pharos_df.append(compounds)"
]
},
{
"cell_type": "code",
"execution_count": null,
"metadata": {},
"outputs": [],
"source": []
}
],
"metadata": {
"kernelspec": {
"display_name": "Python 3",
"language": "python",
"name": "python3"
},
"language_info": {
"codemirror_mode": {
"name": "ipython",
"version": 3
},
"file_extension": ".py",
"mimetype": "text/x-python",
"name": "python",
"nbconvert_exporter": "python",
"pygments_lexer": "ipython3",
"version": "3.6.3"
}
},
"nbformat": 4,
"nbformat_minor": 2
}
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