lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccc(Cl)c(Cl)c1
InChIKey: QEKJEYIXQCJHHA-XGTKUTNFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 515.44, ALogP 4.06, HBA 5, HBD 3, PSA 82.03, QED 0.57
Compound (SMILES): COc1ccccc1Oc1ccccc1CN1CCC2(CC1)CCN(C(=O)c1ccc(Cl)cc1)CC2
InChIKey: FVIRTVGXWNRAMY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of wild type human ERG expressed in CHOK1 cells by whole-cell plate-based electrophysiology
Measurement: IC50 = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 505.06, ALogP 6.66, HBA 4, HBD 0, PSA 42.01, QED 0.38
Compound (SMILES): Cc1cc(C)n(-c2cc(NC(=O)CCN(C)C)nc(-c3ccc(C)o3)n2)n1
InChIKey: AACWUFIIMOHGSO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-ZM 241385 from rat adenosine A2A receptor expressed in CHO cell membrane
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 368.44, ALogP 2.74, HBA 7, HBD 1, PSA 89.08, QED 0.72
Compound (SMILES): Cc1cc(C)n(-c2cc(NC(=O)CN3CC[C@H](CN(C)C)C3)nc(-c3ccc(C)o3)n2)n1
InChIKey: UAAYMUFGVDVSAW-GOSISDBHSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-ZM 241385 from rat adenosine A2A receptor expressed in CHO cell membrane
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 437.55, ALogP 2.67, HBA 8, HBD 1, PSA 92.32, QED 0.61
Compound (SMILES): Cc1cc(C)n(-c2cc(NC(=O)CN3CC[C@@H](CN(C)C)C3)nc(-c3ccc(C)o3)n2)n1
InChIKey: UAAYMUFGVDVSAW-SFHVURJKSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-ZM 241385 from rat adenosine A2A receptor expressed in CHO cell membrane
Measurement: Ki = 27.8 nM (pChEMBL 7.559999942779541)
Descriptors: MW 437.55, ALogP 2.67, HBA 8, HBD 1, PSA 92.32, QED 0.61
Compound (SMILES): CCN(CC)[C@H]1CCN(CC(=O)Nc2cc(-n3nc(C)cc3C)nc(-c3ccc(C)o3)n2)C1
InChIKey: RZWNFRXLFHITKC-IBGZPJMESA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-ZM 241385 from rat adenosine A2A receptor expressed in CHO cell membrane
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 451.58, ALogP 3.2, HBA 8, HBD 1, PSA 92.32, QED 0.56
Compound (SMILES): COc1ccc2c(C(=O)C3C(C)(C)C3(C)C)cn(CCN3CCOCC3)c2c1
InChIKey: AMKZZDIDSQZZBA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 384.52, ALogP 3.85, HBA 5, HBD 0, PSA 43.7, QED 0.71
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccc(Cl)cc1
InChIKey: TXKIESIEWNDVGJ-XGTKUTNFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 480.99, ALogP 3.41, HBA 5, HBD 3, PSA 82.03, QED 0.62
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1CCC2(CCN(Cc3ccccc3Oc3ccccc3)CC2)CC1
InChIKey: CSMSBZWRUZAKQB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity at CCR8 receptor
Measurement: IC50 = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 475.03, ALogP 6.65, HBA 3, HBD 0, PSA 32.78, QED 0.41
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: IRIFESWSRQBRPW-CKWXOEDFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN9.10 cells
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 1092.15
Compound (SMILES): CCN[C@H]1CCN(CC(=O)Nc2cc(-n3nc(C)cc3C)nc(-c3ccc(C)o3)n2)C1
InChIKey: KMMAIJQUGOQJIO-KRWDZBQOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-ZM 241385 from rat adenosine A2A receptor expressed in CHO cell membrane
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 423.52, ALogP 2.47, HBA 8, HBD 2, PSA 101.11, QED 0.6
Compound (SMILES): COc1cccc(C(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)c1
InChIKey: MCVSUAXKBBAXPV-RDGDOILBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 476.57, ALogP 2.76, HBA 6, HBD 3, PSA 91.26, QED 0.61
Compound (SMILES): O=C(C[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: WHVZIWQDQZCJNA-CKOLPEQWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 2.03 nM (pChEMBL 8.6899995803833)
Descriptors: MW 546.62, ALogP -1.33, HBA 10, HBD 7, PSA 172.18, QED 0.23
