lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CC=C(c2cn(S(=O)(=O)c3cccc4ccccc34)c3ccc(F)cc23)CC1
InChIKey: CGSFFLVTUXMRJK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in CHO cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 420.51, ALogP 4.89, HBA 4, HBD 0, PSA 42.31, QED 0.47
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCC(=O)N1)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)C(=O)O
InChIKey: IZLXAWQWXOHDBE-KDOBAAJNSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P35347
Assay: In vitro effective concentration for mouse corticotropin releasing factor 1 receptor
Measurement: EC50 = 48.1 nM (pChEMBL 7.320000171661377)
Descriptors: MW 4662.49
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCC(=O)N1)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)C(=O)O
InChIKey: IURFPAFMSNXKDJ-ZULLFCQYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P35347
Assay: In vitro effective concentration for mouse corticotropin releasing factor 1 receptor
Measurement: EC50 = 78.4 nM (pChEMBL 7.110000133514404)
Descriptors: MW 4712.55
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCC(=O)N1)[C@@H](C)CC)[C@@H](C)CC)C(C)C)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)C(=O)O
InChIKey: MIQMXHBUVJQRJU-ITUCDHTQSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P35347
Assay: In vitro effective concentration for mouse corticotropin releasing factor 1 receptor
Measurement: EC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 4614.44
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCC(=O)N1)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)C(=O)O
InChIKey: HCVAKFSHSKIFAJ-DIRGZSKQSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P35347
Assay: In vitro effective concentration for mouse corticotropin releasing factor 1 receptor
Measurement: EC50 = 187.5 nM (pChEMBL 6.730000019073486)
Descriptors: MW 4717.52
Compound (SMILES): C[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(F)cc3Cl)cc2O1
InChIKey: YLJMKXLFAWWGMK-HXUWFJFHSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity against human PPARdelta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 394.83, ALogP 4.5, HBA 4, HBD 1, PSA 64.99, QED 0.7
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCC(=O)N1)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)C(=O)O
InChIKey: MMKRHRJIIWDURM-WALAHJQGSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P35347
Assay: In vitro effective concentration for mouse corticotropin releasing factor 1 receptor
Measurement: EC50 = 220.5 nM (pChEMBL 6.659999847412109)
Descriptors: MW 4645.41
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)Cc2c(-c3ccc(Cl)cc3)nc3ccc(Cl)cn23)C1
InChIKey: RRWKQWNTMGJLLA-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibitory concentration against peripheral benzodiazepine receptor of rat cerebral cortex
Measurement: IC50 = 35.16 nM (pChEMBL 7.449999809265137)
Descriptors: MW 460.36, ALogP 4.65, HBA 5, HBD 0, PSA 63.91, QED 0.52
Compound (SMILES): CC(C(=O)N(C)Cc1ccccc1)c1c(-c2ccc(Cl)cc2)nc2c(Cl)cc(Cl)cn12
InChIKey: LVIGBEQRSIXYGL-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibitory concentration against peripheral benzodiazepine receptor of rat cerebral cortex
Measurement: IC50 = 9885.53 nM (pChEMBL 5)
Descriptors: MW 472.8, ALogP 6.72, HBA 3, HBD 0, PSA 37.61, QED 0.32
Compound (SMILES): CCCCCCN(CCCCCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2c(Cl)cc(Cl)cn12
InChIKey: BOBCQLFUKNPOFG-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibitory concentration against peripheral benzodiazepine receptor of rat cerebral cortex
Measurement: IC50 = 376.7 nM (pChEMBL 6.420000076293945)
Descriptors: MW 522.95, ALogP 8.49, HBA 3, HBD 0, PSA 37.61, QED 0.21
Compound (SMILES): NCC#Cc1cccnc1
InChIKey: BGKUWZFWNZFRMO-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Time dependent inhibition of CYP2A6 in human microsomes assessed as reduction in enzyme-mediated coumarin 7-hydroxylation by measuring inactivation constant at 0.7 to 10 times IC50 in presence of glucose-6-phosphate, glucose-6-phosphate dehydrogenase and NADPH-generating system by fluorometry
