In [1]:
# aim: to retrieve compounds from chembl tested against a target
# starting point: UNIPROT ID of target (from e.g. www.rcsb.org)
In [2]:
# some general settngs
import json
import warnings
import logging
In [3]:
# loading chembl package, creating chembl client
import chembl_webresource_client
from chembl_webresource_client import *
from chembl_webresource_client.settings import Settings
from chembl_webresource_client.new_client import new_client as chembl
In [4]:
chembl.target.set_format('json')
In [5]:
# step 1: finding CHEMBL id of target
# we poke a bit around in the data structure
print(dir(chembl))
print(chembl.drug[0])
print(chembl.drug[0]['molecule_synonyms'][1]['molecule_synonym'])
print(chembl.drug[0]['molecule_chembl_id'])
#print(chembl.target)
#print(chembl.target[0]['target_components'][0]['accession'] )

['__class__', '__delattr__', '__dict__', '__dir__', '__doc__', '__eq__', '__format__', '__ge__', '__getattribute__', '__gt__', '__hash__', '__init__', '__init_subclass__', '__le__', '__lt__', '__module__', '__ne__', '__new__', '__reduce__', '__reduce_ex__', '__repr__', '__setattr__', '__sizeof__', '__str__', '__subclasshook__', '__weakref__', 'activity', 'assay', 'atc_class', 'binding_site', 'biotherapeutic', 'cell_line', 'chembl_id_lookup', 'compound_record', 'compound_structural_alert', 'description', 'document', 'document_similarity', 'document_term', 'drug', 'drug_indication', 'go_slim', 'image', 'mechanism', 'metabolism', 'molecule', 'molecule_form', 'official', 'organism', 'protein_class', 'similarity', 'source', 'substructure', 'target', 'target_component', 'target_prediction', 'target_relation', 'tissue', 'xref_source']
{'applicants': ['Mylan Pharmaceuticals Inc', 'Pfizer Laboratories Div Pfizer Inc', 'Purepac Pharmaceutical Co', 'Ivax Pharmaceuticals Inc Sub Teva Pharmaceuticals Usa', 'Idt Australia Ltd', 'American Therapeutics Inc', 'Dava Pharmaceuticals Inc', 'Teva Pharmaceuticals Usa', 'Pfizer Inc', 'Watson Laboratories Inc'], 'atc_classification': [{'code': 'C02CA01', 'description': 'CARDIOVASCULAR SYSTEM: ANTIHYPERTENSIVES: ANTIADRENERGIC AGENTS, PERIPHERALLY ACTING: Alpha-adrenoreceptor antagonists'}], 'availability_type': '1', 'biotherapeutic': None, 'black_box': False, 'chirality': '2', 'development_phase': 4, 'drug_type': '1', 'first_approval': 1976, 'first_in_class': False, 'helm_notation': None, 'indication_class': 'Antihypertensive', 'molecule_chembl_id': 'CHEMBL2', 'molecule_properties': {'acd_logd': '2.09', 'acd_logp': '2.14', 'acd_most_apka': None, 'acd_most_bpka': '6.52', 'alogp': '2.11', 'aromatic_rings': 3, 'full_molformula': 'C19H21N5O4', 'full_mwt': '383.4', 'hba': 7, 'hba_lipinski': 9, 'hbd': 1, 'hbd_lipinski': 2, 'heavy_atoms': 28, 'molecular_species': 'NEUTRAL', 'mw_freebase': '383.4', 'mw_monoisotopic': '383.1594', 'num_alerts': 0, 'num_lipinski_ro5_violations': 0, 'num_ro5_violations': 0, 'psa': '106.95', 'qed_weighted': '0.74', 'ro3_pass': 'N', 'rtb': 4}, 'molecule_structures': {'canonical_smiles': 'COc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)C(=O)c4occc4', 'standard_inchi': 'InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22)', 'standard_inchi_key': 'IENZQIKPVFGBNW-UHFFFAOYSA-N'}, 'molecule_synonyms': [{'molecule_synonym': 'CP-12299', 'syn_type': 'RESEARCH_CODE', 'synonyms': 'CP-12299'}, {'molecule_synonym': 'Prazosin', 'syn_type': 'ATC', 'synonyms': 'PRAZOSIN'}, {'molecule_synonym': 'Prazosin', 'syn_type': 'BAN', 'synonyms': 'PRAZOSIN'}, {'molecule_synonym': 'Prazosin', 'syn_type': 'INN', 'synonyms': 'PRAZOSIN'}, {'molecule_synonym': 'Prazosin', 'syn_type': 'FDA', 'synonyms': 'Prazosin'}], 'ob_patent': None, 'oral': True, 'parenteral': False, 'prodrug': False, 'research_codes': ['CP-12299-1', 'CP-122991', 'CP-12299'], 'rule_of_five': True, 'sc_patent': None, 'synonyms': ['Prazosin'], 'topical': False, 'usan_stem': '-azosin', 'usan_stem_definition': 'antihypertensives (prazosin type)', 'usan_stem_substem': '-azosin', 'usan_year': 1968, 'withdrawn_country': None, 'withdrawn_reason': None, 'withdrawn_year': None}
Prazosin
CHEMBL2
In [6]:
# step 2: we search chembl.target list for items that have our 
# uniprot code in chembl.target[]['target_components'][0]['accession'] dictionary
#ABL_kinase_uniprotID =  "P42684"
ABL_kinase_uniprotID = "P00519"
print(ABL_kinase_uniprotID)
chembl_abl_candidates = []
errorcount = 0
for i in range(len(chembl.target)):
    try:
        if chembl.target[i]['target_components'][0]['accession'] ==  ABL_kinase_uniprotID:
            chembl_abl_candidates.append(chembl.target[i])
    except:
        errorcount += 1
print(len(chembl_abl_candidates))    
print(chembl_abl_candidates[0]['target_components'][0]['component_description'],
      chembl_abl_candidates[0]['target_chembl_id'] )

print("for " + str(errorcount) + " targets no accession id was found")        
          

P00519
3
Tyrosine-protein kinase ABL1 CHEMBL1862
for 4099 targets no accession id was found
In [7]:
# bingo, the component maescription matches, we have found our CHEMBL id
# this code snippet does a similar job, but returns the CHEMBL id for the ABL family of enzymes as well
chembl_abl_candidates_alt = chembl.target.filter(target_components__accession=ABL_kinase_uniprotID)
print ([(x['target_chembl_id'], x['pref_name']) for x in chembl_abl_candidates_alt])

[('CHEMBL1862', 'Tyrosine-protein kinase ABL'), ('CHEMBL2096618', 'Bcr/Abl fusion protein'), ('CHEMBL2111414', 'Tyrosine-protein kinase ABL')]
In [8]:
print(chembl.activity)

[{'activity_comment': None, 'activity_id': 31863, 'assay_chembl_id': 'CHEMBL663853', 'assay_description': 'Inhibitory concentration against human DNA topoisomerase II, alpha mediated relaxation of pBR322; no measurable activity', 'assay_type': 'B', 'bao_endpoint': 'BAO_0000190', 'bao_format': 'BAO_0000357', 'bao_label': 'single protein format', 'canonical_smiles': 'o1c(nc2c(cccc12)c3oc4ccccc4n3)c5ccccc5', 'data_validity_comment': None, 'document_chembl_id': 'CHEMBL1137930', 'document_journal': 'Bioorg. Med. Chem. Lett.', 'document_year': 2004, 'ligand_efficiency': None, 'molecule_chembl_id': 'CHEMBL113081', 'parent_molecule_chembl_id': 'CHEMBL113081', 'pchembl_value': None, 'potential_duplicate': False, 'published_relation': '>', 'published_type': 'IC50', 'published_units': 'uM', 'published_value': '100', 'qudt_units': 'http://www.openphacts.org/units/Nanomolar', 'record_id': 206172, 'src_id': 1, 'standard_flag': True, 'standard_relation': '>', 'standard_type': 'IC50', 'standard_units': 'nM', 'standard_value': '100000', 'target_chembl_id': 'CHEMBL1806', 'target_organism': 'Homo sapiens', 'target_pref_name': 'DNA topoisomerase II alpha', 'target_tax_id': '9606', 'uo_units': 'UO_0000065'}, {'activity_comment': None, 'activity_id': 31864, 'assay_chembl_id': 'CHEMBL872937', 'assay_description': 'In vivo inhibitory activity against human Heparanase', 'assay_type': 'B', 'bao_endpoint': 'BAO_0000190', 'bao_format': 'BAO_0000218', 'bao_label': 'organism-based format', 'canonical_smiles': 'Cc1ccc2oc(nc2c1)c3cccc(c3)N4C(=O)c5ccc(cc5C4=O)C(=O)O', 'data_validity_comment': None, 'document_chembl_id': 'CHEMBL1146658', 'document_journal': 'Bioorg. Med. Chem. Lett.', 'document_year': 2004, 'ligand_efficiency': {'bei': '14.06', 'le': '0.26', 'lle': '1.59', 'sei': '5.56'}, 'molecule_chembl_id': 'CHEMBL324340', 'parent_molecule_chembl_id': 'CHEMBL324340', 'pchembl_value': '5.6', 'potential_duplicate': False, 'published_relation': '=', 'published_type': 'IC50', 'published_units': 'uM', 'published_value': '2.5', 'qudt_units': 'http://www.openphacts.org/units/Nanomolar', 'record_id': 208970, 'src_id': 1, 'standard_flag': True, 'standard_relation': '=', 'standard_type': 'IC50', 'standard_units': 'nM', 'standard_value': '2500', 'target_chembl_id': 'CHEMBL3921', 'target_organism': 'Homo sapiens', 'target_pref_name': 'Heparanase', 'target_tax_id': '9606', 'uo_units': 'UO_0000065'}, {'activity_comment': None, 'activity_id': 31865, 'assay_chembl_id': 'CHEMBL693237', 'assay_description': 'In vivo concentration required against angiogenesis in human endothelial cells', 'assay_type': 'F', 'bao_endpoint': 'BAO_0000190', 'bao_format': 'BAO_0000218', 'bao_label': 'organism-based format', 'canonical_smiles': 'Cc1ccc2oc(nc2c1)c3cccc(c3)N4C(=O)c5ccc(cc5C4=O)C(=O)O', 'data_validity_comment': None, 'document_chembl_id': 'CHEMBL1146658', 'document_journal': 'Bioorg. Med. Chem. Lett.', 'document_year': 2004, 'ligand_efficiency': None, 'molecule_chembl_id': 'CHEMBL324340', 'parent_molecule_chembl_id': 'CHEMBL324340', 'pchembl_value': None, 'potential_duplicate': False, 'published_relation': '>', 'published_type': 'IC50', 'published_units': 'uM', 'published_value': '50', 'qudt_units': 'http://www.openphacts.org/units/Nanomolar', 'record_id': 208970, 'src_id': 1, 'standard_flag': True, 'standard_relation': '>', 'standard_type': 'IC50', 'standard_units': 'nM', 'standard_value': '50000', 'target_chembl_id': 'CHEMBL612545', 'target_organism': None, 'target_pref_name': 'Unchecked', 'target_tax_id': None, 'uo_units': 'UO_0000065'}, {'activity_comment': None, 'activity_id': 31866, 'assay_chembl_id': 'CHEMBL872937', 'assay_description': 'In vivo inhibitory activity against human Heparanase', 'assay_type': 'B', 'bao_endpoint': 'BAO_0000190', 'bao_format': 'BAO_0000218', 'bao_label': 'organism-based format', 'canonical_smiles': 'COc1ccc(cc1N2C(=O)c3ccc(cc3C2=O)C(=O)O)c4oc5ccc(cc5n4)c6ccccc6OC', 'data_validity_comment': None, 'document_chembl_id': 'CHEMBL1146658', 'document_journal': 'Bioorg. Med. Chem. Lett.', 'document_year': 2004, 'ligand_efficiency': {'bei': '9.69', 'le': '0.18', 'lle': '0.04', 'sei': '4.23'}, 'molecule_chembl_id': 'CHEMBL109600', 'parent_molecule_chembl_id': 'CHEMBL109600', 'pchembl_value': '5.05', 'potential_duplicate': False, 'published_relation': '=', 'published_type': 'IC50', 'published_units': 'uM', 'published_value': '9', 'qudt_units': 'http://www.openphacts.org/units/Nanomolar', 'record_id': 208987, 'src_id': 1, 'standard_flag': True, 'standard_relation': '=', 'standard_type': 'IC50', 'standard_units': 'nM', 'standard_value': '9000', 'target_chembl_id': 'CHEMBL3921', 'target_organism': 'Homo sapiens', 'target_pref_name': 'Heparanase', 'target_tax_id': '9606', 'uo_units': 'UO_0000065'}, '...(remaining elements truncated)...']
