lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCN(C2=Cn3c(C=O)ccc3Sc3ccccc32)CC1
InChIKey: BNUHYEGPJNDGQR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity towards Dopamine receptor D2 in rat tissue homogenate using [3H]-spiperone as radioligand
Measurement: Ki = 1345 nM (pChEMBL 5.869999885559082)
Descriptors: MW 325.44, ALogP 2.97, HBA 5, HBD 0, PSA 28.48, QED 0.79
Compound (SMILES): Nc1ncc(OCc2ccc(Cl)c(Cl)c2)c(N)n1
InChIKey: MNXITWCAPZPGKN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Mycobacterium lufu
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 285.13, ALogP 2.53, HBA 5, HBD 2, PSA 87.05, QED 0.9
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](NC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](CCc2ccc(O)cc2)NC1=O
InChIKey: ZDOVFDLIJJGVQM-APNXPRSCSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of factor2a (unknown origin)
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 836.99, ALogP 0.21, HBA 9, HBD 11, PSA 297.27, QED 0.07
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](NC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](CCc2ccc(O)cc2)NC1=O
InChIKey: RAUPUVQHUFXDQT-IYLLGVDMSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of factor7a (unknown origin)
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 851.02, ALogP 0.6, HBA 9, HBD 11, PSA 297.27, QED 0.07
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](NN2Cc3ccccc3CC2C(=O)O)CSSC[C@@H](C(=O)NN2Cc3ccccc3CC2C(=O)O)NC1=O
InChIKey: WZXPLNACSQIOBU-DEYQLAJGSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 3
Measurement: Ki = 802 nM (pChEMBL 6.099999904632568)
Descriptors: MW 1056.28
Compound (SMILES): CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)[O-])[C@H]21.[Na+]
InChIKey: LXZBFUBRYYVRQJ-AXHZAXLDSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of rat microsomal HMG-CoA reductase activity by 50%
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 422.56, ALogP 3.72, HBA 5, HBD 3, PSA 104.06, QED 0.46
Compound (SMILES): NC(Cn1ccc(=O)[nH]c1=O)C(=O)O
InChIKey: FACUYWPMDKTVFU-UHFFFAOYSA-N
Target: Glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19492
Assay: Displacement of (R,S)-[5-methyl-3H]AMPA from rat recombinant flop iGluR3 expressed in Sf9 cells
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 199.17, ALogP -2.05, HBA 5, HBD 3, PSA 118.18, QED 0.52
Compound (SMILES): COc1ccccc1Oc1c([N-]S(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO.[Na+]
InChIKey: RFZVORNKUWIYLO-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: In vitro inhibition of [125I]ET1 binding to Endothelin A receptor in porcine aortic membrane from endothelial cells
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 551.63, ALogP 4.2, HBA 10, HBD 2, PSA 145.65, QED 0.29
Compound (SMILES): O=C[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: QVDJMLQSYRSZKC-UPVQGACJSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Inhibitory activity against Calpain 2
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 446.5, ALogP 3.16, HBA 5, HBD 3, PSA 104.73, QED 0.42
Compound (SMILES): C[C@@]1(Cc2c[nH]c3ccccc23)NC(=O)CCCCCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC1=O
InChIKey: BDKLOKRNGDIZTO-BGNUVLEZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Compound was tested for binding affinity against Cholecystokinin type B receptor expressed in CHO cells on the rat brain.
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 660.77, ALogP 1.99, HBA 6, HBD 7, PSA 212.58, QED 0.16
Compound (SMILES): CC(C)(C)OC(=O)N1CCC2C1C(=O)N2OS(=O)(=O)[O-].[Na+]
InChIKey: NZRRTMHAEXDSSU-UHFFFAOYSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibition of beta-lactamase of Escherichia coli TEM-3 (class C)
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 308.31, ALogP -0.06, HBA 6, HBD 1, PSA 113.45, QED 0.56
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C(CC(O)C(CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C(C)C)C(=O)NCc1ccccn1
InChIKey: SASWSEQJAITMKS-XSBZJUPLSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of bovine cathepsin D at pH 3.2
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 930.2, ALogP 4.7, HBA 10, HBD 6, PSA 228.05, QED 0.08
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: GAYWHRPOIWFKIF-DDDALXFXSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]-CGS- 21680 binding to human Adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 463.33, ALogP 1.77, HBA 8, HBD 4, PSA 125.19, QED 0.43
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cc(Cl)ccc4OC)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: SDIFQMIJZMPOMA-QNEDUEMWSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of [125I]-AB-MECA binding to human Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 493.35, ALogP 1.78, HBA 9, HBD 4, PSA 134.42, QED 0.38
Compound (SMILES): CCCn1c(=O)c2nc(C3CCCC3)[nH]c2n(Cc2ccccc2)c1=O
InChIKey: WYOIQJXDUHZUAN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of [3H]PSB-11 binding to adenosine A3 receptor
Measurement: Ki = 54.6 nM (pChEMBL 7.260000228881836)
Descriptors: MW 352.44, ALogP 3, HBA 5, HBD 1, PSA 72.68, QED 0.77
Compound (SMILES): OCCCNc1cncc(-c2cncc(Nc3cccc(Cl)c3)n2)c1
InChIKey: UCHQCSDTPQKAKL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of human cyclin-dependent kinase 1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.83, ALogP 3.73, HBA 6, HBD 3, PSA 82.96, QED 0.56
Compound (SMILES): O=C(NN1CCCCC1)c1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)s1
InChIKey: OJCCUUBHNGTDNN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: In vitro displacement of CP-55940 binding to human CB2 receptor expressed in CHO cells
Measurement: Ki = 5841 nM (pChEMBL 5.230000019073486)
Descriptors: MW 466.82, ALogP 6.57, HBA 4, HBD 1, PSA 45.23, QED 0.47
Compound (SMILES): O=C(NN1CCCCC1)c1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)s1
InChIKey: BBKPNYHSDCZFPA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: In vitro displacement of CP-55940 binding to human CB2 receptor expressed in CHO cells
Measurement: Ki = 4668 nM (pChEMBL 5.329999923706055)
Descriptors: MW 466.82, ALogP 6.57, HBA 4, HBD 1, PSA 45.23, QED 0.47
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(F)cc1
InChIKey: PIQKCFMGYGBVIK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: In vitro displacement of CP-55940 binding to human CB2 receptor expressed in CHO cells
Measurement: Ki = 765 nM (pChEMBL 6.119999885559082)
Descriptors: MW 447.34, ALogP 5.42, HBA 4, HBD 1, PSA 50.16, QED 0.58
Compound (SMILES): COc1ccc(-n2c(-c3ccc(Cl)cc3Cl)nc(C(=O)NN3CCCCC3)c2C)cc1
InChIKey: VZVKCHVLMNXLHW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: In vitro displacement of CP-55940 binding to human CB1 receptor expressed in CHO cells
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 459.38, ALogP 5.29, HBA 5, HBD 1, PSA 59.39, QED 0.56
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(C(F)(F)F)cc1
InChIKey: LXHJQKRDYPVDAL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: In vitro displacement of CP-55940 binding to human CB2 receptor expressed in CHO cells
Measurement: Ki = 634 nM (pChEMBL 6.199999809265137)
Descriptors: MW 497.35, ALogP 6.3, HBA 4, HBD 1, PSA 50.16, QED 0.46
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cn1
InChIKey: IZZAUGOELHTXOR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: In vitro displacement of CP-55940 binding to human CB2 receptor expressed in CHO cells
Measurement: Ki = 758 nM (pChEMBL 6.119999885559082)
Descriptors: MW 464.78, ALogP 5.33, HBA 5, HBD 1, PSA 63.05, QED 0.57
Compound (SMILES): Cc1c(C(=O)N2CCC(O)CC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIKey: JHZQLCVGUFCRSM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: In vitro displacement of CP-55940 binding to human CB2 receptor expressed in CHO cells
Measurement: Ki = 3959 nM (pChEMBL 5.400000095367432)
Descriptors: MW 464.78, ALogP 5.4, HBA 4, HBD 1, PSA 58.36, QED 0.56
Compound (SMILES): Cc1c(C(=O)N2CCc3ccccc3C2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIKey: PGXDLZYAKFSBNC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: In vitro displacement of CP-55940 binding to human CB2 receptor expressed in CHO cells
Measurement: Ki = 696 nM (pChEMBL 6.159999847412109)
Descriptors: MW 496.83, ALogP 7.01, HBA 3, HBD 0, PSA 38.13, QED 0.31
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Br)cc1
InChIKey: PLTSATGWXQRBDE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: In vitro displacement of CP-55940 binding to human CB2 receptor expressed in CHO cells
Measurement: Ki = 489 nM (pChEMBL 6.309999942779541)
Descriptors: MW 508.25, ALogP 6.05, HBA 4, HBD 1, PSA 50.16, QED 0.47
Compound (SMILES): CCc1c(C(=O)NN2CCCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIKey: RQFDHAZJXWQQBK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: In vitro displacement of CP-55940 binding to human CB2 receptor expressed in CHO cells
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 477.82, ALogP 6.19, HBA 4, HBD 1, PSA 50.16, QED 0.48
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIKey: KKEBVIMUGTZZBL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: In vitro displacement of CP-55940 binding to human CB2 receptor expressed in CHO cells
Measurement: Ki = 608 nM (pChEMBL 6.21999979019165)
Descriptors: MW 463.8, ALogP 5.94, HBA 4, HBD 1, PSA 50.16, QED 0.52
Compound (SMILES): Cc1c(C(=O)NN2CCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIKey: OGHUHFAJQSONNN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: In vitro displacement of CP-55940 binding to human CB2 receptor expressed in CHO cells
Measurement: Ki = 774 nM (pChEMBL 6.110000133514404)
Descriptors: MW 449.77, ALogP 5.55, HBA 4, HBD 1, PSA 50.16, QED 0.57
Compound (SMILES): Cc1c(C(=O)NN2CCCCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIKey: SMEFNROEYLLVDY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: In vitro displacement of CP-55940 binding to human CB2 receptor expressed in CHO cells
Measurement: Ki = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 477.82, ALogP 6.33, HBA 4, HBD 1, PSA 50.16, QED 0.48
Compound (SMILES): Cc1c(C(=O)NN2CCOCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIKey: GJJWPAHIGGXADY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: In vitro displacement of CP-55940 binding to human CB2 receptor expressed in CHO cells
Measurement: Ki = 3297 nM (pChEMBL 5.480000019073486)
Descriptors: MW 465.77, ALogP 4.78, HBA 5, HBD 1, PSA 59.39, QED 0.6
Compound (SMILES): Cc1c(C(=O)N[C@H]2CC[C@H](O)CC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIKey: QODRGVWMWOLMTE-SAABIXHNSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: In vitro displacement of CP-55940 binding to human CB2 receptor expressed in CHO cells
Measurement: Ki = 3469 nM (pChEMBL 5.460000038146973)
Descriptors: MW 478.81, ALogP 5.84, HBA 4, HBD 2, PSA 67.15, QED 0.49
Compound (SMILES): Cc1c(C(=O)NC2CCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIKey: AIRRFXOPAYAPCU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: In vitro displacement of CP-55940 binding to human CB2 receptor expressed in CHO cells
Measurement: Ki = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 448.78, ALogP 6.48, HBA 3, HBD 1, PSA 46.92, QED 0.5
Compound (SMILES): O=C(NN1CCCCC1)c1nc(-c2ccc(Cl)cc2Cl)n(-c2ccc(Cl)cc2)c1Cl
InChIKey: QTKOMAQFGBXVHU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: In vitro displacement of CP-55940 binding to human CB2 receptor expressed in CHO cells
Measurement: Ki = 823 nM (pChEMBL 6.079999923706055)
Descriptors: MW 484.21, ALogP 6.28, HBA 4, HBD 1, PSA 50.16, QED 0.47
Compound (SMILES): O=C(NN1CCCCC1)c1nc(-c2ccc(Cl)cc2Cl)n(-c2ccc(Cl)cc2)c1Br
InChIKey: CQOANAPFFHXAMB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: In vitro displacement of CP-55940 binding to human CB2 receptor expressed in CHO cells
Measurement: Ki = 746 nM (pChEMBL 6.130000114440918)
Descriptors: MW 528.67, ALogP 6.39, HBA 4, HBD 1, PSA 50.16, QED 0.43
Compound (SMILES): O=C(NN1CCCCC1)c1nc(-c2ccc(Cl)cc2Cl)n(-c2ccc(Cl)cc2)c1CF
InChIKey: RYVRPEABVWJUDF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: In vitro displacement of CP-55940 binding to human CB2 receptor expressed in CHO cells
Measurement: Ki = 906 nM (pChEMBL 6.039999961853027)
Descriptors: MW 481.79, ALogP 6.1, HBA 4, HBD 1, PSA 50.16, QED 0.48
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
InChIKey: GZWUQPQBOGLSIM-MDMVXOTPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity for Human Melanocortin 4 receptor expressed in L-cells
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 1570.8
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)ON
InChIKey: QBYHLGIJWBFDGJ-IIJHQOGRSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Effective concentration for intracellular cAMP accumulation in human melanocortin 5 receptor expressing HEK 293 cells; (N = 4)
Measurement: EC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 1609.82
Compound (SMILES): Cc1c(C(=O)NC2CC3CCC2C3)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIKey: LZYLXHWIPFCZKO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: In vitro displacement of CP-55940 binding to human CB2 receptor expressed in CHO cells
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 474.82, ALogP 6.73, HBA 3, HBD 1, PSA 46.92, QED 0.46
Compound (SMILES): Cc1c(C(=O)NOC(C)(C)C)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIKey: PNYCYGVLNOKFSQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: In vitro displacement of CP-55940 binding to human CB2 receptor expressed in CHO cells
Measurement: Ki = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 452.77, ALogP 6.27, HBA 4, HBD 1, PSA 56.15, QED 0.47
Compound (SMILES): Cc1c(C(=O)NCc2ccc(C(F)(F)F)cc2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIKey: HQHBPIPKHVSEIN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: In vitro displacement of CP-55940 binding to human CB2 receptor expressed in CHO cells
Measurement: Ki = 1984 nM (pChEMBL 5.699999809265137)
Descriptors: MW 538.78, ALogP 7.76, HBA 3, HBD 1, PSA 46.92, QED 0.28
Compound (SMILES): CCN(CC)C(=O)c1nc(-c2ccc(Cl)cc2Cl)n(-c2ccc(Cl)cc2)c1C
InChIKey: MVVWQUKKYBOCHH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: In vitro displacement of CP-55940 binding to human CB2 receptor expressed in CHO cells
Measurement: Ki = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 436.77, ALogP 6.29, HBA 3, HBD 0, PSA 38.13, QED 0.47
Compound (SMILES): Cc1c(C(=O)OC(C)(C)C)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIKey: IVSBKGWMJJCQHO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: In vitro displacement of CP-55940 binding to human CB2 receptor expressed in CHO cells
Measurement: Ki = 815 nM (pChEMBL 6.090000152587891)
Descriptors: MW 437.75, ALogP 6.76, HBA 4, HBD 0, PSA 44.12, QED 0.42
Compound (SMILES): Cc1c(C(=O)NC2CCCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIKey: WNXQBBUGKOCHSZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: In vitro displacement of CP-55940 binding to human CB2 receptor expressed in CHO cells
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 462.81, ALogP 6.87, HBA 3, HBD 1, PSA 46.92, QED 0.46
Compound (SMILES): Cc1c(C(=O)NC2CCCCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIKey: UEZSMNDTKLDUHX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: In vitro displacement of CP-55940 binding to human CB2 receptor expressed in CHO cells
Measurement: Ki = 349 nM (pChEMBL 6.460000038146973)
Descriptors: MW 476.84, ALogP 7.26, HBA 3, HBD 1, PSA 46.92, QED 0.4
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1Cl
InChIKey: BRKGGFYGJOKMTE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: In vitro displacement of CP-55940 binding to human CB2 receptor expressed in CHO cells
Measurement: Ki = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 463.8, ALogP 5.94, HBA 4, HBD 1, PSA 50.16, QED 0.52
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)ON
InChIKey: FHNLUGMXKXPEFR-VKYCMGGFSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Effective concentration for intracellular cAMP accumulation in human melanocortin 1 receptor expressing HEK 293 cells; (N = 4)
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1578.8
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)ON
InChIKey: FPYYFGFPTJRMBR-JDFSLKTNSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]NDP-MSH binding to Melanocortin 4 receptor expressed in HEK293 cells; (N = 4)
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 1567.78
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
InChIKey: OKHXBJLIBJDJMV-KQWISETMSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Effective concentration for intracellular cAMP accumulation in human melanocortin 1 receptor expressing HEK 293 cells; (N = 4)
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 1602.82
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)ON
InChIKey: OHFMRHZLQMSCRN-VKYCMGGFSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Effective concentration for intracellular cAMP accumulation in human melanocortin 5 receptor expressing HEK 293 cells; (N = 4)
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 1578.8
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)ON
InChIKey: BNFMIJIYXXMTHD-AXXQZHOQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]NDP-MSH binding to Melanocortin 4 receptor expressed in HEK293 cells; (N = 4)
Measurement: IC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 1627.87
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
InChIKey: FLQGGHIOZAPIQO-JDFSLKTNSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Effective concentration for intracellular cAMP accumulation in human melanocortin 5 receptor expressing HEK 293 cells; (N = 4)
Measurement: EC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 1552.76
Compound (SMILES): N#Cc1c(C(=O)NN2CCCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIKey: XIRHISFCEKCBJD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: In vitro displacement of CP-55940 binding to human CB2 receptor expressed in CHO cells
Measurement: Ki = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 474.78, ALogP 5.5, HBA 5, HBD 1, PSA 73.95, QED 0.54
Compound (SMILES): CCc1cc2cc(C(=O)C3CCC(OC)CC3)ccc2nc1CC
InChIKey: GMANOBSQEZOVMG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibitory concentration against rat metabotropic glutamate receptor 1
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 325.45, ALogP 4.75, HBA 3, HBD 0, PSA 39.19, QED 0.74
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: YIBOMRUWOWDFLG-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV-1 reverse transcriptase by fluorescence assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 366.43, ALogP 4.99, HBA 6, HBD 2, PSA 97.42, QED 0.62
Compound (SMILES): CC(C)(Nc1nc(NO)nc(Nc2ccc3ncsc3c2)n1)c1ccccc1
InChIKey: DOXJXXFTEWRETQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR-induced MAP kinase autophosphorylation assay in HUVEC cells
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 393.48, ALogP 4.37, HBA 9, HBD 4, PSA 107.88, QED 0.36
Compound (SMILES): CC1(C)O[C@H]2[C@@H]3OS(=O)(=O)O[C@@H]3CO[C@@]2(CNS(N)(=O)=O)O1
InChIKey: GQKDYKBJRUWPQU-JAKMQLQISA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 by ThermoFluor assay
Measurement: Kd = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 360.37, ALogP -2.31, HBA 9, HBD 2, PSA 152.48, QED 0.56
Compound (SMILES): CC(C)(Nc1nc(O)nc(Nc2ccc3ncsc3c2)n1)c1ccccc1
InChIKey: BJNCGWGKNWXUIL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR-induced MAP kinase autophosphorylation assay in HUVEC cells
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 378.46, ALogP 4.28, HBA 8, HBD 3, PSA 95.85, QED 0.48
Compound (SMILES): CCN(Cc1ccccc1)c1nc(O)nc(Nc2ccc3ncsc3c2)n1
InChIKey: CUTRRQNUXLUQCJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR-induced MAP kinase autophosphorylation assay in HUVEC cells
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 378.46, ALogP 3.96, HBA 8, HBD 2, PSA 87.06, QED 0.53
Compound (SMILES): CC(C)N(Cc1ccccc1)c1nc(O)nc(Nc2ccc3ncsc3c2)n1
InChIKey: AODUHZPEXFCKHF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR-induced MAP kinase autophosphorylation assay in HUVEC cells
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 392.49, ALogP 4.35, HBA 8, HBD 2, PSA 87.06, QED 0.5
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc2c(c1)OCO2
InChIKey: HNEIRZJZTYYDES-VPZBFSRCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease D30N mutant
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 576.67, ALogP 2.52, HBA 9, HBD 2, PSA 132.86, QED 0.41
Compound (SMILES): CCc1cc2cc(C(=O)C3CCC(OC)CC3)ccc2nc1Cl
InChIKey: BSFXHAPAXMFAFH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibitory concentration against rat metabotropic glutamate receptor 1
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 331.84, ALogP 4.84, HBA 3, HBD 0, PSA 39.19, QED 0.59
Compound (SMILES): CCc1cc2cc(C(=O)C3CCC(OC)CC3)ccc2nc1OC
InChIKey: IOCYQQQCJYMWDT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Inhibitory concentration against human metabotropic glutamate receptor 1 transmembrane domain
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 327.42, ALogP 4.19, HBA 4, HBD 0, PSA 48.42, QED 0.77
Compound (SMILES): O=S(=O)(NCCC(F)(F)F)c1ccc2c(c1)CNC(CF)C2
InChIKey: BBUDQLKRZPRPFD-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibition of [3H]methyl-AdoMet binding to human phenylethanolamine N-methyl-transferase expressed in Escherichia coli BL21
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 340.34, ALogP 1.9, HBA 3, HBD 2, PSA 58.2, QED 0.81
Compound (SMILES): Clc1ccc2c(c1)CC/C2=C\c1c[nH]cn1
InChIKey: FGJKKMYLQYGVLE-UXBLZVDNSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibitory concentration against human placental cytochrome P450 19 with 2.5 uM testosterone
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 230.7, ALogP 3.55, HBA 1, HBD 1, PSA 28.68, QED 0.8
Compound (SMILES): Clc1ccc2c(c1)CC/C2=C/c1c[nH]cn1
InChIKey: FGJKKMYLQYGVLE-POHAHGRESA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibitory concentration against human placental cytochrome P450 19 with 2.5 uM testosterone
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 230.7, ALogP 3.55, HBA 1, HBD 1, PSA 28.68, QED 0.8
Compound (SMILES): Brc1ccc2c(c1)CC/C2=C\c1c[nH]cn1
InChIKey: SNWLVVNOSVKKRA-UXBLZVDNSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibitory concentration against human placental cytochrome P450 19 with 2.5 uM testosterone
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 275.15, ALogP 3.66, HBA 1, HBD 1, PSA 28.68, QED 0.84
Compound (SMILES): O=S(=O)(c1ccc2c(c1)CNC(CF)C2)N1CCSCC1
InChIKey: SBUKSNPHYWXCDG-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibition of [3H]methyl-AdoMet binding to human phenylethanolamine N-methyl-transferase expressed in Escherichia coli BL21
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 330.45, ALogP 1.41, HBA 4, HBD 1, PSA 49.41, QED 0.91
Compound (SMILES): Fc1ccc2c(c1)CC/C2=C\c1c[nH]cn1
InChIKey: PZPZHHNJIWLCNC-UXBLZVDNSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibitory concentration against human placental cytochrome P450 19 with 2.5 uM testosterone
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 214.24, ALogP 3.04, HBA 1, HBD 1, PSA 28.68, QED 0.78
Compound (SMILES): Fc1ccc2c(c1)CC/C2=C/c1c[nH]cn1
InChIKey: PZPZHHNJIWLCNC-POHAHGRESA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibitory concentration against human placental cytochrome P450 19 with 2.5 uM testosterone
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 214.24, ALogP 3.04, HBA 1, HBD 1, PSA 28.68, QED 0.78
Compound (SMILES): N#Cc1ccc2c(c1)CCC/C2=C/c1c[nH]cn1
InChIKey: AEBLXEQBDHHLKP-QPEQYQDCSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibitory concentration against human placental cytochrome P450 19 with 2.5 uM testosterone
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 235.29, ALogP 3.16, HBA 2, HBD 1, PSA 52.47, QED 0.83
Compound (SMILES): N#Cc1ccc2c(c1)CC/C2=C\c1c[nH]cn1
InChIKey: FFOSLNTUQPRRRB-WUXMJOGZSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibitory concentration against human placental cytochrome P450 19 with 2.5 uM testosterone
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 221.26, ALogP 2.77, HBA 2, HBD 1, PSA 52.47, QED 0.8
Compound (SMILES): N#Cc1ccc2c(c1)CC/C2=C/c1ncc[nH]1
InChIKey: FXOYAFMMJCSSTE-WQLSENKSSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibitory concentration against human placental cytochrome P450 19 with 2.5 uM testosterone
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 221.26, ALogP 2.77, HBA 2, HBD 1, PSA 52.47, QED 0.8
Compound (SMILES): Clc1ccc2c(c1)/C(=C/c1c[nH]cn1)CCC2
InChIKey: IXZHKLPXEBEKJV-IZZDOVSWSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibitory concentration against human placental cytochrome P450 19 with 2.5 uM testosterone
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 244.72, ALogP 3.94, HBA 1, HBD 1, PSA 28.68, QED 0.81
Compound (SMILES): CO[C@H]1CC[C@@H](C(=O)c2ccc3nc4c(cc3c2)CCCO4)CC1
InChIKey: QOTAQTRFJWLFCR-XFHMXUHZSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 325.41, ALogP 3.95, HBA 4, HBD 0, PSA 48.42, QED 0.8
Compound (SMILES): Brc1ccc2c(c1)CC/C2=C/c1c[nH]cn1
InChIKey: SNWLVVNOSVKKRA-POHAHGRESA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibitory concentration against human placental cytochrome P450 19 with 2.5 uM testosterone
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 275.15, ALogP 3.66, HBA 1, HBD 1, PSA 28.68, QED 0.84
Compound (SMILES): C(=C1\CCCc2ccccc21)\c1c[nH]cn1
InChIKey: LBBCKDMLQODDIG-XYOKQWHBSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibitory concentration against human placental cytochrome P450 19 with 2.5 uM testosterone
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 210.28, ALogP 3.29, HBA 1, HBD 1, PSA 28.68, QED 0.77
Compound (SMILES): C(=C1/CCCc2ccccc21)\c1c[nH]cn1
InChIKey: LBBCKDMLQODDIG-WQLSENKSSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibitory concentration against human placental cytochrome P450 19 with 2.5 uM testosterone
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 210.28, ALogP 3.29, HBA 1, HBD 1, PSA 28.68, QED 0.77
Compound (SMILES): C(=C1\CCc2ccccc21)\c1c[nH]cn1
InChIKey: FXLOWXDBTSZJFZ-YRNVUSSQSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: In vitro inhibition of [14C]deoxycorticosterone binding to human cytochrome P450 11B1 expressed in hamster V79 MZh cells
Measurement: IC50 = 25.9 nM (pChEMBL 7.590000152587891)
Descriptors: MW 196.25, ALogP 2.9, HBA 1, HBD 1, PSA 28.68, QED 0.75
Compound (SMILES): C(=C1/CCc2ccccc21)\c1c[nH]cn1
InChIKey: FXLOWXDBTSZJFZ-XFFZJAGNSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibitory concentration against human placental cytochrome P450 19 with 2.5 uM testosterone
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 196.25, ALogP 2.9, HBA 1, HBD 1, PSA 28.68, QED 0.75
Compound (SMILES): Nc1nc(NC[C@H]2CCCN2Cc2c(F)cccc2F)nc2nc(-c3ccco3)nn12
InChIKey: YRPLILVYSXPQBM-GFCCVEGCSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 426.43, ALogP 2.72, HBA 9, HBD 2, PSA 110.4, QED 0.48
Compound (SMILES): CCCCCCCCC#CCCCCCCCC(=O)c1ncc(-c2ccccn2)o1
InChIKey: PFSWYEYBMPLGTD-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibitory concentration against Triacylglycerol hydrolase
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 408.59, ALogP 7.4, HBA 4, HBD 0, PSA 55.99, QED 0.17
Compound (SMILES): O=C(CCCCCc1ccccc1)c1nc2ccccc2o1
InChIKey: PCLBCMUYLOBYMW-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibitory concentration of triacylgylcerol hydrolase using FP-Rh radioligand
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 293.37, ALogP 4.81, HBA 3, HBD 0, PSA 43.1, QED 0.46
Compound (SMILES): O=S(=O)(c1cccc(F)c1)C1(F)CCN(CCc2ccc(F)cc2F)CC1
InChIKey: NJDSCCWXSSWOKI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against human 5-hydroxytryptamine 2c receptor
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 401.43, ALogP 3.88, HBA 3, HBD 0, PSA 37.38, QED 0.71
Compound (SMILES): O=S(=O)(c1ccccc1F)C1(F)CCN(CCc2ccc(F)cc2F)CC1
InChIKey: ZIUKNCKMMHVPCJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against human Dopamine receptor D2
Measurement: Ki = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 401.43, ALogP 3.88, HBA 3, HBD 0, PSA 37.38, QED 0.71
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)c1ncc(-c2ccccc2)o1
InChIKey: JBJNKCWDUQMEEA-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibitory concentration of fatty acid amide hydrolase using FP-Rh radioligand
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 409.61, ALogP 8.56, HBA 3, HBD 0, PSA 43.1, QED 0.15
Compound (SMILES): O=C(CN1CCC(S(=O)(=O)c2ccccc2)CC1)c1ccc(F)cc1F
InChIKey: LMNQDRKEXMRDPO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against human 5-hydroxytryptamine 2c receptor
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 379.43, ALogP 3.09, HBA 4, HBD 0, PSA 54.45, QED 0.75
Compound (SMILES): Nc1nc(N2CCN(Cc3cccc(Cl)c3)CC2)nc2nc(-c3ccco3)nn12
InChIKey: RTXQAEFEJZZDKI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 410.87, ALogP 2.34, HBA 9, HBD 1, PSA 101.61, QED 0.55
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)c1ncc(-c2ccccn2)o1
InChIKey: MTEOAQVTLKPFRA-KTKRTIGZSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibitory concentration against Triacylglycerol hydrolase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 410.6, ALogP 7.96, HBA 4, HBD 0, PSA 55.99, QED 0.15
Compound (SMILES): O=S(=O)(c1ccc(N2CCC2)cc1)C1(F)CCN(CCc2ccc(F)cc2F)CC1
InChIKey: WCUXCSHIFAMMQM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against human 5-hydroxytryptamine 2c receptor
Measurement: Ki = 844 nM (pChEMBL 6.070000171661377)
Descriptors: MW 438.52, ALogP 3.95, HBA 4, HBD 0, PSA 40.62, QED 0.68
Compound (SMILES): Cc1noc(C)c1CN1CCN(c2nc(N)n3nc(-c4ccco4)nc3n2)CC1
InChIKey: FVJXVRHNTAPHCR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]DPCPX binding to rat cerebral cortex adenosine A1 receptor
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 395.43, ALogP 1.29, HBA 11, HBD 1, PSA 127.64, QED 0.54
Compound (SMILES): Nc1nc(NC[C@H]2CCCN2Cc2c(Cl)cncc2Cl)nc2nc(-c3ccco3)nn12
InChIKey: AOKIATHOELUTRB-LLVKDONJSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against Adenosine A1 receptor from rat cerebral cortex was determined using [3H]DPCPX as radioligand
Measurement: Ki > 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 460.33, ALogP 3.14, HBA 10, HBD 2, PSA 123.29, QED 0.45
Compound (SMILES): O=S(=O)(c1ccccc1)C1(F)CCN(CCc2ccc(F)cc2F)CC1
InChIKey: ADVRGUCYVUJICT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against human Dopamine receptor D2
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 383.44, ALogP 3.74, HBA 3, HBD 0, PSA 37.38, QED 0.79
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(-c2ccccc2)o1
InChIKey: GEHXWVPLQWJJQM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamide breakdown
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 333.43, ALogP 5.72, HBA 3, HBD 0, PSA 43.1, QED 0.37
Compound (SMILES): Nc1nc(NC[C@H]2CCCN2Cc2ccnc(Cl)c2)nc2nc(-c3ccco3)nn12
InChIKey: VVMVEYXYKWDARP-CYBMUJFWSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Antagonist activity at rat adenosine A2A receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 425.88, ALogP 2.49, HBA 10, HBD 2, PSA 123.29, QED 0.45
Compound (SMILES): Nc1nc(N2CCN(Cc3c(F)cc(F)cc3F)CC2)nc2nc(-c3ccco3)nn12
InChIKey: MHPYRFGHBLNOJV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]DPCPX binding to rat cerebral cortex adenosine A1 receptor
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 430.39, ALogP 2.1, HBA 9, HBD 1, PSA 101.61, QED 0.53
Compound (SMILES): O=C(CCCCCc1ccccc1)c1ncc(-c2ccccn2)o1
InChIKey: UDBYMCCQYQOBML-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibitory concentration of fatty acid amide hydrolase using FP-Rh radioligand
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 320.39, ALogP 4.72, HBA 4, HBD 0, PSA 55.99, QED 0.44
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(-c2ccccn2)o1
InChIKey: ILOIOIGZFHGSMS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibitory concentration against Fatty-acid amide hydrolase
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 334.42, ALogP 5.11, HBA 4, HBD 0, PSA 55.99, QED 0.4
Compound (SMILES): Cc1ccccc1C1CCN(C(=O)Nc2ccc(C(F)(F)F)cc2)CC1
InChIKey: JRQGZKOEKPZRAE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Effective concentration against rat transient receptor potential vanilloid 1 receptor (n=2)
Measurement: EC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 362.39, ALogP 5.43, HBA 1, HBD 1, PSA 32.34, QED 0.76
Compound (SMILES): O=C(CCCCCc1ccccc1)c1nc2ncccc2o1
InChIKey: VPZHQLPAKFVGKX-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibitory concentration of triacylgylcerol hydrolase using FP-Rh radioligand
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 294.35, ALogP 4.21, HBA 4, HBD 0, PSA 55.99, QED 0.48
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nc2ncccc2o1
InChIKey: OVFUWDCWLWBDJD-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full-length human DAGLalpha expressed in HEK293T cell membranes using para-nitrophenylbutyrate by colorimetric assay
Measurement: IC50 = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 308.38, ALogP 4.6, HBA 4, HBD 0, PSA 55.99, QED 0.45
Compound (SMILES): O=C(CCCCCCCc1ccccc1)c1ncc(-c2ccccn2)o1
InChIKey: DZTIVNKCUGXBSS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibitory concentration of fatty acid amide hydrolase using FP-Rh radioligand
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 348.45, ALogP 5.5, HBA 4, HBD 0, PSA 55.99, QED 0.36
Compound (SMILES): O=C(CCCCCCCCc1ccccc1)c1ncc(-c2ccccn2)o1
InChIKey: URDDIAAUTHEBLU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibitory concentration of fatty acid amide hydrolase using FP-Rh radioligand
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 362.47, ALogP 5.89, HBA 4, HBD 0, PSA 55.99, QED 0.31
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(-c2ncccn2)o1
InChIKey: WKSMLSANQBGGFS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamide breakdown
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 335.41, ALogP 4.51, HBA 5, HBD 0, PSA 68.88, QED 0.42
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N1CCN(c2ccncc2)CC1
InChIKey: XWOBPSKJNFBNJL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Effective concentration against rat transient receptor potential vanilloid 1 receptor (n=6)
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 316.79, ALogP 3.09, HBA 3, HBD 1, PSA 48.47, QED 0.93
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)NC1CCN(c2ncccc2C(F)(F)F)C1
InChIKey: UZLXDYWGWVNJLO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Effective concentration against human transient receptor potential vanilloid 1 receptor (n=6); Inactive
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.34, ALogP 4.52, HBA 3, HBD 2, PSA 57.26, QED 0.72
Compound (SMILES): CCCCCCCCC#CCCCCCCCC(=O)c1nc2ncccc2o1
InChIKey: DBMKKVSGBYKSFI-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibitory concentration against Triacylglycerol hydrolase
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 382.55, ALogP 6.89, HBA 4, HBD 0, PSA 55.99, QED 0.2
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)C1(F)CCN(CCc2ccc(F)cc2F)CC1
InChIKey: VDURQHWFSXZAER-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against human 5-hydroxytryptamine 2c receptor
Measurement: Ki = 176 nM (pChEMBL 6.75)
Descriptors: MW 401.43, ALogP 3.88, HBA 3, HBD 0, PSA 37.38, QED 0.56
Compound (SMILES): O=C(Nc1cccc2cnccc12)N1CCN(c2ccccc2C(F)(F)F)CC1
InChIKey: BLRBXYURHNSELP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Effective concentration against rat transient receptor potential vanilloid 1 receptor (n=3)
Measurement: EC50 = 7290 nM (pChEMBL 5.139999866485596)
Descriptors: MW 400.4, ALogP 4.61, HBA 3, HBD 1, PSA 48.47, QED 0.68
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cn1)N1CCN(c2ccccc2C(F)(F)F)CC1
InChIKey: JYUGYSAVKIDZKF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: In vitro inhibition of anandamide activated human TRPV1 receptor in [Ca2+] influx assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 418.34, ALogP 4.47, HBA 3, HBD 1, PSA 48.47, QED 0.73
Compound (SMILES): O=S(=O)(c1ccc(-n2cccn2)cc1)C1(F)CCN(CCc2ccc(F)cc2F)CC1
InChIKey: UQBVRNKSOWSPQR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against human 5-hydroxytryptamine 2c receptor
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 449.5, ALogP 3.93, HBA 5, HBD 0, PSA 55.2, QED 0.57
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(-c2cccs2)o1
InChIKey: CFBRVIBLBRUALR-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 339.46, ALogP 5.78, HBA 4, HBD 0, PSA 43.1, QED 0.37
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(-c2ccco2)o1
InChIKey: TWQKSZUNMHKBKF-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of TGH
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 323.39, ALogP 5.31, HBA 4, HBD 0, PSA 56.24, QED 0.4
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIKey: HFYMEXOYISDCMY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: In vitro inhibition of anandamide activated human TRPV1 receptor in [Ca2+] influx assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 395.34, ALogP 3.36, HBA 5, HBD 1, PSA 91.61, QED 0.64
Compound (SMILES): Cc1cccnc1C1CCN(C(=O)Nc2ccc(C(F)(F)F)cc2)CC1
InChIKey: DOUBDNJQWXEMSU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Effective concentration against rat transient receptor potential vanilloid 1 receptor (n=2)
Measurement: EC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 363.38, ALogP 4.82, HBA 2, HBD 1, PSA 45.23, QED 0.83
Compound (SMILES): O=S(=O)(c1ccc(-n2ccnn2)cc1)C1(F)CCN(CCc2ccc(F)cc2F)CC1
InChIKey: ROUIKLYEGNFVSJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against human Dopamine receptor D2
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 450.49, ALogP 3.32, HBA 6, HBD 0, PSA 68.09, QED 0.58
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIKey: FADBMGBZPIJMIQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: In vitro inhibition of anandamide activated human TRPV1 receptor in [Ca2+] influx assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 418.34, ALogP 4.47, HBA 3, HBD 1, PSA 48.47, QED 0.73
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)C1(F)CCN(CCc2ccc(F)cc2F)CC1
InChIKey: WGCMIWIMQFOYOI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity against human IKr channel
Measurement: Ki = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 417.88, ALogP 4.4, HBA 3, HBD 0, PSA 37.38, QED 0.72