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 132.17, ALogP 0.39, HBA 2, HBD 1, PSA 38.91, QED 0.52
Compound (SMILES): CN(C)CC#Cc1cccnc1
InChIKey: OFJZYKKOFXREQZ-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6
Measurement: Ki = 22700 nM (pChEMBL 4.639999866485596)
Descriptors: MW 160.22, ALogP 0.99, HBA 2, HBD 0, PSA 16.13, QED 0.57
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCC(=O)N1)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)C(=O)O
InChIKey: XBVMCUAYUPEQRK-RPIJKSDZSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P35347
Assay: In vitro effective concentration for mouse corticotropin releasing factor 1 receptor
Measurement: EC50 = 52.2 nM (pChEMBL 7.28000020980835)
Descriptors: MW 4618.44
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCC(=O)N1)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)C(=O)O
InChIKey: QGRFNNSYMSJYFQ-FRDJYEEVSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P35347
Assay: In vitro effective concentration for mouse corticotropin releasing factor 1 receptor
Measurement: EC50 = 162.5 nM (pChEMBL 6.789999961853027)
Descriptors: MW 4594.45
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCC(=O)N1)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)C(=O)O
InChIKey: DOVZPCMHYTWBGR-TVWGFNMKSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P35347
Assay: In vitro effective concentration for mouse corticotropin releasing factor 1 receptor
Measurement: EC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 4594.45
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCC(=O)N1)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)C(=O)O
InChIKey: SCXOFLCRYIJUTG-VMMLKCRUSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P35347
Assay: In vitro effective concentration for mouse corticotropin releasing factor 1 receptor
Measurement: EC50 = 98.4 nM (pChEMBL 7.010000228881836)
Descriptors: MW 4667.51
Compound (SMILES): FC(F)(F)c1ccc(/C=C\c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIKey: YWZOTDCCYHOIST-UPHRSURJSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for estrogen receptor (ER) alpha of MCF-7 cell cytosol incubated with 2 nM [3H]estradiol
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 384.24, ALogP 6.91, HBA 0, HBD 0, PSA 0, QED 0.39
Compound (SMILES): COc1cc(/C=C\c2ccc(F)cc2)cc(OC)c1
InChIKey: BXIQOACOSDGVBH-ARJAWSKDSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for estrogen receptor (ER) alpha of MCF-7 cell cytosol incubated with 2 nM [3H]estradiol
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 258.29, ALogP 4.01, HBA 2, HBD 0, PSA 18.46, QED 0.77
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCC(=O)N1)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)C(=O)O
InChIKey: VJGDQWRFKHLQDY-POEQMZABSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P35347
Assay: In vitro effective concentration for mouse corticotropin releasing factor 1 receptor
Measurement: EC50 = 403.5 nM (pChEMBL 6.389999866485596)
Descriptors: MW 4659.44
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCC(=O)N1)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)C(=O)O
InChIKey: MJFLIKNVKBTFEM-TYXXFJLLSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P35347
Assay: In vitro effective concentration for mouse corticotropin releasing factor 1 receptor
Measurement: EC50 = 188.5 nM (pChEMBL 6.71999979019165)
Descriptors: MW 4632.42
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCC(=O)N1)[C@@H](C)CC)[C@@H](C)CC)C(C)C)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)C(=O)O
InChIKey: BCEBLPIYXJPROM-MFQIIULBSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P35347
Assay: In vitro effective concentration for mouse corticotropin releasing factor 1 receptor
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 4630.44