In [9]:
# Let's get all measurement for a target
chembl_abl_activities = chembl.activity.filter(target_chembl_id='CHEMBL1862')
print(len(list(chembl_abl_activities)))

11388
In [10]:
import xmltodict
In [11]:
# next, we are retrieving details from the assay the activity was measured in
# we keep binding and functional assays
# compounds of 10nM or better are considered as actives
# compounds of 10mycroM or worse are considered as inactives
compounds = CompoundResource()
chembl.assay.set_format('xml')
selected_actives = []
selected_decoys = []
for i in range(len(chembl_abl_activities)):
    x = chembl_abl_activities[i]
    ID = (x['assay_chembl_id'])
    details = chembl.assay.get(ID)
    d=xmltodict.parse(details)
    if(int(d['assay']['confidence_score']) == 9):
        if (d['assay']['assay_type'] in ['B','F']):
            if str(x['standard_units']) == 'nM':
                if float(x['standard_value']) < 10:
                    selected_actives.append(x['canonical_smiles'])
                elif float(x['standard_value']) > 10000:
                    selected_decoys.append(x['canonical_smiles'])
#selected_actives = set(selected_actives)            
print (len(selected_actives), len(selected_decoys)) 
selected_actives = set(selected_actives)
known_drugs = []
with open("ABL_smi","w") as fh:
    count = 0
    for e in selected_actives:
        print(e)
        c = compounds.get(smiles=e)
        print(c[0]['molecularFormula'],c[0]['knownDrug'])
        if c[0]['knownDrug'] == 'Yes':
            known_drugs.append((e,c))

672 152
Cc1ccc(F)cc1c2ccc3cc(NC(=O)NC4COC4)ncc3c2
C20H18FN3O2 No
Fc1ccc(c2ccc3cc(NC(=O)C4CC4)ncc3c2)c(c1)C#N
C20H14FN3O No
CNC(=O)Nc1cc2ccc(cc2cn1)c3cnccc3C
C17H16N4O No
OCc1ncccc1c2ccc3cc(NC(=O)C4CC4)ncc3c2
C19H17N3O2 No
Cc1ccc(C(=O)NC2CCOCC2)c(F)c1c3ccc4cc(NC(=O)C5CC5)ncc4c3
C26H26FN3O3 No
Cc1ccc(cc1c2ccc3cc(NC(=O)C4CC4)ncc3c2)C(=O)NC5CCCC5
C26H27N3O2 No
CN1C(=O)C(=Cc2cnc(Nc3cccc(N)c3)nc12)c4c(Cl)cccc4Cl
C20H15Cl2N5O No
Cc1cc(cc(Nc2cc3ccc(cc3cn2)c4cc(F)ccc4C)n1)C(C)(C)O
C25H24FN3O No
Oc1ccc(C#N)c(c1)c2ccc3cc(NC(=O)C4CC4)ncc3c2
C20H15N3O2 No
Cc1ccc(F)cc1c2ccc3cc(NC(=O)C(F)F)ncc3c2
C18H13F3N2O No
O[C@@H]1CCCC1Oc2ccc3cc(NC(=O)C4CC4)ncc3c2
C18H20N2O3 No
CSc1cccc(Nc2ncc3C=C(C(=O)N(C)c3n2)c4c(Cl)cccc4Cl)c1
C21H16Cl2N4OS No
O=C(Nc1cc2ccc(cc2cn1)c3cccnc3)C4CC4
C18H15N3O No
CCN1CCN(CC1)C2CCc3cc(ccc23)C(=O)Nc4ccc(C)c(Nc5nccc(n5)c6cccnc6)c4
C32H35N7O No
Cc1ccc(F)cc1c2cc3cnc(NC(=O)C4CC4)cc3c(n2)c5cnn(C)c5
C23H20FN5O No
Cc1ccc(F)cc1c2cc3cnc(NC(=O)C4CC4)cc3c(CO)n2
C20H18FN3O2 No
CC(C)[S+]([O-])c1ccc2cc(NC(=O)C3CC3)ncc2c1
C16H18N2O2S No
Cc1ccc2[nH]ncc2c1c3ccc4cc(NC(=O)[C@@H]5C[C@@H]5F)ncc4c3
C21H17FN4O No
Cc1cnc(F)cc1c2ccc3cc(NC(=O)C4CC4)ncc3c2
C19H16FN3O No
CC(C)(C)c1cc(NC(=O)Nc2cccc(Nc3ncnc4ccccc34)c2)n(n1)c5cccc(c5)[N+](=O)[O-]
C28H26N8O3 No
Cc1cc(ncc1c2ccc3cc(NC(=O)C4CC4)ncc3c2)[C@H](O)C(F)(F)F
C21H18F3N3O2 No
COc1cccc(C#N)c1c2ccc3cc(NC(=O)C4CC4)ncc3c2
C21H17N3O2 No
CCO[C@H]1CC1C(=O)Nc2cc3ccc(cc3cn2)c4cnccc4C
C21H21N3O2 No
Cc1ccc(C)c(c1)c2ccc3cc(NC(=O)C4CC4)ncc3c2
C21H20N2O No
CCN1CCC(CC1)C(=O)Nc2cc3ccc(cc3cn2)c4cc(F)ccc4C
C24H26FN3O No
O=C(Nc1cc2ccc(cc2cn1)c3cncnc3)C4CC4
C17H14N4O No
Cc1ccc(F)cc1c2ccc3cc(NC(=O)C4CC4(F)F)ncc3c2
C20H15F3N2O No
COc1cc(C)c(cn1)c2ccc3cc(NC(=O)C4CC4)ncc3c2
C20H19N3O2 No
COc1nc(cc2cnc(NC(=O)C3CC3)cc12)c4ccccc4Cl
C19H16ClN3O2 No
CN(C)Cc1ccc(cc1)C2CC2C(=O)Nc3cc4ccc(cc4cn3)c5cc(F)ccc5C
C29H28FN3O No
CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc4cnc5cccnn45)cc2C6CC6)CC1
C31H32N6O No
Fc1ccc(Cl)c(c1)c2cc3cnc(NC(=O)C4CC4)cc3cn2
C18H13ClFN3O No
Cc1cc(Cl)ccc1c2ccc3cc(NC(=O)C4CC4)ncc3c2
C20H17ClN2O No
CN(C)c1ccc(C)c(c1)c2ccc3cc(NC(=O)C4CC4)ncc3c2
C22H23N3O No
COCCNC(=O)Nc1cc2ccc(cc2cn1)c3cc(F)ccc3C
C20H20FN3O2 No
Cc1c(Cl)c(ncc1c2ccc3cc(NC(=O)C4C[C@@H]4F)ncc3c2)[C@@H](O)C(F)(F)F
C21H16ClF4N3O2 No
CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc4cnc(C(=O)N)n4C)cc2C(F)(F)F)CC1
C28H29F3N6O2 No
COCC(=O)Nc1cc2ccc(cc2cn1)c3cc(F)ccc3C
C19H17FN2O2 No
Cc1cc(CO)ncc1c2ccc3cc(NC(=O)C4CC4)ncc3c2
C20H19N3O2 No
Cc1ncc(N)cc1c2ccc3cc(NC(=O)C4CC4)ncc3c2
C19H18N4O No
Clc1ccccc1c2ccc3cc(NC(=O)C4CC4)ncc3n2
C18H14ClN3O No
CO[C@@H](C(=O)N1Cc2n[nH]c(NC(=O)c3ccc(cc3)N4CCN(C)CC4)c2C1)c5ccccc5
C26H30N6O3 No
Clc1cnccc1c2ccc3cc(NC(=O)C4CC4)ncc3c2
C18H14ClN3O No
Cc1ncccc1c2ccc3cc(NC(=O)C4CC4)ncc3c2
C19H17N3O No
Cc1ccc(F)cc1c2cc3cnc(NC(=O)C4CC4)cc3c(n2)c5cccnc5
C24H19FN4O No
Nc1cc(ccn1)c2ccc3cc(NC(=O)C4CC4)ncc3c2
C18H16N4O No
Fc1cccc(F)c1c2ccc3cc(NC(=O)C4CC4)ncc3c2
C19H14F2N2O No
Cc1ccc(NC(=O)C2(O)CCC2)cc1c3ccc4cc(NC(=O)C5CC5)ncc4c3
C25H25N3O3 No
Cc1cc(ncc1c2ccc3cc(NC(=O)C4CC4)ncc3c2)C(=O)O
C20H17N3O3 No