Compound (SMILES): O=C(C[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: WHVZIWQDQZCJNA-GTJAIGCRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 546.62, ALogP -1.33, HBA 10, HBD 7, PSA 172.18, QED 0.23
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: LWOMHJBSXPGKKS-REAJPLCASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to delta opioid receptor (unknown origin)
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 1078.12
Compound (SMILES): COc1cccc(-c2oc3ccccc3c(=O)c2O)c1
InChIKey: GYLGASXCHFNKHD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 268.27, ALogP 3.17, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N(C)Cc1ccccc1
InChIKey: GYOWORZEZSLHIN-NATPVWCTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cells
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 956.16, ALogP 3, HBA 9, HBD 8, PSA 248.16, QED 0.05
Compound (SMILES): Cc1cc(C)n(-c2cc(NC(=O)CN3CC[C@H](N(C)C)C3)nc(-c3ccc(C)o3)n2)n1
InChIKey: FJQPCZJPOCTEEK-KRWDZBQOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-ZM 241385 from rat adenosine A2A receptor expressed in CHO cell membrane
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 423.52, ALogP 2.42, HBA 8, HBD 1, PSA 92.32, QED 0.65
Compound (SMILES): COCCNC(=O)c1cccc2cc(Oc3ccnc4cc(OC)c(OC)cc34)ccc12
InChIKey: LYFBDMFXIXDJSD-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 432.48, ALogP 4.57, HBA 6, HBD 1, PSA 78.91, QED 0.41
Compound (SMILES): COCCCNC(=O)c1cccc2cc(Oc3ccnc4cc(OC)c(OC)cc34)ccc12
InChIKey: VGXCATLWCWFSPS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 446.5, ALogP 4.96, HBA 6, HBD 1, PSA 78.91, QED 0.37
Compound (SMILES): COC[C@H]1OC(=O)/C(=C/N(CCO)C(C)(C)C)C2=C(O)C(=O)C3=C([C@H](OC(C)=O)C[C@]4(C)[C@@H](O)CC[C@@H]34)[C@]21C
InChIKey: GLCMDXVOFNDXMC-DISLKRJHSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 547.65, ALogP 2.35, HBA 10, HBD 3, PSA 142.83, QED 0.33
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(C(=O)NCC(F)(F)F)cccc4c3)c2cc1OC
InChIKey: RBZINWUMPZNWCZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 456.42, ALogP 5.49, HBA 5, HBD 1, PSA 69.68, QED 0.42
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(C(=O)NC5CCCC5)cccc4c3)c2cc1OC
InChIKey: KEGATCOFPMKYRA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 442.52, ALogP 5.87, HBA 5, HBD 1, PSA 69.68, QED 0.4
Compound (SMILES): CCCNC(=O)c1cccc2cc(Oc3ccnc4cc(OC)c(OC)cc34)ccc12
InChIKey: YHYJQEMFCWJMSJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 416.48, ALogP 5.34, HBA 5, HBD 1, PSA 69.68, QED 0.44
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(C(=O)NC5(C)CC5)cccc4c3)c2cc1OC
InChIKey: IZZAJZCFAZXNDC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 428.49, ALogP 5.48, HBA 5, HBD 1, PSA 69.68, QED 0.44
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(C(=O)NC5CCC5)cccc4c3)c2cc1OC
InChIKey: BYYYCNUDMZSOGS-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 428.49, ALogP 5.48, HBA 5, HBD 1, PSA 69.68, QED 0.44
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3cccc(O)c23)C1(C)C
InChIKey: BRXJBOGZEFKWPQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 355.48, ALogP 4.64, HBA 4, HBD 1, PSA 51.46, QED 0.81
Compound (SMILES): COc1ccc2c(c1)c(C(=O)C1C(C)(C)C1(C)C)cn2CCN1CCOCC1
InChIKey: LXIGKLBRCLUENK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki > 3467.37 nM (pChEMBL 5.460000038146973)
Descriptors: MW 384.52, ALogP 3.85, HBA 5, HBD 0, PSA 43.7, QED 0.71
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3cc(S(C)(=O)=O)ccc23)C1(C)C
InChIKey: SSCUOGWLEYLSCI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 417.57, ALogP 4.34, HBA 5, HBD 0, PSA 65.37, QED 0.68
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3cc(C(F)(F)F)ccc23)C1(C)C
InChIKey: JENDDWCJIPEZSM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 69.18 nM (pChEMBL 7.159999847412109)
Descriptors: MW 407.48, ALogP 5.95, HBA 3, HBD 0, PSA 31.23, QED 0.59
Compound (SMILES): C=C1C(=O)O[C@H]2[C@H]1[C@@H](O)CC(=C)[C@@H]1CC(=O)[C@@H](C)[C@H]21