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCC(=O)N1)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)C(=O)O
InChIKey: PDNJMGZTJKXUFL-RPMXMODKSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P35347
Assay: In vitro effective concentration for mouse corticotropin releasing factor 1 receptor
Measurement: EC50 = 107.5 nM (pChEMBL 6.96999979019165)
Descriptors: MW 4728.55
Compound (SMILES): CN1CCC[C@@H]1Cc1cn(S(=O)(=O)c2ccccc2)c2ccc(Cl)cc12
InChIKey: UKKAXWAHUHWUQF-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of human recombinant 5HT6 receptor expressed in CHO cells
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 388.92, ALogP 4.17, HBA 4, HBD 0, PSA 42.31, QED 0.67
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)Cc2c(-c3ccc(Cl)cc3)nc3c(Cl)cc(Cl)cn23)C1
InChIKey: BGLJZGMDUTWQNZ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibitory concentration against peripheral benzodiazepine receptor of rat cerebral cortex
Measurement: IC50 = 142.89 nM (pChEMBL 6.840000152587891)
Descriptors: MW 494.81, ALogP 5.31, HBA 5, HBD 0, PSA 63.91, QED 0.45
Compound (SMILES): c1cncc(-c2ccc(CN(Cc3ccc(-c4cccnc4)o3)Cc3ccc(-c4cccnc4)o3)o2)c1
InChIKey: ORRUGQHSIXFFQF-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 488.55, ALogP 6.85, HBA 7, HBD 0, PSA 81.33, QED 0.22
Compound (SMILES): CCCCN(CCCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2ccc(Cl)cn12
InChIKey: HKBISMPXKXOUHD-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibitory concentration against peripheral benzodiazepine receptor of rat cerebral cortex
Measurement: IC50 = 3.273 nM (pChEMBL 8.479999542236328)
Descriptors: MW 432.4, ALogP 6.28, HBA 3, HBD 0, PSA 37.61, QED 0.4
Compound (SMILES): NCc1ccc(-c2cccnc2)cc1
InChIKey: FUHDBJVMRRGFTR-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6 expressed in insect cell microsomes assessed as reduction in enzyme-mediated coumarin 7-hydroxylation
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 184.24, ALogP 2.21, HBA 2, HBD 1, PSA 38.91, QED 0.78
Compound (SMILES): Cc1cncc(-c2sccc2C)c1
InChIKey: FQIYCUHXINPNFT-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6 expressed in insect cell microsomes assessed as reduction in enzyme-mediated coumarin 7-hydroxylation
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 189.28, ALogP 3.43, HBA 2, HBD 0, PSA 12.89, QED 0.67
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCC(=O)N1)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)C(=O)O
InChIKey: AXLZBIVDKUWDCD-XQWFNMSYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P35347
Assay: In vitro effective concentration for mouse corticotropin releasing factor 1 receptor
Measurement: EC50 = 63.4 nM (pChEMBL 7.199999809265137)
Descriptors: MW 4751.59
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCC(=O)N1)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)C(=O)O
InChIKey: APYKGBJDFJTLPP-AJBJNSAWSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P35347
Assay: In vitro effective concentration for mouse corticotropin releasing factor 1 receptor
Measurement: EC50 = 67.9 nM (pChEMBL 7.170000076293945)
Descriptors: MW 4644.47
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCC(=O)N1)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)C(=O)O
InChIKey: BFRWTTHHSLAUBE-DDQHWCMSSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P35347
Assay: In vitro effective concentration for mouse corticotropin releasing factor 1 receptor
Measurement: EC50 = 311.5 nM (pChEMBL 6.510000228881836)
Descriptors: MW 4538.35
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCC(=O)N1)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)C(=O)O
InChIKey: JRVMFBJKDNBAHO-ZZQOYQQBSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P35347
Assay: In vitro effective concentration for mouse corticotropin releasing factor 1 receptor
Measurement: EC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 4628.47
Compound (SMILES): CCCCN(C)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2c(Cl)cc(Cl)cn12