Cc1ccc(NC(=O)C2CCC2)c(F)c1c3ccc4cc(NC(=O)C5CC5)ncc4c3
C25H24FN3O2 No
CN1C(=O)C(=Cc2cnc(Nc3ccc(O)cc3)nc12)c4c(Cl)cccc4Cl
C20H14Cl2N4O2 No
O=C(Nc1cc2ccc(cc2cn1)c3ccc4[nH]ccc4c3)C5CC5
C21H17N3O No
Oc1cc(nc2cnc(NC(=O)C3CC3)cc12)c4ccccc4Cl
C18H14ClN3O2 No
CN1CCN(Cc2ccc(NC(=O)c3ccc(Cl)c(c3)C#Cc4cnc5[nH]ncc5c4)cc2C(F)(F)F)CC1
C28H24ClF3N6O No
Clc1ccc(C#N)c(c1)c2ccc3cc(NC(=O)C4CC4)ncc3c2
C20H14ClN3O No
Cc1ccc(F)cc1c2ccc3cc(NC(=O)NC4CCOCC4)ncc3c2
C22H22FN3O2 No
Cc1ccc(NC(=O)N2CC[C@H](O)C2)cc1c3ccc4cc(NC(=O)C5CC5)ncc4c3
C25H26N4O3 No
Cc1ccc(F)cc1c2cc3cnc(NC(=O)C4CC4)cc3c(n2)C5CCOC5
C23H22FN3O2 No
C[C@@H]1CC1C(=O)Nc2cc3ccc(cc3cn2)c4cc(F)ccc4C
C21H19FN2O No
CN1CCN(Cc2ccc(cc2Cl)C(=O)Nc3ccc(C)c(c3)c4ccc5cc(NC(=O)C6CC6)ncc5c4)CC1
C33H34ClN5O2 No
CN1CCN(Cc2ccc(cc2)C(=O)Nc3ccc(C)c(Nc4nc(cs4)c5cccnc5)c3)CC1
C28H30N6OS No
CN1C(=O)C(=Cc2cnc(Nc3ccc(NC(=O)C)cc3)nc12)c4c(Cl)cccc4Cl
C22H17Cl2N5O2 No
O=C(Nc1cc2ccc(Nc3ccccc3)cc2cn1)C4CC4
C19H17N3O No
CC(=O)Nc1cc2ccc(cc2cn1)c3cc(F)ccc3C
C18H15FN2O No
Cc1ccncc1c2nc(cc3cnc(NC(=O)C4CC4)cc23)c5cc(F)ccc5C
C25H21FN4O No
CC(=Cc1ccc2cc(NC(=O)C3CC3)ncc2c1)C
C17H18N2O No
Cc1ccncc1c2ccc3cc(NC(=O)C4C[C@H]4F)ncc3c2
C19H16FN3O No
CNC(=O)Nc1cc2ccc(cc2cn1)c3cc(F)ccc3C
C18H16FN3O No
O=C(Nc1cc2ccc(cc2cn1)c3ccccc3C#N)C4CC4
C20H15N3O No
Cc1ccncc1c2cc3cnc(NC(=O)C4CC4)cc3cn2
C18H16N4O No
COc1n[nH]c2ncc(cc12)C#Cc3cc(ccc3C)C(=O)Nc4ccc(CN5CCN(C)CC5)c(c4)C(F)(F)F
C30H29F3N6O2 No
Cc1ccc(F)cc1c2cc3cnc(NC(=O)C4CC4)cc3c(OC5CCCC5)n2
C24H24FN3O2 No
CC(C)S(=O)(=O)c1ccc2cc(NC(=O)C3CC3)ncc2c1
C16H18N2O3S No
Cc1ccncc1c2ccc3cc(Nc4cccc(CO)n4)ncc3c2
C21H18N4O No
CN1CCN(Cc2ccc(cc2C(F)(F)F)C(=O)Nc3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3)CC1
C30H30F3N7O No
CCc1cc(Nc2cc3ccc(cc3cn2)c4c(Cl)cccc4Cl)nc(n1)N5CCOCC5
C25H23Cl2N5O No
CC(C)C(=O)Nc1cc2ccc(cc2cn1)c3cc(F)ccc3C
C20H19FN2O No
Cc1ccncc1c2cc3cnc(NC(=O)C4CC4F)cc3cn2
C18H15FN4O No
CN1CCN(Cc2ccc(cc2C(F)(F)F)C(=O)Nc3ccc(C)c(Nc4nccc(n4)c5cncnc5)c3)CC1
C29H29F3N8O No
Cc1ccc(NC(=O)N2CCC[C@H]2CO)cc1c3ccc4cc(NC(=O)C5CC5)ncc4c3
C26H28N4O3 No
CN1C(=O)C(=Cc2cnc(Nc3ccc(NC(=O)CCl)cc3)nc12)c4c(Cl)cccc4Cl
C22H16Cl3N5O2 No
Cc1ccc(F)cc1c2ccc3cc(NC(=O)c4ccncc4)ncc3c2
C22H16FN3O No
Cc1ccc(NC(=O)[C@H]2CCCO2)cc1c3ccc4cc(NC(=O)C5CC5)ncc4c3
C25H25N3O3 No
Cc1ccc(NC(=O)N2CCC2)cc1c3ccc4cc(NC(=O)C5CC5)ncc4c3
C24H24N4O2 No
Cc1cc(ncc1c2ccc3cc(NC(=O)C4C[C@@H]4F)ncc3c2)[C@@H](O)C(F)(F)F
C21H17F4N3O2 No
Cc1ccc(cc1c2ccc3cc(NC(=O)C4CC4)ncc3c2)C(=O)NC5(C)CCC5
C26H27N3O2 No
C[C@@H]1CCC(=O)N1c2ccc3cc(NC(=O)C4C[C@@H]4F)ncc3c2
C18H18FN3O2 No
Cc1ncc(O)cc1c2ccc3cc(NC(=O)C4CC4)ncc3c2
C19H17N3O2 No
CN1CCN(CC1)C2CCc3cc(ccc23)C(=O)Nc4ccc(C)c(Nc5nccc(n5)c6cncnc6)c4
C30H32N8O No
Cc1ccc(NC(=O)c2cnn(C)c2)cc1c3ccc4cc(NC(=O)C5CC5)ncc4c3
C25H23N5O2 No
CN1C(=O)C(=Cc2cnc(Nc3ccc(CCO)cc3)nc12)c4c(Cl)cccc4Cl
C22H18Cl2N4O2 No
CCNC(=O)Nc1cc2ccc(cc2cn1)c3cc(F)ccc3C
C19H18FN3O No
COCCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc4cnc(C(=O)N)n4C)cc2C(F)(F)F)CC1
C30H33F3N6O3 No
C[C@@H](CO)Oc1ccc2cc(NC(=O)C3CC3)ncc2c1
C16H18N2O3 No
Cc1cc(ncc1c2cc3cnc(NC(=O)C4C[C@@H]4F)cc3cn2)[C@@H](O)C(F)(F)F
C20H16F4N4O2 No
Cc1ccc(cc1c2ccc3cc(NC(=O)C4CC4)ncc3c2)C(=O)NC5COC5
C24H23N3O3 No
O=C(Nc1cc2ccc(cc2cn1)c3cncc4[nH]ncc34)C5CC5
C19H15N5O No
CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc4cnc5cccnn45)cc2C(F)(F)F)CC1
C29H27F3N6O Yes
Cc1c(O)cccc1c2ccc3cc(NC(=O)C4CC4)ncc3c2
C20H18N2O2 No
Fc1ccccc1c2ccc3cc(NC(=O)C4CC4)ncc3c2
C19H15FN2O No
CN1CCC(C1)C(=O)Nc2cc3ccc(cc3cn2)c4cc(F)ccc4C
C22H22FN3O No
Cc1cc(ncc1c2ccc3cc(NC(=O)C4C[C@@H]4F)ncc3c2)[C@H](O)C(F)(F)F
C21H17F4N3O2 No
Cc1nc(Nc2nc3ccc(nc3s2)c4cccc(c4)C(=O)Nc5cccc(c5)C(F)(F)F)cc(n1)N6CCNCC6
C29H25F3N8OS No
CN1CCOC(C1)C(=O)Nc2ccc(C)c(c2)c3ccc4cc(NC(=O)C5CC5)ncc4c3
C26H28N4O3 No
Cc1c2cc(NC(=O)C3CC3)ncc2cc(c4ccccc4Cl)[n+]1[O-]
C19H16ClN3O2 No
CC(C)Cc1ccc2cc(NC(=O)C3CC3)ncc2c1
C17H20N2O No
CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc4cnc5[nH]nc(C6CC6)c5c4)cc2C(F)(F)F)CC1
C32H31F3N6O No
Cc1ccc(F)cc1c2cc3cnc(NC(=O)C4CC4)cc3c(n2)c5sc(C)nc5C
C24H21FN4OS No
CC[C@H](O)c1cc(C)c(cn1)c2ccc3cc(NC(=O)C4CC4)ncc3c2
C22H23N3O2 No
Cc1ccc(F)cc1c2cc3cnc(NC(=O)C4CC4)cc3c(n2)N5CCCCC5
C24H25FN4O No
COc1cc(Nc2c(cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)C#N)c(Cl)cc1Cl
C26H29Cl2N5O3 Yes
Cc1ccc(F)cc1c2cc3cnc(NC(=O)C4CC4)cc3c(n2)c5ccccc5
C25H20FN3O No
CN1CCCC1c2ccc(cc2)C(=O)Nc3ccc(C)c(c3)c4ccc5cc(NC(=O)C6CC6)ncc5c4
C32H32N4O2 No
COC(=O)c1cc2cc(NCc3c(C)cccc3Cl)cnc2[nH]1
C17H16ClN3O2 No
Cc1ccc(NC(=O)C2COCCO2)cc1c3ccc4cc(NC(=O)C5CC5)ncc4c3
C25H25N3O4 No
Cc1c(F)cncc1c2cc3cnc(NC(=O)C4CC4F)cc3c[n+]2[O-]
C18H14F2N4O2 No
Cc1c(F)cc(cc1c2ccc3cc(NC(=O)C4CC4)ncc3c2)C(=O)NC5COC5
C24H22FN3O3 No
CNC(=O)c1ccccc1Sc2ccc3c(\C=C\c4ccccn4)n[nH]c3c2