InChIKey: YGMIBVIKXJJQQJ-MSOSQAFRSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 262.3, ALogP 1.25, HBA 4, HBD 1, PSA 63.6, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3ccc4ncsc4c32)cc1
InChIKey: WZAQPWKZSBDCHK-UHFFFAOYSA-N
Target: CDK1/Cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK1/cyclinA expressed in Baculovirus infected Sf9 cells using Biotin-aminohexyl-Ala-Arg-Arg-Pro-Met-Ser-Pro-Lys-LysLys-Ala-CONH2 as substrate measured after 30 to 60 mins in presence of [gamma-32P]ATP by scintillation counting method
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 373.42, ALogP 1.71, HBA 7, HBD 3, PSA 126.54, QED 0.6
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(C(=O)NC(C)C)cccc4c3)c2cc1OC
InChIKey: REKQXOMQYIHNKM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 416.48, ALogP 5.34, HBA 5, HBD 1, PSA 69.68, QED 0.46
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(C(=O)NC(C)(C)C)cccc4c3)c2cc1OC
InChIKey: BVNOQDUIZJMQNL-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 430.5, ALogP 5.73, HBA 5, HBD 1, PSA 69.68, QED 0.44
Compound (SMILES): CCNC(=O)c1cccc2cc(Oc3ccnc4cc(OC)c(OC)cc34)ccc12
InChIKey: BEVPJXUTHBNTLS-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 402.45, ALogP 4.95, HBA 5, HBD 1, PSA 69.68, QED 0.49
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(C(=O)NC5CC5)cccc4c3)c2cc1OC
InChIKey: ZATGFXTWDKIEKC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 414.46, ALogP 5.09, HBA 5, HBD 1, PSA 69.68, QED 0.48
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCN3CCOCC3)c3cc(O)ccc23)C1(C)C
InChIKey: YKPXWJVHLHTGOJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 370.49, ALogP 3.54, HBA 5, HBD 1, PSA 54.7, QED 0.82
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCN3CCOCC3)c3ccc(O)cc23)C1(C)C
InChIKey: KPXCICWDVOJCEZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 370.49, ALogP 3.54, HBA 5, HBD 1, PSA 54.7, QED 0.82
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3cc(Br)ccc23)C1(C)C
InChIKey: KGRNLURBZOQGDM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 13.18 nM (pChEMBL 7.880000114440918)
Descriptors: MW 418.38, ALogP 5.7, HBA 3, HBD 0, PSA 31.23, QED 0.6
Compound (SMILES): Cc1ccc2c(C(=O)C3C(C)(C)C3(C)C)cn(CC3CCOCC3)c2c1
InChIKey: ACYBOEVFMUHYEK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 27.54 nM (pChEMBL 7.559999942779541)
Descriptors: MW 353.51, ALogP 5.24, HBA 3, HBD 0, PSA 31.23, QED 0.7
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3cc(Cl)ccc23)C1(C)C
InChIKey: DTYTWKJDMYXMFQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 373.92, ALogP 5.59, HBA 3, HBD 0, PSA 31.23, QED 0.65
Compound (SMILES): CC(C)(CO)CNC(=O)c1ccc2c(c1)/C(=N/Nc1ccc(S(N)(=O)=O)cc1)C(=O)N2
InChIKey: ZOVGOJSKGVLAJH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against human cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 445.5, ALogP 0.85, HBA 7, HBD 5, PSA 162.98, QED 0.4
Compound (SMILES): CC(C)C1CCC(N2CCC(C(N)=O)(c3ccccc3)CC2)CC1
InChIKey: VDYFCXBEFJDRLQ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 328.5, ALogP 3.72, HBA 2, HBD 1, PSA 46.33, QED 0.92
Compound (SMILES): CNC(=O)c1cccc2cc(Oc3ccnc4cc(OC)c(OC)cc34)ccc12
InChIKey: HFLGPAUKVFOIOT-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 388.42, ALogP 4.56, HBA 5, HBD 1, PSA 69.68, QED 0.54
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(C(=O)NCC5CC5)cccc4c3)c2cc1OC
InChIKey: LFDJFILTWUNEEP-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 428.49, ALogP 5.34, HBA 5, HBD 1, PSA 69.68, QED 0.43
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(C(=O)Nc5cc(C)no5)cccc4c3)c2cc1OC
InChIKey: PEVWUDKTVWGCGL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 455.47, ALogP 5.75, HBA 7, HBD 1, PSA 95.71, QED 0.35
Compound (SMILES): Nc1nc(OCc2ccccc2)c2nc[nH]c2n1
InChIKey: KRWMERLEINMZFT-UHFFFAOYSA-N
Target: Methylated-DNA--protein-cysteine methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P16455
Assay: concentration required to reduce AGT activity to 50% of control rate in intact HT-29 human colorectal carcinoma cells
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 241.25, ALogP 1.51, HBA 5, HBD 2, PSA 89.71, QED 0.73
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3ccc(N)cc23)C1(C)C
InChIKey: XCWLLVVZCVZVHA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 354.49, ALogP 4.52, HBA 4, HBD 1, PSA 57.25, QED 0.65
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3ccc(Cl)cc23)C1(C)C
InChIKey: IJADFXIQDFOUAG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 373.92, ALogP 5.59, HBA 3, HBD 0, PSA 31.23, QED 0.65
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3ccc(Br)cc23)C1(C)C
InChIKey: ZMEPEBXUHCNCIK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 1905.46 nM (pChEMBL 5.71999979019165)
Descriptors: MW 418.38, ALogP 5.7, HBA 3, HBD 0, PSA 31.23, QED 0.6
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3ccc(F)cc23)C1(C)C
InChIKey: RSALASLNYRMGOC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 357.47, ALogP 5.07, HBA 3, HBD 0, PSA 31.23, QED 0.72
Compound (SMILES): CC(C)C1CCC(N2CCC(C(=O)NCc3ccccc3)(c3ccccc3)CC2)CC1
InChIKey: TZINXQGFSMEYPR-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 418.63, ALogP 5.55, HBA 2, HBD 1, PSA 32.34, QED 0.67
Compound (SMILES): CNC(=O)C1(c2ccccc2)CCN(C2CCC(C(C)C)CC2)CC1
InChIKey: MBUHOVJAFHBTTO-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 342.53, ALogP 3.98, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): CC(C)(C)C1CCC(N2CCC3(CC2)C(=O)NCc2cc(F)ccc23)CC1
InChIKey: YAVIYNBTNRCQNL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 5155 nM (pChEMBL 5.289999961853027)
Descriptors: MW 372.53, ALogP 4.39, HBA 2, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): Nc1nc(OCC2CCCCC2)c2nc[nH]c2n1
InChIKey: MWGXGTJJAOZBNW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human Cyclin-dependent kinase 2-cyclin A
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 247.3, ALogP 1.89, HBA 5, HBD 2, PSA 89.71, QED 0.86
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3c(F)c(F)c(F)c(F)c23)C1(C)C
InChIKey: QZLZVRDMGYFIQN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 66.07 nM (pChEMBL 7.179999828338623)
Descriptors: MW 411.44, ALogP 5.49, HBA 3, HBD 0, PSA 31.23, QED 0.29
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3ccccc23)C1(C)C
InChIKey: NQTMRZNYLIGQCF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at rat CB1 receptor assessed as inhibition of forskolin-induced cAMP production by cell based assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 339.48, ALogP 4.93, HBA 3, HBD 0, PSA 31.23, QED 0.74
Compound (SMILES): CN(C)S(=O)(=O)N(C)[C@@H]1CCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O
InChIKey: MCDBKPBDTVBVTL-CQSZACIVSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 453.5, ALogP 0.59, HBA 7, HBD 2, PSA 124.84, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3ccc(C(=O)NCCCn4ccnc4)cc32)cc1
InChIKey: ADGOSWMTFHSWDE-UHFFFAOYSA-N
Target: Coelenterazine h 2-monooxygenase (SINGLE PROTEIN), Renilla reniformis
UniProt: P27652
Assay: GSK_PKIS: Inhibition of Sea Pansy Luciferase (Data from PubChem: AID 652015) [NIH NCATS]
Measurement: AC50 = 18337.4 nM (pChEMBL 4.739999771118164)
Descriptors: MW 467.51, ALogP 1.12, HBA 8, HBD 4, PSA 160.57, QED 0.29
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3ccc(C(=O)NCCc4c[nH]cn4)cc32)cc1
InChIKey: CQSUILWVYSOEJC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 453.48, ALogP 0.8, HBA 7, HBD 5, PSA 171.43, QED 0.33
Compound (SMILES): CC(C)C1CCC(N2CCC3(CC2)C(=O)NCc2cc(F)ccc23)CC1
InChIKey: CQBACSJGNXXJCS-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 6755 nM (pChEMBL 5.170000076293945)
Descriptors: MW 358.5, ALogP 4, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): CC(C)(C)C1CCC(N2CCC3(CC2)C(=O)NCc2ccccc23)CC1
InChIKey: NKQWPIBQHVKIOM-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 6139 nM (pChEMBL 5.210000038146973)
Descriptors: MW 354.54, ALogP 4.25, HBA 2, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): CC(C)C1CCC(N2CCC3(CC2)C(=O)NCc2ccccc23)CC1
InChIKey: LQPUWGBXGMGDOV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 5406 nM (pChEMBL 5.269999980926514)
Descriptors: MW 340.51, ALogP 3.86, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3c(c2)OCCN3C(=O)Nc2ccc(C)cc2)ccn1
InChIKey: ZVVSVJWTXJEMLP-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 418.45, ALogP 3.97, HBA 5, HBD 2, PSA 92.79, QED 0.67
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(C(=O)Nc5ccncc5)cccc4c3)c2cc1OC
InChIKey: PHUIVAKJVUJLDO-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 451.48, ALogP 5.84, HBA 6, HBD 1, PSA 82.57, QED 0.35
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3cc4c(cc23)OCO4)C1(C)C
InChIKey: XRCNHDKTUWVWGJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 383.49, ALogP 4.66, HBA 5, HBD 0, PSA 49.69, QED 0.72
Compound (SMILES): NC(=O)c1ccc2c(c1)/C(=N/Nc1ccc(S(N)(=O)=O)cc1)C(=O)N2
InChIKey: VSUTYZGOLFXQDG-UHFFFAOYSA-N
Target: CDK1/Cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK1/cyclinA expressed in Baculovirus infected Sf9 cells using Biotin-aminohexyl-Ala-Arg-Arg-Pro-Met-Ser-Pro-Lys-LysLys-Ala-CONH2 as substrate measured after 30 to 60 mins in presence of [gamma-32P]ATP by scintillation counting method
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 359.37, ALogP 0.2, HBA 6, HBD 4, PSA 156.74, QED 0.57
Compound (SMILES): CC(C)(C)C1CCC(N2CCC3(CC2)C(=O)N(Cc2ccccc2)Cc2cccc(F)c23)CC1
InChIKey: ULJCQGLYNWZIBP-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 462.65, ALogP 6.31, HBA 2, HBD 0, PSA 23.55, QED 0.53
Compound (SMILES): CC(C)(C)C1CCC(N2CCC3(CC2)C(=O)N(Cc2ccccc2)Cc2cc(F)ccc23)CC1
InChIKey: ZIIJXESCDVHNCX-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 1582 nM (pChEMBL 5.800000190734863)
Descriptors: MW 462.65, ALogP 6.31, HBA 2, HBD 0, PSA 23.55, QED 0.53
Compound (SMILES): CC(C)(C)C1CCC(N2CCC3(CC2)C(=O)N(Cc2ccccc2)Cc2ccccc23)CC1
InChIKey: VNICAVLHEOTYOU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 444.66, ALogP 6.17, HBA 2, HBD 0, PSA 23.55, QED 0.57
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3c(c2)OCCN3C(=O)Nc2ccc(Cl)cc2)ccn1
InChIKey: YCNZMGUAVHXPOS-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 438.87, ALogP 4.32, HBA 5, HBD 2, PSA 92.79, QED 0.63
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(C(=O)Nc5cccnc5)cccc4c3)c2cc1OC
InChIKey: BVGNPHZIUYGPRQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 451.48, ALogP 5.84, HBA 6, HBD 1, PSA 82.57, QED 0.35
Compound (SMILES): Cc1ccc(NC(=O)N2CCOc3cc(Oc4ncnc5[nH]ccc45)ccc32)cc1
InChIKey: DLDOXZCZZRNZNZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 401.43, ALogP 4.49, HBA 5, HBD 2, PSA 92.37, QED 0.53
Compound (SMILES): CC1(C)Cc2c(sc(NC(=O)Nc3ccccc3)c2C(N)=O)CO1
InChIKey: IDYHRMITSUOUJS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 345.42, ALogP 3.34, HBA 4, HBD 3, PSA 93.45, QED 0.8
Compound (SMILES): CCCCn1c(-c2ccccc2)cn2c3c(=O)[nH]c(=O)n(C)c3nc12
InChIKey: WFEZMDMNDVDXDW-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 (unknown origin) transfected in CHO cells using Z'-LYTE TYR-1 peptide as substrate after 2 hrs by FRET assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 337.38, ALogP 2.14, HBA 6, HBD 1, PSA 77.09, QED 0.62
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3cc(O)c(O)cc23)C1(C)C
InChIKey: BVHUBSXFEBLDQD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 371.48, ALogP 4.34, HBA 5, HBD 2, PSA 71.69, QED 0.62
Compound (SMILES): CC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)N(C)Cc1ccccn1)C(C)C
InChIKey: QPVWMQXBTCSLCB-UNHORJANSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was evaluated for the inhibitory activity against HIV-1 protease
Measurement: Ki = 1.66 nM (pChEMBL 8.779999732971191)
Descriptors: MW 795, ALogP 3.69, HBA 8, HBD 6, PSA 189.12, QED 0.08
Compound (SMILES): CC(C)Oc1cccc2c1/C(=N/Nc1ccc(S(N)(=O)=O)cc1)C(=O)N2
InChIKey: TZDZZJYFKROBLK-UHFFFAOYSA-N
Target: CDK1/Cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK1/cyclinA expressed in Baculovirus infected Sf9 cells using Biotin-aminohexyl-Ala-Arg-Arg-Pro-Met-Ser-Pro-Lys-LysLys-Ala-CONH2 as substrate measured after 30 to 60 mins in presence of [gamma-32P]ATP by scintillation counting method
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 374.42, ALogP 1.89, HBA 6, HBD 3, PSA 122.88, QED 0.69
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N1CCOc2cc(Oc3ncnc4[nH]ccc34)ccc21
InChIKey: WKYGYDSSKPUCLH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 421.84, ALogP 4.83, HBA 5, HBD 2, PSA 92.37, QED 0.49
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(c3)OCCN4C(=O)Nc3ccc(Cl)cc3)c2cc1C(N)=O
InChIKey: PKFMTQRFZPFQOL-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 504.93, ALogP 5.22, HBA 6, HBD 2, PSA 116.01, QED 0.38
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(c3)OCCN4C(=O)Nc3ccc(C)cc3)c2cc1C(N)=O
InChIKey: CEIYRBYXRSULDG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 484.51, ALogP 4.87, HBA 6, HBD 2, PSA 116.01, QED 0.42
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(C(=O)Nc5ccccn5)cccc4c3)c2cc1OC
InChIKey: AFNDEYWFNPXTKJ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 451.48, ALogP 5.84, HBA 6, HBD 1, PSA 82.57, QED 0.35
Compound (SMILES): COc1cc2c(cc1O)c(C(=O)C1C(C)(C)C1(C)C)cn2CC1CCOCC1
InChIKey: YGUUURKMKPALCH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 385.5, ALogP 4.65, HBA 5, HBD 1, PSA 60.69, QED 0.76
Compound (SMILES): CC(C)C1CCC(N2CCC3(CC2)C(=O)N(Cc2ccccc2)Cc2cc(F)ccc23)CC1
InChIKey: KSUWDLKOGPDHMR-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 1875 nM (pChEMBL 5.730000019073486)
Descriptors: MW 448.63, ALogP 5.92, HBA 2, HBD 0, PSA 23.55, QED 0.58
Compound (SMILES): CC(C)=Cc1cccc2c1/C(=N/Nc1ccc(S(N)(=O)=O)cc1)C(=O)N2
InChIKey: ZBJSSXLSSOZYFR-UHFFFAOYSA-N
Target: Coelenterazine h 2-monooxygenase (SINGLE PROTEIN), Renilla reniformis
UniProt: P27652
Assay: GSK_PKIS: Inhibition of Sea Pansy Luciferase (Data from PubChem: AID 652015) [NIH NCATS]
Measurement: AC50 = 20574.9 nM (pChEMBL 4.690000057220459)
Descriptors: MW 370.43, ALogP 2.53, HBA 5, HBD 3, PSA 113.65, QED 0.72
Compound (SMILES): CC(C)C1CCC(N2CCC3(CC2)C(=O)N(Cc2ccccc2)Cc2ccccc23)CC1
InChIKey: KUSRIKGAPXLENN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 430.64, ALogP 5.78, HBA 2, HBD 0, PSA 23.55, QED 0.61
Compound (SMILES): CC(C)C1CCC(N2CCC3(CC2)C(=O)N(Cc2ccccc2)Cc2cccc(F)c23)CC1
InChIKey: VPZYSEKOPYTWBE-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 448.63, ALogP 5.92, HBA 2, HBD 0, PSA 23.55, QED 0.58
Compound (SMILES): CN1Cc2cc(F)ccc2C2(CCN(C3CCC(C(C)(C)C)CC3)CC2)C1=O
InChIKey: OTWGEMGSASXTCR-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 3503 nM (pChEMBL 5.460000038146973)
Descriptors: MW 386.56, ALogP 4.74, HBA 2, HBD 0, PSA 23.55, QED 0.7
Compound (SMILES): CCCc1ccc2c(c1)sc(=O)n2CCN1CCCCCC1
InChIKey: JCCIEQKRVYXDHE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from Sigma1 receptor in rat brain homogenate
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 318.49, ALogP 3.89, HBA 4, HBD 0, PSA 25.24, QED 0.84
Compound (SMILES): C=C(C)COc1nc(N)nc2[nH]cnc12
InChIKey: SKVCEFNZQMPWEN-UHFFFAOYSA-N
Target: Methylated-DNA--protein-cysteine methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P16455
Assay: concentration required to reduce AGT activity to 50% of control rate in intact HT-29 human colorectal carcinoma cells. 
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 205.22, ALogP 0.89, HBA 5, HBD 2, PSA 89.71, QED 0.73
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(c3)OCCN4C(=O)N[C@H](C)c3ccccc3)c2cc1OC
InChIKey: DJNWXYTWORPJNI-GOSISDBHSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 485.54, ALogP 5.71, HBA 6, HBD 1, PSA 82.15, QED 0.38
Compound (SMILES): COc1cc2c(cc1OCc1ccccc1)c(C(=O)C1C(C)(C)C1(C)C)cn2CC1CCOCC1
InChIKey: HDUFIFHPLFCYGK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 475.63, ALogP 6.52, HBA 5, HBD 0, PSA 49.69, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cn([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)cc1
InChIKey: OHQURRXQRSULTO-DGTMBMJNSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 catalytic domain by CO2 hydration method
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 386.39, ALogP -2.44, HBA 10, HBD 5, PSA 181.02, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cn([C@H]3OC[C@@H](O)[C@@H](O)[C@@H]3O)nn2)cc1
InChIKey: OGCUOHKSMKRIOU-NDBYEHHHSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 catalytic domain by CO2 hydration method
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 356.36, ALogP -1.8, HBA 9, HBD 4, PSA 160.79, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3ccc(S(N)(=O)=O)cc32)cc1
InChIKey: LVXJRTHJNTVQTE-UHFFFAOYSA-N
Target: CDK1/Cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK1/cyclinA expressed in Baculovirus infected Sf9 cells using Biotin-aminohexyl-Ala-Arg-Arg-Pro-Met-Ser-Pro-Lys-LysLys-Ala-CONH2 as substrate measured after 30 to 60 mins in presence of [gamma-32P]ATP by scintillation counting method
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 395.42, ALogP -0.25, HBA 7, HBD 4, PSA 173.81, QED 0.52
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)/C(=N/Nc1ccc(S(N)(=O)=O)cc1)C(=O)N2
InChIKey: BXBHQBATRBBMNC-UHFFFAOYSA-N
Target: CDK1/Cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK1/cyclinA expressed in Baculovirus infected Sf9 cells using Biotin-aminohexyl-Ala-Arg-Arg-Pro-Met-Ser-Pro-Lys-LysLys-Ala-CONH2 as substrate measured after 30 to 60 mins in presence of [gamma-32P]ATP by scintillation counting method
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 394.43, ALogP 0.51, HBA 7, HBD 3, PSA 147.79, QED 0.64
Compound (SMILES): CC(C)c1cccc2c1/C(=N/Nc1ccc(S(N)(=O)=O)cc1)C(=O)N2
InChIKey: JPHSILBVVGFZAR-UHFFFAOYSA-N
Target: CDK1/Cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK1/cyclinA expressed in Baculovirus infected Sf9 cells using Biotin-aminohexyl-Ala-Arg-Arg-Pro-Met-Ser-Pro-Lys-LysLys-Ala-CONH2 as substrate measured after 30 to 60 mins in presence of [gamma-32P]ATP by scintillation counting method
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 358.42, ALogP 2.23, HBA 5, HBD 3, PSA 113.65, QED 0.73
Compound (SMILES): CN1Cc2ccccc2C2(CCN(C3CCC(C(C)(C)C)CC3)CC2)C1=O
InChIKey: KVKKMSGMLQKOOS-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 1005 nM (pChEMBL 6)
Descriptors: MW 368.57, ALogP 4.6, HBA 2, HBD 0, PSA 23.55, QED 0.72
Compound (SMILES): CN1Cc2cccc(F)c2C2(CCN(C3CCC(C(C)(C)C)CC3)CC2)C1=O
InChIKey: SJHRVXNEHRFKJR-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 386.56, ALogP 4.74, HBA 2, HBD 0, PSA 23.55, QED 0.7
Compound (SMILES): CC(C)C1CCC(N2CCC3(CC2)C(=O)N(C)Cc2cc(F)ccc23)CC1
InChIKey: SYZRHTJCHZURER-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 372.53, ALogP 4.35, HBA 2, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): Oc1ccccc1N1CCN(Cc2cnn3ccccc23)CC1
InChIKey: ALLYNSCMTRSFNH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from cloned human dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 308.38, ALogP 2.36, HBA 5, HBD 1, PSA 44.01, QED 0.81
Compound (SMILES): Oc1ccc(N2CCN(Cc3cnn4ccccc34)CC2)cc1
InChIKey: GDEQPGACTRNZFK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from cloned human dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 308.38, ALogP 2.36, HBA 5, HBD 1, PSA 44.01, QED 0.81
Compound (SMILES): S=c1sc2ccccc2n1CCCCN1CCN(C2CCCCC2)CC1
InChIKey: FJGOTAJCEJCFEV-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Receptor Assay: Compounds were evaluated for σ-1 and σ-2 binding in rat brain homogenates. Twelve concentrations of each test ligand (0.001-1,000 nM) were incubated for 120 min at 25° C. in 50 mM Tris-HCl, pH 8.0 with 500 μg membrane protein, and 5 nM [3H](+)-pentazocine (for σ1 assays) or 3 nM [3H]DTG plus 300 nM (+)-pentazocine (for σ2 assays); non-specific binding was determined in the presence of 10 μM haloperidol. The assays were terminated with ice-cold 10 mM Tris-HCl, pH 8.0, followed by two washes through glass fiber filters that were pre-soaked for at least 30 min in 0.5% polyethyleneimine.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 389.63, ALogP 5.16, HBA 5, HBD 0, PSA 11.41, QED 0.5
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(c3)OCCN4C(=O)NCc3ccc(C)cc3)c2cc1OC
InChIKey: RKFUKWHBZZWJNX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 485.54, ALogP 5.46, HBA 6, HBD 1, PSA 82.15, QED 0.39
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(c3)OCCN4C(=O)N[C@@H](C)c3ccccc3)c2cc1OC
InChIKey: DJNWXYTWORPJNI-SFHVURJKSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 485.54, ALogP 5.71, HBA 6, HBD 1, PSA 82.15, QED 0.38
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3c(OCc4ccccc4)cccc23)C1(C)C
InChIKey: UIFVUGXLVUHXDZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 445.6, ALogP 6.51, HBA 4, HBD 0, PSA 40.46, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)nn2)cc1
InChIKey: NBADGWSMUSKGJQ-FDYHWXHSSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 catalytic domain by CO2 hydration method
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 356.36, ALogP -1.8, HBA 9, HBD 4, PSA 160.79, QED 0.5
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1n1cc(-c2ccc(S(N)(=O)=O)cc2)nn1
InChIKey: WRBIMYXSAKHNPY-OXGONZEZSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 catalytic domain by CO2 hydration method
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 427.44, ALogP -2.29, HBA 10, HBD 5, PSA 189.89, QED 0.35
Compound (SMILES): COC(=O)[C@H]1O[C@@H](n2cc(-c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: VAXAALWBFSAITH-PDWCTOEPSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 catalytic domain by CO2 hydration method
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 414.4, ALogP -2.25, HBA 11, HBD 4, PSA 187.09, QED 0.4
Compound (SMILES): CN(C)c1ccc2c(c1)/C(=C/Nc1ccc(S(N)(=O)=O)cc1)C(=O)N2
InChIKey: XHBOHQMIFHBKMM-GDNBJRDFSA-N
Target: Coelenterazine h 2-monooxygenase (SINGLE PROTEIN), Renilla reniformis
UniProt: P27652
Assay: GSK_PKIS: Inhibition of Sea Pansy Luciferase (Data from PubChem: AID 652015) [NIH NCATS]
Measurement: AC50 = 5798.8 nM (pChEMBL 5.239999771118164)
Descriptors: MW 358.42, ALogP 1.81, HBA 5, HBD 3, PSA 104.53, QED 0.72
Compound (SMILES): CC(C)C1CCC(N2CCC3(CC2)C(=O)N(C)Cc2cccc(F)c23)CC1
InChIKey: LPEZGDFBIWWFNL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 2075 nM (pChEMBL 5.679999828338623)
Descriptors: MW 372.53, ALogP 4.35, HBA 2, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): CC(C)C1CCC(N2CCC3(CC2)C(=O)N(C)Cc2ccccc23)CC1
InChIKey: MBFGHZKIZWCJIA-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 476 nM (pChEMBL 6.320000171661377)
Descriptors: MW 354.54, ALogP 4.21, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): FCCOc1ccccc1N1CCN(Cc2cc3ccccn3n2)CC1
InChIKey: GACKYORUNWZVHC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from cloned human dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 354.43, ALogP 3, HBA 5, HBD 0, PSA 33.01, QED 0.68
Compound (SMILES): FCCOc1ccc(N2CCN(Cc3cc4ccccn4n3)CC2)cc1
InChIKey: MUMVCUPHGPDDKM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from cloned human dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 354.43, ALogP 3, HBA 5, HBD 0, PSA 33.01, QED 0.68
Compound (SMILES): FCCOc1ccc(N2CCN(Cc3cnn4ccccc34)CC2)cc1
InChIKey: DCOWEWUTRNVNCR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from cloned human dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 354.43, ALogP 3, HBA 5, HBD 0, PSA 33.01, QED 0.68
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(c3)OCCN4C(=O)NCc3ccccc3)c2cc1OC
InChIKey: QTVUFFYQYZKGFQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 471.51, ALogP 5.15, HBA 6, HBD 1, PSA 82.15, QED 0.42
Compound (SMILES): CCNC(=O)N1CCOc2cc(Oc3ccnc4cc(OC)c(OC)cc34)ccc21
InChIKey: ZKVQZKJTCLSERL-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 409.44, ALogP 3.97, HBA 6, HBD 1, PSA 82.15, QED 0.69
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(c3)OCCN4C(=O)NC(C)C)c2cc1OC
InChIKey: OZHHLHNBHBGTSP-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 423.47, ALogP 4.36, HBA 6, HBD 1, PSA 82.15, QED 0.66
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3cc(OCc4ccccc4)ccc23)C1(C)C
InChIKey: GWKGBPWEUPDTSJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 33.11 nM (pChEMBL 7.480000019073486)
Descriptors: MW 445.6, ALogP 6.51, HBA 4, HBD 0, PSA 40.46, QED 0.39