InChIKey: DMYKDDKHSWCLSJ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibitory concentration against peripheral benzodiazepine receptor of rat cerebral cortex
Measurement: IC50 = 0.4498 nM (pChEMBL 9.350000381469727)
Descriptors: MW 424.76, ALogP 5.76, HBA 3, HBD 0, PSA 37.61, QED 0.5
Compound (SMILES): CCOc1ccc(/C=C\c2cc(OC)cc(OC)c2)cc1
InChIKey: KDXLDHCWXKUFFD-WAYWQWQTSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O02747
Assay: Binding affinity for aryl hydrocarbon receptor (AhR) of rabbit liver cytosol incubated with 0.2 nM [3H]-TCDD; Antagonist
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 284.36, ALogP 4.27, HBA 3, HBD 0, PSA 27.69, QED 0.74
Compound (SMILES): CCCCOc1ccc(/C=C\c2cc(OC)cc(OC)c2)cc1
InChIKey: DQKYFUQALKVCHH-SREVYHEPSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O02747
Assay: Binding affinity for aryl hydrocarbon receptor (AhR) of rabbit liver cytosol incubated with 0.2 nM [3H]-TCDD; Antagonist
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 312.41, ALogP 5.05, HBA 3, HBD 0, PSA 27.69, QED 0.5
Compound (SMILES): CNCc1ccc(-c2cccnc2)s1
InChIKey: ZSTXLHXHAPANSL-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 204.3, ALogP 2.53, HBA 3, HBD 1, PSA 24.92, QED 0.83
Compound (SMILES): O=C(Nc1nccs1)c1ncsc1-c1ccccc1
InChIKey: FWBDEQKUTAMDNZ-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory concentration required against Saccharomyces cerevisiae MetAP1 (330 nM) 
Measurement: IC50 = 3410 nM (pChEMBL 5.46999979019165)
Descriptors: MW 287.37, ALogP 3.52, HBA 5, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCC(=O)N1)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)C(=O)O
InChIKey: MGWSPJPTAQVOJD-XCVQSSOXSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P35347
Assay: In vitro effective concentration for mouse corticotropin releasing factor 1 receptor
Measurement: EC50 = 63.6 nM (pChEMBL 7.199999809265137)
Descriptors: MW 4678.49
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCC(=O)N1)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)C(=O)O
InChIKey: HDYYWUUHTPVVEU-AJBJNSAWSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P35347
Assay: In vitro effective concentration for mouse corticotropin releasing factor 1 receptor
Measurement: EC50 = 76.2 nM (pChEMBL 7.119999885559082)
Descriptors: MW 4644.47
Compound (SMILES): COC(Cc1scnc1C(=O)Nc1nccs1)C(C)C
InChIKey: NUXPWEUQTADDJU-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory concentration required against Saccharomyces cerevisiae MetAP1 (330 nM) 
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 311.43, ALogP 3.07, HBA 6, HBD 1, PSA 64.11, QED 0.89
Compound (SMILES): c1cncc(-c2cccs2)c1
InChIKey: ZHBLIWDUZHFSJW-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibitory concentration value against human cytochrome P-450 2A6
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 161.23, ALogP 2.81, HBA 2, HBD 0, PSA 12.89, QED 0.63
Compound (SMILES): c1cncc(-c2nccs2)c1
InChIKey: WPCSNGBKVXKBPU-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 162.22, ALogP 2.21, HBA 3, HBD 0, PSA 25.78, QED 0.64
Compound (SMILES): Cc1ccsc1-c1cccnc1
InChIKey: JIOQSJVEVFADJG-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibitory concentration value against human cytochrome P-450 2A6
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 175.26, ALogP 3.12, HBA 2, HBD 0, PSA 12.89, QED 0.65
Compound (SMILES): CCCCCCN(CCCCCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2ccc(Cl)cn12
InChIKey: GQCXMBKAWBPHMG-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibitory concentration against peripheral benzodiazepine receptor of rat cerebral cortex
Measurement: IC50 = 5.105 nM (pChEMBL 8.289999961853027)
Descriptors: MW 488.5, ALogP 7.84, HBA 3, HBD 0, PSA 37.61, QED 0.23
Compound (SMILES): CNc1ccc(-c2cccnc2)s1
InChIKey: OUEHWWLIEPNPDR-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibitory concentration value against human cytochrome P-450 2A6