C22H18N4OS Yes
CN1CCN(Cc2ccc(cc2)C(=O)Nc3ccc(Cl)c(c3)c4ccc5cc(NC(=O)C6CC6)ncc5c4)CC1
C32H32ClN5O2 No
CO[C@@H](C)C(=O)Nc1ccc(C)c(c1)c2ccc3cc(NC(=O)C4CC4)ncc3c2
C24H25N3O3 No
Cc1ccc(cc1C#Cc2cnc(C(=O)N)n2C)C(=O)Nc3ccc(CN4CCN(CCO)CC4)c(c3)C(F)(F)F
C29H31F3N6O3 No
Cc1ccnc([C@@H](O)C(F)(F)F)c1c2ccc3cc(NC(=O)C4C[C@@H]4F)ncc3c2
C21H17F4N3O2 No
COc1cc(Nc2c(cnc3cc(ccc23)c4coc(CN5CCN(C)CC5)c4)C#N)c(Cl)cc1Cl
C27H25Cl2N5O2 No
Cc1ccncc1c2ccc3cc(NC(=O)C4CC4)ncc3c2
C19H17N3O No
Cc1ccc(F)cc1c2ccc3c(Br)c(NC(=O)C4CC4)ncc3c2
C20H16BrFN2O No
Cc1c(F)c(CO)ncc1c2ccc3cc(NC(=O)C4CC4)ncc3c2
C20H18FN3O2 No
CC(C)C(=O)Nc1cc2ccc(cc2cn1)c3cnc(cc3C)[C@@H](O)C(F)(F)F
C21H20F3N3O2 No
Cc1ccc(F)cc1c2ccc3cc(NC(=O)C4CCC4)ncc3c2
C21H19FN2O No
Cc1c(CO)cncc1c2ccc3cc(NC(=O)C4CC4)ncc3c2
C20H19N3O2 No
Cc1ccc(cc1C#Cc2cnc3cccnn23)C(=O)Nc4ccc(CN5CCNCC5)c(c4)C(F)(F)F
C28H25F3N6O No
Cc1c(Cl)c(ncc1c2ccc3cc(NC(=O)C4C[C@@H]4F)ncc3c2)[C@H](O)C(F)(F)F
C21H16ClF4N3O2 No
Cc1ccc(NC(=O)N2CC[C@@H](O)C2)cc1c3ccc4cc(NC(=O)C5CC5)ncc4c3
C25H26N4O3 No
CN(C)CC(=O)Nc1cc2ccc(cc2cn1)c3cc(F)ccc3C
C20H20FN3O No
Cc1ccc(NC(=O)c2ccc3C(CCc3c2)N4CCNCC4)cc1Nc5nccc(n5)c6cccnc6
C30H31N7O No
Cc1ccc(C(=O)NC2COC2)c(F)c1c3ccc4cc(NC(=O)C5CC5)ncc4c3
C24H22FN3O3 No
FC(F)(F)c1ccncc1c2ccc3cc(NC(=O)C4CC4)ncc3c2
C19H14F3N3O No
CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc4cnc5[nH]ncc5c4)cc2C(F)(F)F)CC1
C29H27F3N6O No
COc1cc2[nH]nc(c3nc4cc(ccc4[nH]3)N5CCC(CC5)N6CCCCC6)c2cc1OCc7ccccc7
C32H36N6O2 No
C[C@@H](CCO)Oc1ccc2cc(NC(=O)C3CC3)ncc2c1
C17H20N2O3 No
Cc1ccncc1c2ccc3cc(NC(=O)C4C5COCC45)ncc3c2
C21H19N3O2 No
CN1CCC(CC1)C(=O)Nc2cc3ccc(cc3cn2)c4cc(F)ccc4C
C23H24FN3O No
CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc4cnc5cccnn45)cc2Cl)CC1
C28H27ClN6O No
Cc1ccc(F)cc1c2cc3cnc(NC(=O)C4CC4)cc3c(n2)c5ccncc5
C24H19FN4O No
CN1C(=O)C(=Cc2cnc(Nc3cccc(NC(=O)C)c3)nc12)c4c(Cl)cccc4Cl
C22H17Cl2N5O2 No
CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc4cnc5ccccn45)cc2C(F)(F)F)CC1
C30H28F3N5O No
CN1CCN(CC1)c2nccc(Nc3cc4ccc(cc4cn3)c5c(Cl)cccc5Cl)n2
C24H22Cl2N6 No
OCc1ccncc1c2ccc3cc(NC(=O)C4CC4)ncc3c2
C19H17N3O2 No
Cc1c(F)cncc1c2ccc3cc(NC(=O)C4CC4)ncc3c2
C19H16FN3O No
CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc4cnc5c(cnn5C)c4)cc2C(F)(F)F)CC1
C30H29F3N6O No
Cc1ccncc1c2ccc3c(C#N)c(NC(=O)C4CC4)ncc3c2
C20H16N4O No
O=C(Nc1cc2ccc(cc2cn1)C3CCCC3)C4CC4
C18H20N2O No
C[C@H](CO)Cc1ccc2cc(NC(=O)C3CC3)ncc2c1
C17H20N2O2 No
CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc4cnc5cnccn45)cc2C(F)(F)F)CC1
C29H27F3N6O No
O=C(Nc1cc2ccc(cc2cn1)N3CCCCC3)C4CC4
C18H21N3O No
CC(C)C(=O)Nc1cc2ccc(cc2cn1)c3cnc(cc3C)[C@H](O)C(F)(F)F
C21H20F3N3O2 No
CC(C)Sc1ccc2cc(NC(=O)C3CC3)ncc2c1
C16H18N2OS No
CC(=O)Nc1cccn2c(cnc12)C#Cc3cc(ccc3C)C(=O)Nc4cc(cc(c4)C(F)(F)F)n5ccnc5
C29H21F3N6O2 No
Cc1ccc(NC(=O)c2cccc(c2)C(F)(F)F)cc1c3ccc4cc(NC(=O)C5CC5)ncc4c3
C28H22F3N3O2 No
Cc1cccc(C)c1c2ccc3cc(NC(=O)C4CC4)ncc3c2
C21H20N2O No
Cc1c(N)cncc1c2ccc3cc(NC(=O)C4CC4)ncc3c2
C19H18N4O No
COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC4CCN(C)CC4
C22H25BrClFN4O2 No
Cc1ccc(cc1c2ccc3cc(NC(=O)C4CC4)ncc3c2)C(=O)NC5CC(F)(F)C5
C25H23F2N3O2 No
Cc1ncncc1c2ccc3cc(NC(=O)C4CC4)ncc3c2
C18H16N4O No
Cc1ccc(F)cc1c2cc3cnc(NC(=O)C4CC4)cc3c(OC5CCNCC5)n2
C24H25FN4O2 No
Cc1ccc(NC(=O)[C@@H]2CCCO2)cc1c3ccc4cc(NC(=O)C5CC5)ncc4c3
C25H25N3O3 No
Cc1ncc2[nH]ncc2c1c3ccc4cc(NC(=O)C5CC5)ncc4c3
C20H17N5O No
Cc1ccncc1c2ccc3c(C#N)c(N)ncc3c2
C16H12N4 No
CN(C)Cc1ccc(cc1)C(=O)Nc2ccc(C)c(c2)c3ccc4cc(NC(=O)C5CC5)ncc4c3
C30H30N4O2 No
CC(C)n1nc(C#Cc2cccc(c2)C(=O)Nc3cccc(c3)C(F)(F)F)c4c(N)ncnc14
C24H19F3N6O No
Fc1cccc(Oc2ccc3cc(NC(=O)C4CC4)ncc3c2)c1
C19H15FN2O2 No
COc1cc(Nc2c(cnc3cc(c(OC)cc23)c4coc(CN(C)C)c4)C#N)c(Cl)cc1Cl
C25H22Cl2N4O3 No
CNCc1nc(cc2cnc(NC(=O)C3CC3)cc12)c4cc(F)ccc4C
C21H21FN4O No
C[C@H]1CC1C(=O)Nc2cc3ccc(cc3cn2)c4cc(F)ccc4C
C21H19FN2O No
Cc1ccncc1c2cc3cnc(NC(=O)[C@@H]4C[C@@H]4F)cc3cn2
C18H15FN4O No
Cc1cn(cn1)c2cc(NC(=O)c3ccc(C)c(\C=C\n4cnc5c(N)ncnc45)c3)cc(c2)C(F)(F)F
C26H21F3N8O No
O=C(N1CCNCC1)c2ccc(\C=C\c3n[nH]c4ccccc34)cc2
C20H20N4O No
Cc1ccc(cc1c2ccc3cc(NC(=O)C4CC4)ncc3c2)C(=O)Nc5cnn(C)c5
C25H23N5O2 No
CN1CCN(Cc2ccc(cc2)C(=O)Nc3ccc(F)c(c3)c4ccc5cc(NC(=O)C6CC6)ncc5c4)CC1
C32H32FN5O2 No
Cc1ccc(F)cc1c2ccc3cc(NC(=O)C4C[C@@H]4F)ncc3c2
C20H16F2N2O No
COCC(=O)Nc1ccc(C)c(c1)c2ccc3cc(NC(=O)C4CC4)ncc3c2
C23H23N3O3 No
Cc1cc(ncc1c2cc3cnc(NC(=O)C4C[C@@H]4F)cc3cn2)[C@H](O)C(F)(F)F
C20H16F4N4O2 No
O=C(Nc1cc2ccc(cc2cn1)c3cccc4NC(=O)Cc34)C5CC5
C21H17N3O2 No
CN1CCN(CC1)C2CCc3cc(ccc23)C(=O)Nc4ccc(C)c(Nc5nccc(n5)c6cccnc6)c4
C31H33N7O No
O=C(Nc1cc2ccc(cc2cn1)c3cnccc3C#N)C4CC4
C19H14N4O No
OCc1cccc(c1)c2ccc3cc(NC(=O)C4CC4)ncc3c2
C20H18N2O2 No
COC[C@H](C)Oc1ccc2cc(NC(=O)C3CC3)ncc2c1
C17H20N2O3 No
Cc1cncc(C)c1c2ccc3cc(NC(=O)C4CC4)ncc3c2
C20H19N3O No
Cc1ccc(F)cc1c2ccc3cc(NC(=O)C4CCOCC4)ncc3c2
C22H21FN2O2 No
Fc1ccc(F)c(c1)c2ccc3cc(NC(=O)C4CC4)ncc3c2
C19H14F2N2O No
Cc1ccc(NC(=O)N2CCCC2)cc1c3ccc4cc(NC(=O)C5CC5)ncc4c3
C25H26N4O2 No
Cc1ccncc1c2ccc3cc(NC(=O)C4C[C@@H]4F)ncc3c2
C19H16FN3O No
COc1cc(ccc1Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)N4CCC(CC4)N5CCN(C)CC5
C30H40ClN7O3S No
Cc1cccc(Cl)c1c2ccc3cc(NC(=O)C4CC4)ncc3c2
C20H17ClN2O No
O=C(Nc1cc2ccc(Oc3cccnc3)cc2cn1)C4CC4
C18H15N3O2 No
Cc1cc(N)ncc1c2ccc3cc(NC(=O)C4CC4)ncc3c2
C19H18N4O No
OC1CCN(C1)c2ccc3cc(NC(=O)C4CC4)ncc3c2
C17H19N3O2 No
Cc1nc(N)ncc1c2ccc3cc(NC(=O)C4CC4)ncc3c2
C18H17N5O No
Cc1ccc(F)cc1c2ccc3cc(Nc4cc(CO)ccn4)ncc3c2
C22H18FN3O No
Fc1ccc(Cl)c(c1)c2cnc3cc(NC(=O)C4CC4)ncc3c2
C18H13ClFN3O No
Fc1cncc(c1)c2ccc3cc(NC(=O)C4CC4)ncc3c2
C18H14FN3O No
COc1cc(Nc2c(cnc3cc(c(OC)cc23)c4coc(CN5CCN(C)CC5)c4)C#N)c(Cl)cc1Cl
C28H27Cl2N5O3 No
Cc1ccc(cc1c2ccc3cc(NC(=O)C4CC4)ncc3c2)C(=O)N
C21H19N3O2 No
Cn1cc(cn1)c2ccc3cc(NC(=O)C4CC4)ncc3c2
C17H16N4O No
FC(F)Oc1ccc2cc(NC(=O)C3CC3)ncc2c1
C14H12F2N2O2 No
Cc1nc(cc2cnc(NC(=O)C3CC3)cc12)c4ccccc4Cl
C19H16ClN3O No
Fc1ccc(F)c(c1Cl)c2ccc3cc(NC(=O)C4CC4)ncc3c2
C19H13ClF2N2O No
Cc1ccnc(CO)c1c2ccc3cc(NC(=O)C4CC4)ncc3c2
C20H19N3O2 No
Clc1ccccc1c2ccc3cc(NC(=O)C4CC4)ncc3c2
C19H15ClN2O No
Cc1ccc(F)cc1c2cc3cnc(NC(=O)C4CC4)cc3cn2
C19H16FN3O No
Cc1ccc[n+]([O-])c1c2ccc3cc(NC(=O)C4CC4)ncc3c2
C19H17N3O2 No
Cc1ccc(F)cc1c2cc3cnc(NC(=O)C4CC4)cc3c(n2)c5cc[nH]n5
C22H18FN5O No
Cc1ccc(cc1C#Cc2cnc(C(=O)N)n2C)C(=O)Nc3ccc(CN4CCN(CC(=O)O)CC4)c(c3)C(F)(F)F
C29H29F3N6O4 No
O=C(Nc1cc2ccc(cc2cn1)c3cc[nH]n3)C4CC4
C16H14N4O No
Clc1ccccc1c2cc3cnc(NC(=O)C4CC4)cc3cn2
C18H14ClN3O No
Clc1ccccc1c2cc3cnc(NC(=O)C4CC4)cc3c(n2)C5CC5
C21H18ClN3O No
OCc1ccc(F)c(c1)c2ccc3cc(NC(=O)C4CC4)ncc3c2
C20H17FN2O2 No
Cc1ccncc1c2ccc3cc(NC(=O)C4CC4F)ncc3c2
C19H16FN3O No
CN1CCC(CC1)C(=O)Nc2ccc(C)c(c2)c3ccc4cc(NC(=O)C5CC5)ncc4c3
C27H30N4O2 No
Cc1ccc(cc1c2ccc3cc(NC(=O)C4CC4)ncc3c2)C#N
C21H17N3O No
CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35
C28H26N4O3 No
C[C@@H](O)c1nccc(C)c1c2ccc3cc(NC(=O)C4C[C@@H]4F)ncc3c2
C21H20FN3O2 No
CC(C)n1nc(C#Cc2cccc(NC(=O)c3cccc(c3)C(F)(F)F)c2)c4c(N)ncnc14
C24H19F3N6O No
Cc1cc(C)c(cn1)c2ccc3cc(NC(=O)C4CC4)ncc3c2
C20H19N3O No
Cc1ccnc([C@H](O)C(F)(F)F)c1c2ccc3cc(NC(=O)C4C[C@@H]4F)ncc3c2
C21H17F4N3O2 No
Cc1ncc(cc1F)c2ccc3cc(NC(=O)C4CC4)ncc3c2
C19H16FN3O No
Cc1ccc(NC(=O)C2CCC2)cc1c3ccc4cc(NC(=O)C5CC5)ncc4c3
C25H25N3O2 No
C[C@@H](CO)Cc1ccc2cc(NC(=O)C3CC3)ncc2c1
C17H20N2O2 No
Cc1ccc(F)cc1c2ccc3cc(NC(=O)C4CCNCC4)ncc3c2
C22H22FN3O No
Cc1cc(ncc1c2ccc3cc(NC(=O)C4C[C@@H]4F)ncc3c2)[C@H](N)C(F)(F)F
C21H18F4N4O No
CCS(=O)(=O)Nc1ccc(C)c(c1)c2ccc3cc(NC(=O)C4CC4)ncc3c2
C22H23N3O3S No
Oc1cc(ccc1F)c2ccc3cc(NC(=O)C4CC4)ncc3c2
C19H15FN2O2 No
OCc1ccc(Cl)c(c1)c2ccc3cc(NC(=O)C4CC4)ncc3c2
C20H17ClN2O2 No
Cc1cc(ncc1c2ccc3cc(NC(=O)C4CC4)ncc3c2)[C@@H](O)C(F)(F)F
C21H18F3N3O2 No
Cc1cc(Cl)ncc1c2ccc3cc(NC(=O)C4CC4)ncc3c2
C19H16ClN3O No
CN1CCC(CC1)Oc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc4cnc5ccccn45)cc2C(F)(F)F
C30H27F3N4O2 No
O=C(Nc1cc2ccc(cc2cn1)c3ccc[nH]3)C4CC4
C17H15N3O No
Cc1ccc(F)cc1c2cc3cnc(NC(=O)C4CC4)cc3c(CF)n2
C20H17F2N3O No
Cc1ccc(F)cc1c2ccc3c(Cl)c(NC(=O)C4CC4)ncc3c2
C20H16ClFN2O No
Cc1ccc(CO)cc1c2ccc3cc(NC(=O)C4CC4)ncc3c2
C21H20N2O2 No
COc1ccc(Cl)cc1c2ccc3cc(NC(=O)C4CC4)ncc3c2
C20H17ClN2O2 No
CCC(=O)Nc1cc2ccc(cc2cn1)c3cc(F)ccc3C
C19H17FN2O No
Cc1ccc2[nH]ncc2c1c3cc4cnc(NC(=O)[C@@H]5C[C@@H]5F)cc4cn3
C20H16FN5O No
CC(N(C)C)c1ccc(cc1)C(=O)Nc2ccc(C)c(c2)c3ccc4cc(NC(=O)C5CC5)ncc4c3
C31H32N4O2 No
COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(on4)C(C)(C)C(F)(F)F)c3)c2cc1OC
C24H22F3N5O5 No
O=C(Nc1cc2ccc(cc2cn1)c3cccc4[nH]ccc34)C5CC5
C21H17N3O No
Cc1ccc(F)cc1c2cc3cnc(NC(=O)C4CC4)cc3c(OC5CCNC5)n2
C23H23FN4O2 No
Cc1c(F)cncc1c2cc3cnc(NC(=O)[C@@H]4C[C@@H]4F)cc3cn2
C18H14F2N4O No
CN1CCN(Cc2ccc(NC(=O)c3cccc(c3)C#Cc4cnc5[nH]ncc5c4)cc2C(F)(F)F)CC1
C28H25F3N6O No
CN1C(=O)C(=Cc2cnc(Nc3cccc(CO)c3)nc12)c4c(Cl)cccc4Cl
C21H16Cl2N4O2 No
Clc1ccccc1c2cc3cnc(NC(=O)C4CC4)cc3c(Cl)n2
C18H13Cl2N3O No
Cc1ncnc(C)c1c2ccc3cc(NC(=O)C4CC4)ncc3c2
C19H18N4O No
COc1ccccc1n2c(cn3c4C(=O)NC(=O)N(C)c4nc23)c5cc(O)ccc5C
C22H19N5O4 No
CN1CCN(Cc2ccc(NC(=O)Nc3cc(C#Cc4cnc5cnccn45)n(C)n3)cc2C(F)(F)F)CC1
C26H26F3N9O No
Fc1cc(c2ccc3cc(NC(=O)C4CC4)ncc3c2)c5cn[nH]c5c1
C20H15FN4O No
Cc1ccc(cc1C#Cc2cnc3c(N)cccn23)C(=O)Nc4cc(cc(c4)C(F)(F)F)n5ccnc5
C27H19F3N6O No
Cc1ccc(NC(=O)N2CCOC(CO)C2)cc1c3ccc4cc(NC(=O)C5CC5)ncc4c3
C26H28N4O4 No
Cc1ccc(F)cc1c2cc3cnc(NC(=O)C4CC4)cc3c(n2)S(=O)(=O)C
C20H18FN3O3S No
Clc1ccccc1c2ccc3cc(Nc4ccccn4)ncc3c2
C20H14ClN3 No
C[C@H](O)c1nccc(C)c1c2ccc3cc(NC(=O)C4C[C@@H]4F)ncc3c2