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 190.27, ALogP 2.85, HBA 3, HBD 1, PSA 24.92, QED 0.79
Compound (SMILES): O=C(Cc1c(-c2ccc(Cl)cc2)nc2c(Cl)cc(Cl)cn12)N1CCN(Cc2ccccc2)CC1
InChIKey: AODGMTYFAOBOJW-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibitory concentration against peripheral benzodiazepine receptor of rat cerebral cortex
Measurement: IC50 = 20796.97 nM (pChEMBL 4.679999828338623)
Descriptors: MW 513.86, ALogP 5.85, HBA 4, HBD 0, PSA 40.85, QED 0.34
Compound (SMILES): CCCCN(C)C(=O)Cc1c(-c2ccccc2)nc2c(Cl)cc(Cl)cn12
InChIKey: DBLXVLNIJVMTAP-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibitory concentration against peripheral benzodiazepine receptor of rat cerebral cortex
Measurement: IC50 = 3.499 nM (pChEMBL 8.460000038146973)
Descriptors: MW 390.31, ALogP 5.11, HBA 3, HBD 0, PSA 37.61, QED 0.59
Compound (SMILES): Cc1ccsc1-c1ccc(F)nc1
InChIKey: RYGQGRAICBWYPW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as reduction in enzyme-mediated testosterone 6-hydroxylation in presence of NADPH-generating system, G6P and G6P dehydrogenase
Measurement: IC50 = 39080 nM (pChEMBL 4.409999847412109)
Descriptors: MW 193.25, ALogP 3.26, HBA 2, HBD 0, PSA 12.89, QED 0.63
Compound (SMILES): CNCc1ccc(-c2cccnc2)o1
InChIKey: MDGMPFRIYUFRRX-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 188.23, ALogP 2.06, HBA 3, HBD 1, PSA 38.06, QED 0.8
Compound (SMILES): CN(C)Cc1ccc(-c2cccnc2)s1
InChIKey: JWRCUDVXZUHOJA-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6
Measurement: Ki = 66500 nM (pChEMBL 4.179999828338623)
Descriptors: MW 218.32, ALogP 2.87, HBA 3, HBD 0, PSA 16.13, QED 0.79
Compound (SMILES): CN(C)Cc1ccc(-c2cccnc2)o1
InChIKey: PJHSLLRNPASXIS-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6
Measurement: Ki = 47200 nM (pChEMBL 4.329999923706055)
Descriptors: MW 202.26, ALogP 2.4, HBA 3, HBD 0, PSA 29.27, QED 0.76
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCC(=O)N1)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)C(=O)O
InChIKey: XYUPNXBTUPBQDO-OLTWCIOXSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P35347
Assay: In vitro effective concentration for mouse corticotropin releasing factor 1 receptor
Measurement: EC50 = 102.5 nM (pChEMBL 6.989999771118164)
Descriptors: MW 4694.49
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCC(=O)N1)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)C(=O)O
InChIKey: DWMUSKYWBWJLHJ-LMANMWKUSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P35347
Assay: In vitro effective concentration for mouse corticotropin releasing factor 1 receptor
Measurement: EC50 = 64.9 nM (pChEMBL 7.190000057220459)
Descriptors: MW 4668.45
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCC(=O)N1)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)C(=O)O
InChIKey: VYEQZGMQVJGJCU-LWRNIGAVSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P35347
Assay: In vitro effective concentration for mouse corticotropin releasing factor 1 receptor
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 4655.45
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCC(=O)N1)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)C(=O)O
InChIKey: DBJOWHZUIIDRLV-TYXXFJLLSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P35347
Assay: In vitro effective concentration for mouse corticotropin releasing factor 1 receptor
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 4632.42
Compound (SMILES): Cn1cnc(-c2cccnc2)c1
InChIKey: IMFKJIBLFGZFSW-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 159.19, ALogP 1.48, HBA 3, HBD 0, PSA 30.71, QED 0.63
Compound (SMILES): CC(C)Cc1scnc1C(=O)Nc1nccs1
InChIKey: VQLUDUNWIUFLFF-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory concentration required against Saccharomyces cerevisiae MetAP1 (330 nM) 
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 267.38, ALogP 3.05, HBA 5, HBD 1, PSA 54.88, QED 0.93
Compound (SMILES): CCCCc1scnc1C(=O)Nc1nccs1