C21H20FN3O2 No
CN1C(=O)C(=Cc2cnc(Nc3ccc(N)cc3)nc12)c4c(Cl)cccc4Cl
C20H15Cl2N5O No
Cc1ccc(cc1c2ccc3cc(NC(=O)C4CC4)ncc3c2)C(=O)NC5(C)COC5
C25H25N3O3 No
CN1C(=O)C(=Cc2cnc(Nc3cccc(O)c3)nc12)c4c(Cl)cccc4Cl
C20H14Cl2N4O2 No
Cc1ccncc1c2ccc3cc(NC(=O)C4CCO4)ncc3c2
C19H17N3O2 No
Cc1ccc(NC(=O)N2CCS(=O)(=O)CC2)cc1c3ccc4cc(NC(=O)C5CC5)ncc4c3
C25H26N4O4S No
Cc1ccc(NC(=O)N2CCC[C@@H]2CO)cc1c3ccc4cc(NC(=O)C5CC5)ncc4c3
C26H28N4O3 No
Oc1ccc(Cl)c(c1)c2ccc3cc(NC(=O)C4CC4)ncc3c2
C19H15ClN2O2 No
Cc1ccc(F)cc1c2ccc3c(F)c(NC(=O)C4CC4)ncc3c2
C20H16F2N2O No
Cc1cccc(F)c1c2ccc3cc(NC(=O)C4CC4)ncc3c2
C20H17FN2O No
C(N1CCC(CC1)Nc2ccc3[nH]nc(c4nc5cc(ccc5[nH]4)N6CCC(CC6)N7CCCCC7)c3c2)c8ccccc8
C36H44N8 No
OCCOc1ccc2cc(NC(=O)C3CC3)ncc2c1
C15H16N2O3 No
OC1(CCCC1)c2ccc3cc(NC(=O)C4CC4)ncc3n2
C17H19N3O2 No
Fc1cnc(C#N)c(c1)c2ccc3cc(NC(=O)C4CC4)ncc3c2
C19H13FN4O No
Cc1cc(F)ccc1c2ccc3cc(NC(=O)C4CC4)ncc3c2
C20H17FN2O No
O[C@H]1CCCC1Oc2ccc3cc(NC(=O)C4CC4)ncc3c2
C18H20N2O3 No
Cc1ccc(NC(=O)C2CCOC2)cc1c3ccc4cc(NC(=O)C5CC5)ncc4c3
C25H25N3O3 No
Clc1ccc(NC(=O)C2CCOCC2)cc1c3ccc4cc(NC(=O)C5CC5)ncc4c3
C25H24ClN3O3 No
Clc1cccc(Oc2ccc3cc(NC(=O)C4CC4)ncc3c2)c1
C19H15ClN2O2 No
CN1C(=O)C(=Cc2cnc(Nc3cccc(COCC(O)CO)c3)nc12)c4c(Cl)cccc4Cl
C24H22Cl2N4O4 No
CO[C@H](C)C(=O)Nc1ccc(C)c(c1)c2ccc3cc(NC(=O)C4CC4)ncc3c2
C24H25N3O3 No
Cc1ccncc1c2ccc3cc(NC(=O)C4CC4(F)F)ncc3c2
C19H15F2N3O No
COc1cc(Nc2c(cnc3cc(c(OC)cc23)c4coc(CN5CCN(CC5)c6ccccc6)c4)C#N)c(Cl)cc1Cl
C33H29Cl2N5O3 No
CCOc1ccc2cc(NC(=O)C3CC3)ncc2c1
C15H16N2O2 No
COCCNC(=O)c1ccc(C)c(c1)c2ccc3cc(NC(=O)C4CC4)ncc3c2
C24H25N3O3 No
Cn1ncc2c(cccc12)c3ccc4cc(NC(=O)C5CC5)ncc4c3
C21H18N4O No
O[C@H]1COCC1Oc2ccc3cc(NC(=O)C4CC4)ncc3c2
C17H18N2O4 No
Cc1c(F)cc(NC(=O)C2CCC2)cc1c3ccc4cc(NC(=O)C5CC5)ncc4c3
C25H24FN3O2 No
Cc1cn(cn1)c2cc(NC(=O)c3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3)cc(c2)C(F)(F)F
C28H22F3N7O Yes
Cc1ccc(F)cc1c2ccc3cc(NC(=O)C(C)(C)C)ncc3c2
C21H21FN2O No
COC(=O)c1cc2cc(NCc3c(Cl)cccc3Cl)cnc2[nH]1
C16H13Cl2N3O2 No
Cc1c(F)c(ncc1c2ccc3cc(NC(=O)[C@@H]4C[C@@H]4F)ncc3c2)C(C)(C)O
C22H21F2N3O2 No
CC(C)Nc1ccc2cc(NC(=O)C3CC3)ncc2c1
C16H19N3O No
Cc1ccnc(CO)c1c2ccc3cc(NC(=O)[C@@H]4C[C@@H]4F)ncc3c2
C20H18FN3O2 No
Cc1cnc(CO)cc1c2ccc3cc(NC(=O)C4CC4)ncc3c2
C20H19N3O2 No
Cc1ccc(F)cc1c2ccc3cc(NC(=O)C4C[C@H]4F)ncc3c2
C20H16F2N2O No
Cc1ccc(CO)cc1c2cc3cnc(NC(=O)C4CC4)cc3cn2
C20H19N3O2 No
[O-][n+]1cc2cc(NC(=O)C3CC3)ncc2cc1c4ccccc4Cl
C18H14ClN3O2 No
CN1CCN(CC1)[C@H]2CCc3cc(ccc23)C(=O)Nc4ccc(C)c(Nc5nccc(n5)c6cccnc6)c4
C31H33N7O No
COc1ccc(F)cc1c2ccc3cc(NC(=O)C4CC4)ncc3c2
C20H17FN2O2 No
C[C@@H](O)Cn1cc(cn1)c2cnc(N)c3c(csc23)c4ccc(NC(=O)Nc5cccc(F)c5)cc4
C26H23FN6O2S No
O[C@H]1CCCCC1Oc2ccc3cc(NC(=O)C4CC4)ncc3c2
C19H22N2O3 No
COC(C)(C)C(=O)Nc1ccc(C)c(c1)c2ccc3cc(NC(=O)C4CC4)ncc3c2
C25H27N3O3 No
O=C(Nc1cc2ccc(Oc3ccccc3)cc2cn1)C4CC4
C19H16N2O2 No
COC(=O)c1cc2cc(NCc3cc(NC(=O)c4cc(cc(c4)C(F)(F)F)n5cnc(C)c5)ccc3C)cnc2[nH]1
C29H25F3N6O3 No
CC[C@@H](O)c1cc(C)c(cn1)c2ccc3cc(NC(=O)C4CC4)ncc3c2
C22H23N3O2 No
O=C(Nc1cc2cnc(cc2cn1)C3CCCCC3)C4CC4
C18H21N3O No
CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc4cnc5NC(=O)Nc5c4)cc2C(F)(F)F)CC1
C29H27F3N6O2 No
CC(C)Oc1ccc2cc(NC(=O)C3CC3)ncc2c1
C16H18N2O2 No
Cc1ccc(cc1c2ccc3cc(NC(=O)C4CC4)ncc3c2)C(=O)NC5(C)CCS(=O)(=O)C5
C26H27N3O4S No
CN1CCN(Cc2ccc(cc2)C(=O)Nc3ccc(C)c(c3)c4ccc5cc(NC(=O)C6CC6)ncc5c4)CC1
C33H35N5O2 No
CC(C)Oc1ccc(F)cc1c2ccc3cc(NC(=O)C4CC4)ncc3c2
C22H21FN2O2 No
Cc1ccc(F)cc1c2ccc3cc(NC(=O)CC4CC4)ncc3c2
C21H19FN2O No
Cc1ccc(F)cc1c2cc3cnc(NC(=O)C4CC4)cc3c[n+]2[O-]
C19H16FN3O2 No
Cc1cc(F)c(O)cc1c2ccc3cc(NC(=O)C4CC4)ncc3c2
C20H17FN2O2 No
Cc1ccncc1c2ccc3cc(Nc4cc(CO)ccn4)ncc3c2
C21H18N4O No
Cc1ccc(cc1c2ccc3cc(NC(=O)C4CC4)ncc3c2)C(=O)NC5CCOCC5
C26H27N3O3 No
Cc1ccc(F)cc1c2ccc3cc(NC(=O)C4CC4)ncc3c2
C20H17FN2O No
Cc1ccc(F)cc1c2cc3cnc(NC(=O)C4CC4)cc3c(C)n2
C20H18FN3O No
Cc1ccc(F)cc1c2cc3cnc(NC(=O)C4CC4)cc3c(NC5CCCC5)n2
C24H25FN4O No
Cc1ncc(NC(=O)C2CCOCC2)cc1c3ccc4cc(NC(=O)C5CC5)ncc4c3
C25H26N4O3 No
O=C(Nc1cc2ccc(cc2cn1)c3cccc4[nH]cnc34)C5CC5
C20H16N4O No
ClC(Cn1ncc2c(NCc3ccccc3Cl)ncnc12)c4ccc(Br)cc4
C20H16BrCl2N5 No
CN1C(=O)C(=Cc2cnc(Nc3ccc(NC(=O)CCN)cc3)nc12)c4c(Cl)cccc4Cl
C23H20Cl2N6O2 No
Cc1cc(ncc1c2ccc3cc(NC(=O)C4CC4)ncc3c2)C(C)(C)O
C22H23N3O2 No
Nc1cncc(c1)c2ccc3cc(NC(=O)C4CC4)ncc3c2
C18H16N4O No
Cc1cnc(C)c(c1)c2ccc3cc(NC(=O)C4CC4)ncc3c2
C20H19N3O No
Cc1ccc(cc1c2ccc3cc(NC(=O)C4CC4)ncc3c2)C(=O)NC5CCOC5
C25H25N3O3 No
Cc1cc(NC(=O)c2ccc(C)c(Nc3nccc(n3)c4cccnc4)c2)cc(c1)n5cnc(C)c5
C28H25N7O No
CC(CO)Cc1ccc2cc(NC(=O)C3CC3)ncc2c1
C17H20N2O2 No
Cc1ccc(cc1c2ccc3cc(NC(=O)C4CC4)ncc3c2)C(=O)NC5(CO)CCC5
C26H27N3O3 No
Clc1ccccc1C2=Cc3cnc(NC(=O)C4CC4)cc3C(=O)N2
C18H14ClN3O2 No
CNC(=O)c1ncc(C#Cc2cc(ccc2C)C(=O)Nc3ccc(CN4CCN(CCO)CC4)c(c3)C(F)(F)F)n1C
C30H33F3N6O3 No
CC(C)NC(=O)Nc1cc2ccc(cc2cn1)c3cc(F)ccc3C
C20H20FN3O No
Clc1ccncc1c2ccc3cc(NC(=O)C4CC4)ncc3c2
C18H14ClN3O No
Cc1ccc(F)cc1c2cc3cnc(NC(=O)C4CC4)cc3c(n2)c5cn[nH]c5
C22H18FN5O No
Cc1n[nH]c(C)c1c2ccc3cc(NC(=O)C4CC4)ncc3c2
C18H18N4O No
Cc1c(F)cncc1c2ccc3cc(NC(=O)[C@@H]4C[C@@H]4F)ncc3c2
C19H15F2N3O No
CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc4cncc5nccn45)cc2C(F)(F)F)CC1
C29H27F3N6O No
Cc1ccc(cc1c2ccc3cc(N)ncc3c2)C(=O)NC4(C)CCC4
C22H23N3O No
O=C(Nc1cc2ccc(cc2cn1)c3cccc4[nH]ncc34)C5CC5
C20H16N4O No
CN1CCN(Cc2ccc(NC(=O)c3ccc(C4CC4)c(c3)C#Cc5cnc6[nH]ncc6c5)cc2C(F)(F)F)CC1
C31H29F3N6O No
OC1CCN(CC1)c2ccc3cc(NC(=O)C4CC4)ncc3c2
C18H21N3O2 No
Cc1c[nH]nc1c2ccc3cc(NC(=O)C4CC4)ncc3c2
C17H16N4O No
Cc1ccc(F)cc1c2cc3cnc(NC(=O)C4CC4)cc3c(C)[n+]2[O-]
C20H18FN3O2 No
Cc1ccc(F)cc1c2cc3cnc(NC(=O)C4CC4)cc3c(n2)C#N
C20H15FN4O No
CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc4cnc5ncnn5c4)cc2C(F)(F)F)CC1
C28H26F3N7O No
Cc1ccc(F)cc1c2cc3cnc(NC(=O)C4CC4)cc3c(n2)N5CCNCC5
C23H24FN5O No
COc1cccc(Nc2cc3ccc(cc3cn2)c4cc(F)ccc4C)n1
C22H18FN3O No
Cn1nccc1c2ccc3cc(NC(=O)C4CC4)ncc3c2
C17H16N4O No
Cc1c(Cl)cccc1c2ccc3cc(NC(=O)C4CC4)ncc3c2
C20H17ClN2O No
C[C@H](CNC(=O)c1ccc(CN2CCN(C)CC2)cc1)Cc3ccc4cc(NC(=O)C5CC5)ncc4c3
C30H37N5O2 No
Cc1c(O)cncc1c2ccc3cc(NC(=O)C4CC4)ncc3c2
C19H17N3O2 No
CN1C(=O)C(=Cc2cnc(Nc3ccc(NCC(O)CO)cc3)nc12)c4c(Cl)cccc4Cl
C23H21Cl2N5O3 No
Cn1ccc(Oc2ccc3cc(NC(=O)C4CC4)ncc3c2)n1
C17H16N4O2 No
COc1cc2c(Oc3ccc(NC(=O)C4(CC4)C(=O)Nc5ccc(F)cc5)cc3F)ccnc2cc1OCCCN6CCOCC6
C34H34F2N4O6 No
Cc1ccc(F)cc1c2ccc3cc(NC(=O)C4CC4F)ncc3c2
C20H16F2N2O No
CC(C)n1nc(C#Cc2cccc(O)c2)c3c(N)ncnc13
C16H15N5O No
CCc1ccc(cc1C#Cc2cnc3[nH]ncc3c2)C(=O)Nc4ccc(CN5CCN(C)CC5)c(c4)C(F)(F)F
C30H29F3N6O No
O=C(Nc1cc2ccc(cc2cn1)c3cccc4[nH]nnc34)C5CC5
C19H15N5O No
CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc4cnc5[nH]nc(C)c5c4)cc2C(F)(F)F)CC1
C30H29F3N6O No
O=C(Nc1cc2ccc(cc2cn1)c3ccccn3)C4CC4
C18H15N3O No
CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc4cnc5[nH]nc(c6ccccc6)c5c4)cc2C(F)(F)F)CC1
C35H31F3N6O No
Cc1ccc(F)cc1c2ccc3cc(NC(=O)CC(F)(F)F)ncc3c2
C19H14F4N2O No
Fc1ccc(C#N)c(c1)c2ccc3cc(NC(=O)C4CC4)ncc3c2
C20H14FN3O No
Fc1cc(F)c(c(Cl)c1)c2ccc3cc(NC(=O)C4CC4)ncc3c2
C19H13ClF2N2O No
CN1CCN(CC1)C(=O)Nc2cc3ccc(cc3cn2)c4cc(F)ccc4C
C22H23FN4O No
Cc1cc(ncc1c2ccc3cc(NC(=O)C4C[C@@H]4F)ncc3c2)[C@@H](N)C(F)(F)F
C21H18F4N4O No
C[C@H]1CCC(=O)N1c2ccc3cc(NC(=O)C4C[C@@H]4F)ncc3c2
C18H18FN3O2 No
CN1CCN(CC1)c2cc(Nc3cc(C)[nH]n3)nc(Sc4ccc(NC(=O)C5CC5)cc4)n2
C23H28N8OS No
CC(C)N1CCN(CC1)C2CCc3cc(ccc23)C(=O)Nc4ccc(C)c(Nc5nccc(n5)c6cccnc6)c4
C33H37N7O No
CN1CCN(Cc2ccc(cc2C(F)(F)F)C(=O)Nc3ccc(C)c(c3)C#Cc4cnc5ccccn45)CC1
C30H28F3N5O No
CN1CCN(Cc2ccc(cc2)C(=O)Nc3ccc(C)c(c3)c4ccc5cc(N)ncc5c4)CC1
C29H31N5O No
C[C@@H](CNC(=O)c1ccc(CN2CCN(C)CC2)cc1)Cc3ccc4cc(NC(=O)C5CC5)ncc4c3
C30H37N5O2 No
Cc1ccc(F)cc1c2cc3cnc(NC(=O)C4CC4)cc3c(n2)C(C)(C)O
C22H22FN3O2 No
Cc1ccc2[nH]ncc2c1c3ccc4cc(NC(=O)C5CC5)ncc4c3
C21H18N4O No
Cc1cn(cn1)c2cc(F)cc(NC(=O)c3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3)c2
C27H22FN7O No
O=C(Nc1cc2ccc(cc2cn1)C3CCCCC3)C4CC4
C19H22N2O No
Cc1cc(ncc1c2cc3cnc(NC(=O)[C@@H]4C[C@@H]4F)cc3cn2)C(C)(C)O
C21H21FN4O2 No
Cc1ccncc1c2ccc3cc(NC(=O)[C@H]4C[C@H]4F)ncc3c2
C19H16FN3O No
CN1CCN(Cc2ccc(cc2)C(=O)Nc3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3)CC1
C29H31N7O Yes
Cc1ccc(O)cc1c2ccc3cc(NC(=O)C4CC4)ncc3c2
C20H18N2O2 No
O[C@@H]1COCC1Oc2ccc3cc(NC(=O)C4CC4)ncc3c2
C17H18N2O4 No
Cc1ccc(F)cc1c2ccc3cc(NC(=O)C4CC4c5ccccc5)ncc3c2
C26H21FN2O No
Cc1cc(F)c(F)cc1c2ccc3cc(NC(=O)C4CC4)ncc3c2
C20H16F2N2O No
CN(C)C(=O)Nc1cc2ccc(cc2cn1)c3cc(F)ccc3C
C19H18FN3O No
Cc1ccncc1c2ccc3cc(NC(=O)[C@@H]4C[C@@H]4F)ncc3c2
C19H16FN3O No
CCO[C@@H]1CC1C(=O)Nc2cc3ccc(cc3cn2)c4cnccc4C
C21H21N3O2 No
CN1CCN(Cc2ccc(cc2C(F)(F)F)C(=O)Nc3cnc(C)c(c3)c4ccc5cc(NC(=O)C6CC6)ncc5c4)CC1
C33H33F3N6O2 No
CN1CCN(CC1)C(=O)c2ccc(Nc3ncc4C=C(C(=O)N(C)c4n3)c5c(Cl)cccc5Cl)cc2
C26H24Cl2N6O2 No
COc1ccncc1c2ccc3cc(NC(=O)C4CC4)ncc3c2
C19H17N3O2 No
CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NC)ncn4)cc3)cc2C(F)(F)F)CC1
C26H30F3N7O2 No
Cc1ncc(CO)cc1c2ccc3cc(NC(=O)C4CC4)ncc3c2
C20H19N3O2 No
Cc1ccc(F)cc1c2cc(O)c3cc(NC(=O)C4CC4)ncc3n2
C19H16FN3O2 No
CN1CCN(Cc2ccc(cc2)c3cnc4[nH]cc(c5ccc6[nH]ccc6c5)c4c3)CC1
C27H27N5 No
CN1CCN(Cc2ccc(NC(=O)Nc3cc(C#Cc4cnc5cccnn45)n(C)n3)cc2C(F)(F)F)CC1
C26H26F3N9O No
Cc1cc(ccn1)C(=O)Nc2ccc(C)c(c2)c3ccc4cc(NC(=O)C5CC5)ncc4c3
C27H24N4O2 No
CCNC(=O)Nc1ncc2cc(ccc2c1F)c3cc(F)ccc3C
C19H17F2N3O No
CC(O)c1ccc(C)c(c1)c2ccc3cc(NC(=O)C4CC4)ncc3c2
C22H22N2O2 No
Nc1ccc(cn1)c2ccc3cc(NC(=O)C4CC4)ncc3c2
C18H16N4O No
CC(C)n1nc(\C=C\c2cccc(O)c2)c3c(N)ncnc13