InChIKey: VVCDBNAQUJGREL-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory concentration required against Saccharomyces cerevisiae MetAP1 (330 nM) 
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 267.38, ALogP 3.19, HBA 5, HBD 1, PSA 54.88, QED 0.9
Compound (SMILES): FC(F)(F)c1ccc(/C=C\c2cc(Cl)cc(Cl)c2)cc1
InChIKey: ISPYNXGXZRLLHM-UPHRSURJSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for estrogen receptor (ER) alpha of MCF-7 cell cytosol incubated with 2 nM [3H]estradiol
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 317.14, ALogP 6.18, HBA 0, HBD 0, PSA 0, QED 0.58
Compound (SMILES): COc1ccc(/C=C\c2cc(Cl)cc(Cl)c2)cc1
InChIKey: YDVZIQMQLZBUKX-IHWYPQMZSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O02747
Assay: Binding affinity for aryl hydrocarbon receptor (AhR) of rabbit liver cytosol incubated with 0.2 nM [3H]-TCDD; Antagonist
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 279.17, ALogP 5.17, HBA 1, HBD 0, PSA 9.23, QED 0.7
Compound (SMILES): Cc1ccsc1-c1cncc(Br)c1
InChIKey: APGMFUDNZZFAPS-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 254.15, ALogP 3.88, HBA 2, HBD 0, PSA 12.89, QED 0.75
Compound (SMILES): CCCCN(C(=O)Cc1c(-c2ccccc2)nc2c(Cl)cc(Cl)cn12)c1ccccc1
InChIKey: FGJLXSQONBXXOQ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibitory concentration against peripheral benzodiazepine receptor of rat cerebral cortex
Measurement: IC50 = 11.51 nM (pChEMBL 7.940000057220459)
Descriptors: MW 452.39, ALogP 6.68, HBA 3, HBD 0, PSA 37.61, QED 0.31
Compound (SMILES): COc1cc(-c2nc(O)c3ccsc3n2)cc(OC)c1OC
InChIKey: NVKGYPFTIJYUCG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P38936
Assay: Inhibitory concentration against human p21 proficient cell (p21+/+) proliferation
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 318.35, ALogP 3.09, HBA 7, HBD 1, PSA 73.7, QED 0.8
Compound (SMILES): O=S(=O)(NC1C2CCC1Cc1cc(/C=C/CN3CCOCC3)ccc1C2)c1ccc(Cl)s1
InChIKey: JLUUIRBCSWTDEQ-OWOJBTEDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 493.09, ALogP 4.22, HBA 5, HBD 1, PSA 58.64, QED 0.66
Compound (SMILES): CCCN(Cc1ccc([N+](=O)[O-])cc1)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2c(Cl)cc(Cl)cn12
InChIKey: PNYNMZGBFYRYDR-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibitory concentration against peripheral benzodiazepine receptor of rat cerebral cortex
Measurement: IC50 = 27.16 nM (pChEMBL 7.570000171661377)
Descriptors: MW 531.83, ALogP 6.85, HBA 5, HBD 0, PSA 80.75, QED 0.18
Compound (SMILES): COc1cc(-c2cc(Cl)c3c4c(sc3n2)CCCC4)cc(OC)c1OC
InChIKey: UIMPYSVWSPNGKH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P38936
Assay: Inhibitory concentration against human p21 proficient cell (p21+/+) proliferation
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 389.9, ALogP 5.52, HBA 5, HBD 0, PSA 40.58, QED 0.59
Compound (SMILES): COc1cc(-c2cc(OC)c3c4c(sc3n2)CCCC4)cc(OC)c1OC
InChIKey: QQKPNSCNVZJLQK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P38936
Assay: Inhibitory concentration against human p21 proficient cell (p21+/+) proliferation
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 385.49, ALogP 4.88, HBA 6, HBD 0, PSA 49.81, QED 0.63
Compound (SMILES): O=C1c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C(=O)N1CCN1CCCCC1)c64)C(=O)N(CCN1CCCCC1)C5=O
InChIKey: GEJMGGZVFDIQCA-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in JR8 cell extract by TRAP assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 612.73, ALogP 5.9, HBA 6, HBD 0, PSA 81.24, QED 0.13
Compound (SMILES): CCCCNC(=O)Cc1c(-c2ccc(Cl)cc2)nc2c(Cl)cc(Cl)cn12
InChIKey: YCVAXNAZPCCBEH-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibitory concentration against peripheral benzodiazepine receptor of rat cerebral cortex
Measurement: IC50 = 389.94 nM (pChEMBL 6.409999847412109)
Descriptors: MW 410.73, ALogP 5.42, HBA 3, HBD 1, PSA 46.4, QED 0.55
Compound (SMILES): FC(F)(F)c1ccc(/C=C/c2cc(Cl)cc(Cl)c2)cc1
InChIKey: ISPYNXGXZRLLHM-OWOJBTEDSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O02747
Assay: Binding affinity for aryl hydrocarbon receptor (AhR) of rabbit liver cytosol incubated with 0.2 nM [3H]-TCDD; Agonist
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 317.14, ALogP 6.18, HBA 0, HBD 0, PSA 0, QED 0.58
Compound (SMILES): COc1ccc(/C=C/c2cc(Cl)cc(Cl)c2)cc1
InChIKey: YDVZIQMQLZBUKX-NSCUHMNNSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for estrogen receptor (ER) alpha of MCF-7 cell cytosol incubated with 2 nM [3H]estradiol
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 279.17, ALogP 5.17, HBA 1, HBD 0, PSA 9.23, QED 0.7
Compound (SMILES): C[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(C4CCCCC4)cc3Cl)cc2O1
InChIKey: PJHBYEKCWVZKAI-AREMUKBSSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity against human PPARdelta
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 458.98, ALogP 6.4, HBA 4, HBD 1, PSA 64.99, QED 0.46
Compound (SMILES): CN1CCN(C2=Cn3cccc3Sc3sccc32)CC1
InChIKey: ACRDOIMNOGBPSA-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Inhibition of [3H]-SCH- 23390 binding to rat dopamine D1 receptor
Measurement: Ki = 4.91 nM (pChEMBL 8.3100004196167)
Descriptors: MW 303.46, ALogP 3.22, HBA 5, HBD 0, PSA 11.41, QED 0.8
Compound (SMILES): O=C(Cc1c(-c2ccc(Cl)cc2)nc2c(Cl)cc(Cl)cn12)Nc1ccccc1
InChIKey: WDMAUWGACDRLFF-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibitory concentration against peripheral benzodiazepine receptor of rat cerebral cortex
Measurement: IC50 = 19.91 nM (pChEMBL 7.699999809265137)
Descriptors: MW 430.72, ALogP 6.14, HBA 3, HBD 1, PSA 46.4, QED 0.42
Compound (SMILES): O=C(Cc1c(-c2ccc(Cl)cc2)nc2c(Cl)cc(Cl)cn12)NC1CCCCC1
InChIKey: COHJPHMQYOPHPC-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibitory concentration against peripheral benzodiazepine receptor of rat cerebral cortex
Measurement: IC50 = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 436.77, ALogP 5.95, HBA 3, HBD 1, PSA 46.4, QED 0.55
Compound (SMILES): COc1cc(-c2cc(N(C)C)c3c4c(sc3n2)CCCC4)cc(OC)c1OC
InChIKey: WJOGPRBSYFPMDL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P38936
Assay: Inhibitory concentration against human p21 proficient cell (p21+/+) proliferation
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 398.53, ALogP 4.93, HBA 6, HBD 0, PSA 43.82, QED 0.61
Compound (SMILES): FC(F)(F)c1cccc(/C=C/c2cc(Cl)cc(Cl)c2)c1
InChIKey: FVJGGSMODLJBMK-SNAWJCMRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for estrogen receptor (ER) alpha of MCF-7 cell cytosol incubated with 2 nM [3H]estradiol
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 317.14, ALogP 6.18, HBA 0, HBD 0, PSA 0, QED 0.58
Compound (SMILES): COc1cccc(/C=C/c2cc(Cl)cc(Cl)c2)c1
InChIKey: DKEUZBJTDBIIIQ-AATRIKPKSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for estrogen receptor (ER) alpha of MCF-7 cell cytosol incubated with 2 nM [3H]estradiol
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 279.17, ALogP 5.17, HBA 1, HBD 0, PSA 9.23, QED 0.7
Compound (SMILES): CN1CCN(C2=Cc3ccccc3Cn3cccc32)CC1
InChIKey: KCYDZGZXAVPYDV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Inhibition of [3H]ketanserin binding to rat 5-hydroxytryptamine 2A receptor
Measurement: Ki = 7.25 nM (pChEMBL 8.140000343322754)
Descriptors: MW 279.39, ALogP 2.6, HBA 3, HBD 0, PSA 11.41, QED 0.79
Compound (SMILES): CC(=O)OCC1(C)C(OC(C)=O)CCC2(C)C3C(=O)C4=C(O)OC(c5cccnc5)C=C4OC3(C)C(OC(C)=O)=CC12
InChIKey: OTULVINLEZVILJ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibitory activity against rat liver microsomal Acyl coenzyme A:cholesterol acyltransferase
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 581.62, ALogP 4.16, HBA 11, HBD 1, PSA 147.55, QED 0.39
Compound (SMILES): O=C(Cc1c(-c2ccccc2)nc2c(Cl)cc(Cl)cn12)N1CCc2ccccc2C1
InChIKey: SRFABXYYYLFIHZ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from peripheral benzodiazepine receptor of rat cerebral cortex
Measurement: Ki = 23.64 nM (pChEMBL 7.630000114440918)
Descriptors: MW 436.34, ALogP 5.44, HBA 3, HBD 0, PSA 37.61, QED 0.43