C16H17N5O No
Cc1ccc(F)cc1c2cc3cnc(NC(=O)C4CC4)cc3c(n2)c5ccnn5C
C23H20FN5O No
COc1ccc(C)c(c1)c2ccc3cc(NC(=O)C4CC4)ncc3c2
C21H20N2O2 No
CCc1nc(cc2cnc(NC(=O)C3CC3)cc12)c4ccccc4Cl
C20H18ClN3O No
CN1C(=O)C(=Cc2cnc(Nc3ccc(OC4OC(CO)C(O)C(O)C4O)cc3)nc12)c5c(Cl)cccc5Cl
C26H24Cl2N4O7 No
CN1CCC(C1)c2ccc(cc2)C(=O)Nc3ccc(C)c(c3)c4ccc5cc(NC(=O)C6CC6)ncc5c4
C32H32N4O2 No
Fc1cc(C#N)c(cc1F)c2ccc3cc(NC(=O)C4CC4)ncc3c2
C20H13F2N3O No
Cc1cnccc1c2ccc3cc(NC(=O)C4CC4)ncc3c2
C19H17N3O No
Cc1nc(Nc2ncc(s2)C(=O)Nc3c(C)cccc3Cl)cc(n1)N4CCN(CCO)CC4
C22H26ClN7O2S Yes
Cc1ccc(NC(=O)N2CCOCC2)cc1c3ccc4cc(NC(=O)C5CC5)ncc4c3
C25H26N4O3 No
Cc1cc[n+]([O-])cc1c2ccc3cc(NC(=O)C4CC4)ncc3c2
C19H17N3O2 No
Cc1ncc(F)cc1c2ccc3cc(NC(=O)C4CC4)ncc3c2
C19H16FN3O No
Cc1ccc(cc1c2ccc3cc(NC(=O)C4CC4)ncc3c2)C(=O)NC5CCC5
C25H25N3O2 No
CN1CCN(Cc2ccc(NC(=O)Nc3cc(C#Cc4cncc5nccn45)n(C)n3)cc2C(F)(F)F)CC1
C26H26F3N9O No
Cc1cc(CO)cc(Nc2cc3ccc(cc3cn2)c4cc(F)ccc4C)n1
C23H20FN3O No
Cc1ccnc(C)c1c2ccc3cc(NC(=O)C4CC4)ncc3c2
C20H19N3O No
Cc1cc(ncc1c2ccc3cc(NC(=O)[C@@H]4C[C@@H]4F)ncc3c2)C(C)(C)O
C22H22FN3O2 No
Cc1ccc(Cl)cc1c2ccc3cc(NC(=O)C4CC4)ncc3c2
C20H17ClN2O No
Cc1cc(ccc1c2ccc3cc(NC(=O)C4CC4)ncc3c2)C(C)(C)O
C23H24N2O2 No
CC(C)OC(=O)Nc1cc2ccc(cc2cn1)c3cc(F)ccc3C
C20H19FN2O2 No
Cc1cccnc1c2ccc3cc(NC(=O)C4CC4)ncc3c2
C19H17N3O No
CN1CCC(CC1)C(=O)Nc2cc3ccc(cc3cn2)c4cnccc4C
C22H24N4O No
Cc1nc(Cl)ncc1c2ccc3cc(NC(=O)C4CC4)ncc3c2
C18H15ClN4O No
O[C@@H]1CCCCC1Oc2ccc3cc(NC(=O)C4CC4)ncc3c2
C19H22N2O3 No
C[C@H](O)c1cc(C)c(cn1)c2ccc3cc(NC(=O)C4CC4)ncc3c2
C21H21N3O2 No
C[C@@H](O)c1cc(C)c(cn1)c2ccc3cc(NC(=O)C4CC4)ncc3c2
C21H21N3O2 No
Clc1ccccc1Oc2ccc3cc(NC(=O)C4CC4)ncc3c2
C19H15ClN2O2 No
Cc1nccnc1c2ccc3cc(NC(=O)C4CC4)ncc3c2
C18H16N4O No
O=C(Nc1cc2ccc(cc2cn1)c3ccncc3)C4CC4
C18H15N3O No
Cc1ccc(NC(=O)C2CCOCC2)cc1c3ccc4cc(NC(=O)C5CC5)ncc4c3
C26H27N3O3 No
O=C(Nc1cc2ccc(OC3CCC3)cc2cn1)C4CC4
C17H18N2O2 No
Cc1ccccc1c2ccc3cnc(NC(=O)C4CC4)cc3c2
C20H18N2O No
Clc1cccc(Cl)c1c2ccc3cc(Nc4ccnc(n4)N5CCOCC5)ncc3c2
C23H19Cl2N5O No
In [12]:
print(len(known_drugs))

6
In [13]:
import rdkit
In [14]:
from rdkit import Chem
from rdkit.Chem import AllChem
In [ ]:
for m in known_drugs:
    print(m[0],m[1][0]['chemblId'])

CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc4cnc5cccnn45)cc2C(F)(F)F)CC1 CHEMBL1171837
COc1cc(Nc2c(cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)C#N)c(Cl)cc1Cl CHEMBL288441
CNC(=O)c1ccccc1Sc2ccc3c(\C=C\c4ccccn4)n[nH]c3c2 CHEMBL1289926
Cc1cn(cn1)c2cc(NC(=O)c3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3)cc(c2)C(F)(F)F CHEMBL255863
CN1CCN(Cc2ccc(cc2)C(=O)Nc3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3)CC1 CHEMBL941
Cc1nc(Nc2ncc(s2)C(=O)Nc3c(C)cccc3Cl)cc(n1)N4CCN(CCO)CC4 CHEMBL1421
In [30]:
known_drug_smiles = []
known_drug_smiles = []

for m in known_drugs:
    print("HA")
    print(len(chembl.drug))
    for d in range(len(chembl.drug)):
        # print(d)
        # print(chembl.drug[d]['molecule_chembl_id'])
        # print(m[1][0]['chemblId'])
        if chembl.drug[d]['molecule_chembl_id'] == m[1][0]['chemblId']:
            print(chembl.drug[d]['molecule_synonyms'][1]['molecule_synonym'])
            print(m[0])
            known_drug_smiles.append(m[0])
            known_drug_names.append(chembl.drug[d]['molecule_synonyms'][1]['molecule_synonym'])

HA
11542
Ponatinib
CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc4cnc5cccnn45)cc2C(F)(F)F)CC1
HA
11542
Bosutinib
COc1cc(Nc2c(cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)C#N)c(Cl)cc1Cl
HA
11542
AG-13736
CNC(=O)c1ccccc1Sc2ccc3c(\C=C\c4ccccn4)n[nH]c3c2
HA
11542
Nilotinib
Cc1cn(cn1)c2cc(NC(=O)c3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3)cc(c2)C(F)(F)F
HA
11542
Imatinib
CN1CCN(Cc2ccc(cc2)C(=O)Nc3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3)CC1
HA
11542
BMS-354825-03
Cc1nc(Nc2ncc(s2)C(=O)Nc3c(C)cccc3Cl)cc(n1)N4CCN(CCO)CC4
In [33]:
from rdkit.Chem import Draw
mols = []
print(len(known_drug_smiles))
for d in known_drug_smiles:
    print(d)
    m = Chem.MolFromSmiles(d)
    AllChem.Compute2DCoords(m)
    mols.append(m)
print(len(mols))    
img = Draw.MolsToGridImage(mols, molsPerRow=3,legends=known_drug_names) 
img.save("ABL-drugs.png")

6
CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc4cnc5cccnn45)cc2C(F)(F)F)CC1
COc1cc(Nc2c(cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)C#N)c(Cl)cc1Cl
CNC(=O)c1ccccc1Sc2ccc3c(\C=C\c4ccccn4)n[nH]c3c2
Cc1cn(cn1)c2cc(NC(=O)c3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3)cc(c2)C(F)(F)F
CN1CCN(Cc2ccc(cc2)C(=O)Nc3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3)CC1
Cc1nc(Nc2ncc(s2)C(=O)Nc3c(C)cccc3Cl)cc(n1)N4CCN(CCO)CC4
6
In [ ]: