lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)OC(=O)NCc1cn([C@H]2C[C@@H](C(=O)N3CCC[C@H]3C#N)N(C(=O)CCCc3ccccc3)C2)nn1
InChIKey: HMJOYYGIKBZMGB-HJOGWXRNSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 assessed as pNA release from Gly-Pro-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 535.65, ALogP 2.98, HBA 8, HBD 1, PSA 133.45, QED 0.55
Compound (SMILES): CC(C)(C)OC(=O)NCc1cn([C@H]2C[C@@H](C(=O)N3CCCC3)N(C(=O)CCCc3ccccc3)C2)nn1
InChIKey: XZWNABGHXTWXJY-GOTSBHOMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 assessed as pNA release from Gly-Pro-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 510.64, ALogP 3.09, HBA 7, HBD 1, PSA 109.66, QED 0.58
Compound (SMILES): O=C([C@@H]1C[C@H](n2cc(-c3ccccc3)nn2)CN1C(=O)OCc1ccccc1)N1CCCC1
InChIKey: ZVZDAIZKFBCFER-GMAHTHKFSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 assessed as pNA release from Gly-Pro-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 445.52, ALogP 3.52, HBA 6, HBD 0, PSA 80.56, QED 0.6
Compound (SMILES): O=C([C@@H]1C[C@H](n2cc(-c3ccccc3)nn2)CN1C(=O)CCCc1ccccc1)N1CCCC1
InChIKey: XEMPWSHBHVUNIX-ZCYQVOJMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 assessed as pNA release from Gly-Pro-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 457.58, ALogP 3.73, HBA 5, HBD 0, PSA 71.33, QED 0.54
Compound (SMILES): O=C([C@@H]1C[C@H](n2cc(-c3ccc(F)cc3)nn2)CN1C(=O)CCCc1ccccc1)N1CCCC1
InChIKey: LGXNBGWSOROIQH-ZCYQVOJMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 assessed as pNA release from Gly-Pro-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 475.57, ALogP 3.87, HBA 5, HBD 0, PSA 71.33, QED 0.52
Compound (SMILES): O=C([C@@H]1C[C@H](n2cc(-c3ccc(F)cc3F)nn2)CN1C(=O)CCCc1ccccc1)N1CCCC1
InChIKey: GXPGTUGZWGADDE-OFVILXPXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 assessed as pNA release from Gly-Pro-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 493.56, ALogP 4.01, HBA 5, HBD 0, PSA 71.33, QED 0.5
Compound (SMILES): O=C([C@@H]1C[C@H](n2cc(-c3ccc(F)c(F)c3)nn2)CN1C(=O)CCCc1ccccc1)N1CCCC1
InChIKey: DEQVLBIWXHYBPS-OFVILXPXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 assessed as pNA release from Gly-Pro-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 493.56, ALogP 4.01, HBA 5, HBD 0, PSA 71.33, QED 0.5
Compound (SMILES): O=C([C@@H]1C[C@H](n2cc(-c3ccccc3Cl)nn2)CN1C(=O)CCCc1ccccc1)N1CCCC1
InChIKey: NGVSKMRZCNELBT-OFVILXPXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 assessed as pNA release from Gly-Pro-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 492.02, ALogP 4.39, HBA 5, HBD 0, PSA 71.33, QED 0.49
Compound (SMILES): O=C([C@@H]1C[C@H](n2cc(-c3ccc(Br)cc3)nn2)CN1C(=O)CCCc1ccccc1)N1CCCC1
InChIKey: REMTXTLDXIZVKS-ZCYQVOJMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 assessed as pNA release from Gly-Pro-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 536.47, ALogP 4.49, HBA 5, HBD 0, PSA 71.33, QED 0.45
Compound (SMILES): O=C([C@@H]1C[C@H](n2cc(-c3ccccn3)nn2)CN1C(=O)OCc1ccccc1)N1CCCC1
InChIKey: YDHVNENQKDYTSG-UGKGYDQZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 assessed as pNA release from Gly-Pro-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 446.51, ALogP 2.91, HBA 7, HBD 0, PSA 93.45, QED 0.6
Compound (SMILES): O=C([C@@H]1C[C@H](n2cc(-c3ccccn3)nn2)CN1C(=O)CCCc1ccccc1)N1CCCC1
InChIKey: OMBBTNGSWHFDOL-URXFXBBRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 assessed as pNA release from Gly-Pro-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 458.57, ALogP 3.13, HBA 6, HBD 0, PSA 84.22, QED 0.54
Compound (SMILES): O=C([C@@H]1C[C@H](n2cc(COCc3ccccc3)nn2)CN1C(=O)CCCc1ccccc1)N1CCCC1
InChIKey: XYKUHZZLDLVBTI-SVBPBHIXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 assessed as pNA release from Gly-Pro-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 501.63, ALogP 3.78, HBA 6, HBD 0, PSA 80.56, QED 0.42
Compound (SMILES): Cl.NCc1cn([C@H]2C[C@@H](C(=O)N3CCCC3)N(C(=O)CCCc3ccccc3)C2)nn1
InChIKey: CSLWILGCRZGZDE-FKLPMGAJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 assessed as pNA release from Gly-Pro-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 410.52, ALogP 1.52, HBA 6, HBD 1, PSA 97.35, QED 0.75
Compound (SMILES): CN(C)Cc1cn([C@H]2C[C@@H](C(=O)N3CCCC3)N(C(=O)CCCc3ccccc3)C2)nn1
InChIKey: RWHQITUHAXJAQA-VXKWHMMOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 assessed as pNA release from Gly-Pro-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 438.58, ALogP 2.13, HBA 6, HBD 0, PSA 74.57, QED 0.63
Compound (SMILES): O=C([C@@H]1C[C@H](n2cc(CN3CCOCC3)nn2)CN1C(=O)CCCc1ccccc1)N1CCCC1
InChIKey: FHDVBADBEQSCNW-ZEQRLZLVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 assessed as pNA release from Gly-Pro-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 480.61, ALogP 1.9, HBA 7, HBD 0, PSA 83.8, QED 0.57
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(Cc2cn([C@H]3C[C@@H](C(=O)N4CCCC4)N(C(=O)CCCc4ccccc4)C3)nn2)CC1
InChIKey: LPMUXXBRNGPFML-SVBPBHIXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 assessed as pNA release from Gly-Pro-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 579.75, ALogP 3.12, HBA 8, HBD 0, PSA 104.11, QED 0.47
Compound (SMILES): O=C([C@@H]1C[C@H](n2cc(CN3CCNCC3)nn2)CN1C(=O)CCCc1ccccc1)N1CCCC1
InChIKey: ZSJCNAYNTHHHOM-ZEQRLZLVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 assessed as pNA release from Gly-Pro-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 479.63, ALogP 1.47, HBA 7, HBD 1, PSA 86.6, QED 0.62
Compound (SMILES): [N-]=[N+]=N[C@H]1C[C@@H](C(=O)N2CCCC2)N(C(=O)OCc2ccccc2)C1
InChIKey: CRXCLWPNSBSEQL-GJZGRUSLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 assessed as pNA release from Gly-Pro-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 343.39, ALogP 2.7, HBA 4, HBD 0, PSA 98.61, QED 0.48
Compound (SMILES): [N-]=[N+]=N[C@H]1C[C@@H](C(=O)N2CCCC2)N(C(=O)CCCc2ccccc2)C1
InChIKey: COFDNGGDLKZPRK-IRXDYDNUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 assessed as pNA release from Gly-Pro-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 355.44, ALogP 2.91, HBA 3, HBD 0, PSA 89.38, QED 0.45
Compound (SMILES): O=C([C@@H]1C[C@H](n2ccnn2)CN1C(=O)OCc1ccccc1)N1CCCC1
InChIKey: OLDLWKNPJIIOPY-IRXDYDNUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 assessed as pNA release from Gly-Pro-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.43, ALogP 1.85, HBA 6, HBD 0, PSA 80.56, QED 0.82
Compound (SMILES): Cc1cc(=O)oc2cc(OCC(=O)NN3C(=O)CSC3c3ccc(Cl)cc3)ccc12
InChIKey: LEOTZYYJWJBQHV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain MAOA using kinuramine as substrate preincubated for 30 mins prior to substrate addition measured after 30 mins by fluorometric assay
Measurement: Ki = 0.0109 nM (pChEMBL 10.960000038146973)
Descriptors: MW 444.9, ALogP 3.44, HBA 6, HBD 1, PSA 88.85, QED 0.61
Compound (SMILES): Cc1cc(=O)oc2cc(OCC(=O)NN)ccc12
InChIKey: UFDAEMFJMQOINV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain MAOA using kinuramine as substrate preincubated for 30 mins prior to substrate addition measured after 30 mins by fluorometric assay
Measurement: Ki = 0.0112 nM (pChEMBL 10.949999809265137)
Descriptors: MW 248.24, ALogP 0.47, HBA 5, HBD 2, PSA 94.56, QED 0.36
Compound (SMILES): Cc1cc(=O)oc2cc(OCc3nnc(S)o3)ccc12
InChIKey: RSKVKORMFAWJMY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain MAOA using kinuramine as substrate preincubated for 30 mins prior to substrate addition measured after 30 mins by fluorometric assay
Measurement: Ki = 0.012 nM (pChEMBL 10.920000076293945)
Descriptors: MW 290.3, ALogP 2.35, HBA 7, HBD 1, PSA 78.36, QED 0.59
Compound (SMILES): Cc1cc(=O)oc2cc(OCc3nnc(S)s3)ccc12
InChIKey: ZPMXSQJCRILBCE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain MAOA using kinuramine as substrate preincubated for 30 mins prior to substrate addition measured after 30 mins by fluorometric assay
Measurement: Ki = 0.011 nM (pChEMBL 10.960000038146973)
Descriptors: MW 306.37, ALogP 2.82, HBA 7, HBD 1, PSA 65.22, QED 0.6
Compound (SMILES): NCCCCCNCc1ccc(OC2=CC(=O)c3ccccc3C2=O)cc1.O=C(O)C(F)(F)F
InChIKey: BXAKWBZJEZMAEB-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Mixed type inhibition of Trypanosoma brucei TR using varying levels of trypanothione disulfide assessed as inhibition constant for enzyme-inhibitor complex by Lineweaver-Burk plot
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 364.45, ALogP 3.25, HBA 5, HBD 2, PSA 81.42, QED 0.67
Compound (SMILES): NCCCCCNCc1ccc(OC2=CC(=O)c3cc4ccccc4cc3C2=O)cc1.O=C(O)C(F)(F)F
InChIKey: RHHNWJCCBPASBZ-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Mixed type inhibition of Trypanosoma brucei TR using varying levels of trypanothione disulfide assessed as inhibition constant for enzyme-inhibitor complex by Lineweaver-Burk plot
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 414.51, ALogP 4.4, HBA 5, HBD 2, PSA 81.42, QED 0.51
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1cnc(NC2COC2)nc1OC1CCC1
InChIKey: AFKQHHWNLCNDIV-DCJPBNRXSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by HTRF assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 414.51, ALogP 1.89, HBA 7, HBD 3, PSA 105.6, QED 0.65
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1cnc(N[C@@H]2CCOC2)nc1OC1CCC1
InChIKey: WOGPRQJEAZLPIH-OMUUVRBHSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by HTRF assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 428.53, ALogP 2.28, HBA 7, HBD 3, PSA 105.6, QED 0.64
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1cnc(N[C@H]2CCOC2)nc1OC1CCC1
InChIKey: WOGPRQJEAZLPIH-BEWTZUMSSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by HTRF assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 428.53, ALogP 2.28, HBA 7, HBD 3, PSA 105.6, QED 0.64
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1cnc(NC2CCOCC2)nc1OC1CCC1
InChIKey: OQYNPGFEABZSEN-XVVRHBAHSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by HTRF assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 442.56, ALogP 2.67, HBA 7, HBD 3, PSA 105.6, QED 0.62
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1cnc(NC2CCS(=O)(=O)CC2)nc1OC1CCC1
InChIKey: IPMLXGOWSYFXAV-XVVRHBAHSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by HTRF assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 490.63, ALogP 2.07, HBA 8, HBD 3, PSA 130.51, QED 0.55
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1cnc(NCCO)nc1OC1CCC1
InChIKey: CQBDSHCGYWLMPX-JFCQCOQKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by HTRF assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 402.5, ALogP 1.48, HBA 7, HBD 4, PSA 116.6, QED 0.55
Compound (SMILES): CC(C)(CO)Nc1ncc(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)c(OC2CCC2)n1
InChIKey: FVDARAUNAZZETI-LAUHKBAVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by HTRF assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 430.55, ALogP 2.26, HBA 7, HBD 4, PSA 116.6, QED 0.52
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1cnc(N[C@H]2CCOC2)nc1C1CCCC1
InChIKey: VMTZDIHMLVWUQZ-CKAXPNCZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2 by HTRF assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 426.56, ALogP 3, HBA 6, HBD 3, PSA 96.37, QED 0.67
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1cnc(N[C@H]2CCC[C@H]2O)nc1C1CCCC1
InChIKey: YKQCVLCYKQLBRQ-ZLWLFCAGSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by HTRF assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 440.59, ALogP 3.13, HBA 6, HBD 4, PSA 107.37, QED 0.56
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1cnc(N[C@H]2CCNC2=O)nc1C1CCCC1
InChIKey: PVQLKYMMJSZPJU-SLBRBMSJSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by HTRF assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 439.56, ALogP 2.1, HBA 6, HBD 4, PSA 116.24, QED 0.56
Compound (SMILES): CC(=O)N1CC[C@@H](Nc2ncc(C(=O)N[C@H]3C4CC5CC3C[C@](O)(C5)C4)c(C3CCCC3)n2)C1
InChIKey: HMDLNYGUBJHNCX-YUPDDOEJSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by HTRF assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 467.61, ALogP 2.84, HBA 6, HBD 3, PSA 107.45, QED 0.61
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1cnc(NC2CCOCC2)nc1C1CCCC1
InChIKey: WTLFXXIUVHGLEH-WMZMXCJRSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by HTRF assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 440.59, ALogP 3.39, HBA 6, HBD 3, PSA 96.37, QED 0.65
Compound (SMILES): CC(=O)N1CCC(Nc2ncc(C(=O)N[C@H]3C4CC5CC3C[C@](O)(C5)C4)c(C3CCCC3)n2)CC1
InChIKey: RKZHFFSUFNRVLK-RUJWDSDCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by HTRF assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 481.64, ALogP 3.23, HBA 6, HBD 3, PSA 107.45, QED 0.6
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1cnc(NC2CCS(=O)(=O)CC2)nc1C1CCCC1
InChIKey: BIIUTJISTLJLED-WMZMXCJRSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by HTRF assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 488.65, ALogP 2.79, HBA 7, HBD 3, PSA 121.28, QED 0.58
Compound (SMILES): O=C1CC[C@@H](Nc2ncc(C(=O)N[C@H]3C4CC5CC3C[C@](O)(C5)C4)c(C3CCCC3)n2)CN1
InChIKey: XKZKVWRIDDFALN-UFCYOJHZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by HTRF assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 453.59, ALogP 2.49, HBA 6, HBD 4, PSA 116.24, QED 0.54
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1cnc(NC[C@@H]2CCCO2)nc1C1CCCC1
InChIKey: IHUQFLXGIKCLLM-LBDXGWDMSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by HTRF assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 440.59, ALogP 3.39, HBA 6, HBD 3, PSA 96.37, QED 0.63
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1cnc(NC[C@H]2CCCO2)nc1C1CCCC1
InChIKey: IHUQFLXGIKCLLM-AWUNOLCYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by HTRF assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 440.59, ALogP 3.39, HBA 6, HBD 3, PSA 96.37, QED 0.63
Compound (SMILES): O=C1C[C@H](CNc2ncc(C(=O)N[C@H]3C4CC5CC3C[C@](O)(C5)C4)c(C3CCCC3)n2)CN1
InChIKey: IGXRERZJUMZHCA-NWCFAPLQSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by HTRF assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 453.59, ALogP 2.35, HBA 6, HBD 4, PSA 116.24, QED 0.53
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1cnc(NCCO)nc1C1CCCC1
InChIKey: RISVWPNEPKGDDF-CPAHRSPMSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by HTRF assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 400.52, ALogP 2.21, HBA 6, HBD 4, PSA 107.37, QED 0.58
Compound (SMILES): COCCNc1ncc(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)c(C2CCCC2)n1
InChIKey: GWDRCONDPLEGMJ-JZYFVKOFSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by HTRF assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 414.55, ALogP 2.86, HBA 6, HBD 3, PSA 96.37, QED 0.59
Compound (SMILES): C[C@H](O)CNc1ncc(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)c(C2CCCC2)n1
InChIKey: AMSDAXGEMBQOCX-WLQYVGQJSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by HTRF assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 414.55, ALogP 2.6, HBA 6, HBD 4, PSA 107.37, QED 0.57
Compound (SMILES): C[C@@H](O)CNc1ncc(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)c(C2CCCC2)n1
InChIKey: AMSDAXGEMBQOCX-PNMSOENNSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by HTRF assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 414.55, ALogP 2.6, HBA 6, HBD 4, PSA 107.37, QED 0.57
Compound (SMILES): CC(C)(CO)Nc1ncc(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)c(C2CCCC2)n1
InChIKey: MPDGGGHSMKQUPM-XKRYALBDSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by HTRF assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 428.58, ALogP 2.99, HBA 6, HBD 4, PSA 107.37, QED 0.55
Compound (SMILES): CCN(CC)CCOc1cccc(Nc2nc(-c3ccc(Cl)cc3)cc(-c3ccc(Cl)cc3)n2)c1
InChIKey: YFDRYCDHDMZGBD-UHFFFAOYSA-N
Target: Advanced glycosylation end product-specific receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q15109
Assay: Inhibition of biotinylated human RAGE/amyloid beta interaction incubated for 120 mins by ELISA assay
Measurement: IC50 = 10530 nM (pChEMBL 4.980000019073486)
Descriptors: MW 507.47, ALogP 7.58, HBA 5, HBD 1, PSA 50.28, QED 0.24
Compound (SMILES): O=c1[nH]c(Cc2ccccc2)nc2c1cnn2C1CCOCC1
InChIKey: HACIQJUXQZLQEN-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of human recombinant PDE9A expressed in Sf9 cells using [3H]cGMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 310.36, ALogP 2.06, HBA 5, HBD 1, PSA 72.8, QED 0.8
Compound (SMILES): C[C@@H]1CN(Cc2ccccc2)C[C@H]1c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1
InChIKey: RVEJWGYZBXCGGM-DNVCBOLYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of human recombinant PDE1C expressed in Sf9 cells using [3H]cAMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 393.49, ALogP 2.71, HBA 6, HBD 1, PSA 76.04, QED 0.74
Compound (SMILES): C[C@H]1CN(Cc2ccccc2)C[C@@H]1c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1
InChIKey: RVEJWGYZBXCGGM-KXBFYZLASA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of human recombinant PDE9A expressed in Sf9 cells using [3H]cGMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 393.49, ALogP 2.71, HBA 6, HBD 1, PSA 76.04, QED 0.74
Compound (SMILES): CC[C@@H]1CN(Cc2ccccc2)C[C@H]1c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1
InChIKey: BRMLQSDHYPTXMV-YLJYHZDGSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of human recombinant PDE9A expressed in Sf9 cells using [3H]cGMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 407.52, ALogP 3.1, HBA 6, HBD 1, PSA 76.04, QED 0.7
Compound (SMILES): C[C@@H]1CNC[C@H]1c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1
InChIKey: PYXRQSYDODFUOC-MWLCHTKSSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of human recombinant PDE9A expressed in Sf9 cells using [3H]cGMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 303.37, ALogP 0.79, HBA 6, HBD 2, PSA 84.83, QED 0.86
Compound (SMILES): C[C@@H]1CN(Cc2ccccc2F)C[C@H]1c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1
InChIKey: FVSFTKVUXVUPHI-RDTXWAMCSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of human recombinant PDE9A expressed in Sf9 cells using [3H]cGMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 411.48, ALogP 2.85, HBA 6, HBD 1, PSA 76.04, QED 0.71
Compound (SMILES): C[C@@H]1CN(Cc2cccc(F)c2)C[C@H]1c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1
InChIKey: JPRBQBBNWFDFSU-AUUYWEPGSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of human recombinant PDE9A expressed in Sf9 cells using [3H]cGMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 411.48, ALogP 2.85, HBA 6, HBD 1, PSA 76.04, QED 0.71
Compound (SMILES): C[C@@H]1CN(Cc2ccc(F)cc2)C[C@H]1c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1
InChIKey: GGDJPBJMQBKBTC-AUUYWEPGSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of human recombinant PDE9A expressed in Sf9 cells using [3H]cGMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 411.48, ALogP 2.85, HBA 6, HBD 1, PSA 76.04, QED 0.71
Compound (SMILES): COc1ccc(CN2C[C@@H](C)[C@H](c3nc4c(cnn4C4CCOCC4)c(=O)[nH]3)C2)cc1
InChIKey: RHYNVXDLIQWYAD-FOIQADDNSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of human recombinant PDE9A expressed in Sf9 cells using [3H]cGMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 423.52, ALogP 2.72, HBA 7, HBD 1, PSA 85.27, QED 0.68
Compound (SMILES): C[C@@H]1CN(Cc2ccccn2)C[C@H]1c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1
InChIKey: JBTGYAXCRIIETN-RDTXWAMCSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of human recombinant PDE9A expressed in Sf9 cells using [3H]cGMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 394.48, ALogP 2.1, HBA 7, HBD 1, PSA 88.93, QED 0.73
Compound (SMILES): Cc1ccc(CN2C[C@@H](C)[C@H](c3nc4c(cnn4C4CCOCC4)c(=O)[nH]3)C2)cn1
InChIKey: YZDGDEYKWUSLMC-AUUYWEPGSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of human recombinant PDE9A expressed in Sf9 cells using [3H]cGMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 408.51, ALogP 2.41, HBA 7, HBD 1, PSA 88.93, QED 0.71
Compound (SMILES): Cc1cnc(CN2C[C@@H](C)[C@H](c3nc4c(cnn4C4CCOCC4)c(=O)[nH]3)C2)cn1
InChIKey: SLGDRDRKRVINOQ-FZKQIMNGSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of human recombinant PDE9A expressed in Sf9 cells using [3H]cGMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 409.49, ALogP 1.81, HBA 8, HBD 1, PSA 101.82, QED 0.7
Compound (SMILES): Cc1ncc(CN2C[C@@H](C)[C@H](c3nc4c(cnn4C4CCOCC4)c(=O)[nH]3)C2)cn1
InChIKey: NSQQRRZNJBQREO-FZKQIMNGSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of human recombinant PDE9A expressed in Sf9 cells using [3H]cGMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 409.49, ALogP 1.81, HBA 8, HBD 1, PSA 101.82, QED 0.7
Compound (SMILES): C[C@@H]1CN(Cc2ncccn2)C[C@H]1c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1
InChIKey: IWXUVYOOUMLUTQ-CZUORRHYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of human recombinant PDE9A expressed in Sf9 cells using [3H]cGMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 395.47, ALogP 1.5, HBA 8, HBD 1, PSA 101.82, QED 0.71
Compound (SMILES): CO[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12
InChIKey: DMKRZIKUGNDODB-XOJMLDNQSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 619.44 nM (pChEMBL 6.210000038146973)
Descriptors: MW 314.43, ALogP 3.49, HBA 3, HBD 0, PSA 43.37, QED 0.74
Compound (SMILES): CCO[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12
InChIKey: DQLFFCLXGURTNR-YBKKEEBTSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 559.76 nM (pChEMBL 6.25)
Descriptors: MW 328.45, ALogP 3.88, HBA 3, HBD 0, PSA 43.37, QED 0.77
Compound (SMILES): Oc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccnc4[nH]c(-c5ccccc5)cc34)[nH]2)cc1
InChIKey: HFDJAPMETZJFMI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged wild type EGFR ( 668 to 1210 residues) cytoplasmic domain expressed in baculovirus expression system preincubated for 20 mins followed by addition of [33P]-ATP measured after 2 hrs by filter-binding method
Measurement: IC50 = 49.2 nM (pChEMBL 7.309999942779541)
Descriptors: MW 446.49, ALogP 6.8, HBA 3, HBD 3, PSA 77.59, QED 0.28
Compound (SMILES): Fc1ccc(-c2nc(-c3ccccc3)[nH]c2-c2ccnc3[nH]ccc23)cc1
InChIKey: JBLFPGGFDBDDSL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged wild type EGFR ( 668 to 1210 residues) cytoplasmic domain expressed in baculovirus expression system preincubated for 20 mins followed by addition of [33P]-ATP measured after 2 hrs by filter-binding method
Measurement: IC50 = 712 nM (pChEMBL 6.150000095367432)
Descriptors: MW 354.39, ALogP 5.43, HBA 2, HBD 2, PSA 57.36, QED 0.45
Compound (SMILES): Fc1ccc(-c2nc(-c3ccccc3)[nH]c2-c2ccnc3[nH]c(-c4ccccc4)cc23)cc1
InChIKey: AZFUYVNWRUXRLD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged wild type EGFR ( 668 to 1210 residues) cytoplasmic domain expressed in baculovirus expression system preincubated for 20 mins followed by addition of [33P]-ATP measured after 2 hrs by filter-binding method
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 430.49, ALogP 7.09, HBA 2, HBD 2, PSA 57.36, QED 0.31
Compound (SMILES): CC[C@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NCC(C)C
InChIKey: GPJMPGWBMWJZEY-HFYAYSLXSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of recombinant BACE2
Measurement: Ki = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 649.86, ALogP 4.05, HBA 6, HBD 4, PSA 136.71, QED 0.18
Compound (SMILES): CC(C)CNC(=O)[C@@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)[C@H](C)O
InChIKey: UZFAOTIMARRSKT-QRMRYRAMSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of recombinant BACE2
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 665.86, ALogP 3.03, HBA 7, HBD 5, PSA 156.94, QED 0.16
Compound (SMILES): CC(C)CNC(=O)[C@@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)[C@@H](C)O
InChIKey: UZFAOTIMARRSKT-TYUOOWEOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 expressed in Escherichia coli using Arg- Glu(EDANS)-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys(Dabcyl)-Arg as substrate by fluorimetric analysis
Measurement: Ki = 98.8 nM (pChEMBL 7)
Descriptors: MW 665.86, ALogP 3.03, HBA 7, HBD 5, PSA 156.94, QED 0.16
Compound (SMILES): CCc1cn2c3c(cc(C(=O)N[C@H](CN[C@H](C(=O)NCC(C)C)[C@H](C)O)Cc4ccccc4)cc13)N(C)S(=O)(=O)CC2
InChIKey: PQSORGYMZCKRDU-QLADTWODSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human neuroblastoma cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 597.78, ALogP 2.44, HBA 7, HBD 4, PSA 132.77, QED 0.25
Compound (SMILES): CCC[C@H](O)[C@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc2c3c(c1)c(CC)cn3CCS(=O)(=O)N2C)C(=O)NCC(C)C
InChIKey: LWOMHNWWEBISDH-NSGJQZOKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 expressed in Escherichia coli using Arg- Glu(EDANS)-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys(Dabcyl)-Arg as substrate by fluorimetric analysis
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 625.84, ALogP 3.22, HBA 7, HBD 4, PSA 132.77, QED 0.22
Compound (SMILES): CCC[C@H](O)[C@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc2c3c(c1)c(CC)cn3CC(C)(C)S(=O)(=O)N2C)C(=O)NCC(C)C
InChIKey: WPEFUXWXSZSMFS-NAYUSWPISA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of recombinant BACE2
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 653.89, ALogP 3.99, HBA 7, HBD 4, PSA 132.77, QED 0.21
Compound (SMILES): CCC[C@H](O)[C@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc2c3c(c1)c(CC)cn3CC1(CC1)S(=O)(=O)N2C)C(=O)NC(C)C
InChIKey: RMFNZPLDSHNPGA-NSGJQZOKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human neuroblastoma cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 637.85, ALogP 3.5, HBA 7, HBD 4, PSA 132.77, QED 0.23
Compound (SMILES): Oc1ccccc1/C=N/c1ccc(Cc2ccc(/N=C/c3ccccc3O)c(O)c2)cc1O
InChIKey: MEPWBBDBUKHMRO-LPHFKDDMSA-N
Target: Protective antigen (SINGLE PROTEIN), Bacillus anthracis
UniProt: P13423
Assay: Inhibition of Bacillus anthracis Protective antigen-mediated cytotoxicity in HT1080 cells compound co-treated for 5 hrs with antigen measured after 48 hrs by MTT assay in presence of FP59
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 438.48, ALogP 5.6, HBA 6, HBD 4, PSA 105.64, QED 0.29
Compound (SMILES): NC(=O)c1ccccc1NC(=O)c1ccc(C(=O)Nc2ccccc2C(N)=O)cc1
InChIKey: PIDYOOGTVDDMEE-UHFFFAOYSA-N
Target: Protective antigen (SINGLE PROTEIN), Bacillus anthracis
UniProt: P13423
Assay: Inhibition of Bacillus anthracis Protective antigen-mediated cytotoxicity in HT1080 cells compound co-treated for 5 hrs with antigen measured after 48 hrs by MTT assay in presence of FP59
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.41, ALogP 2.39, HBA 4, HBD 4, PSA 144.38, QED 0.5
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1N1CCN(c2ccccc2)CC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: VMGFEHAHCAZMLB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 579.62, ALogP 4.36, HBA 6, HBD 2, PSA 94.64, QED 0.39
Compound (SMILES): Cc1cccc(N2CCN(c3nc(C(F)(F)F)ccc3CNC(=O)C(C)c3ccc(NS(C)(=O)=O)c(F)c3)CC2)c1
InChIKey: GGWPUOWLBCAARF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 593.65, ALogP 4.67, HBA 6, HBD 2, PSA 94.64, QED 0.37
Compound (SMILES): Cc1ccc(N2CCN(c3nc(C(F)(F)F)ccc3CNC(=O)C(C)c3ccc(NS(C)(=O)=O)c(F)c3)CC2)cc1
InChIKey: KXCLISIPSBYMDJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 593.65, ALogP 4.67, HBA 6, HBD 2, PSA 94.64, QED 0.37
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1N1CCN(c2ccccc2F)CC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: SABHZVVZROODBM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 597.61, ALogP 4.5, HBA 6, HBD 2, PSA 94.64, QED 0.37
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1N1CCN(c2ccc(F)cc2)CC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: HYOQGXCEMYPYRN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 597.61, ALogP 4.5, HBA 6, HBD 2, PSA 94.64, QED 0.37
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1N1CCN(c2ccc(C(F)(F)F)cc2)CC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: UMQDSQPGKGJAGO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 647.62, ALogP 5.38, HBA 6, HBD 2, PSA 94.64, QED 0.32
Compound (SMILES): COc1ccc(N2CCN(c3nc(C(F)(F)F)ccc3CNC(=O)C(C)c3ccc(NS(C)(=O)=O)c(F)c3)CC2)cc1
InChIKey: PYYQUBQDJYGJLH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 609.65, ALogP 4.37, HBA 7, HBD 2, PSA 103.87, QED 0.35
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1N1CCN(c2ccccn2)CC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: DMURRWZLAUOOTM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 580.61, ALogP 3.75, HBA 7, HBD 2, PSA 107.53, QED 0.39
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1N1CCN(c2ncccc2Cl)CC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: POVISUPNMKAOHM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 615.05, ALogP 4.41, HBA 7, HBD 2, PSA 107.53, QED 0.36
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)c1cc(Cl)ccc1O
InChIKey: FJIIZNKTKISOBM-UHFFFAOYSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Antagonist activity at non-desensitizing human P2X1 receptor ( P2X2/P2X1 chimera) expressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium influx pre-incubated for 30 mins before ATP stimulation by FLIPR assay relative to control
Measurement: IC50 = 29.3 nM (pChEMBL 7.53000020980835)
Descriptors: MW 316.57, ALogP 4.6, HBA 2, HBD 2, PSA 49.33, QED 0.85
Compound (SMILES): O=C(Nc1cc(F)cc(F)c1)c1cc(Cl)ccc1O
InChIKey: FRVRBHNCPAKNHJ-UHFFFAOYSA-N
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx preincubated for 30 mins followed by ATP addition by Fluo-4 AM dye-based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 283.66, ALogP 3.58, HBA 2, HBD 2, PSA 49.33, QED 0.88
Compound (SMILES): CCCCN(c1c(OC)nn2c(-c3c(OC)cc(COCC)cc3OC)csc12)C1CCOCC1
InChIKey: MKMSLJYQGXJIQH-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at CRF1 receptor in human IMR32 cells assessed as inhibition of CRF-induced intracellular cAMP accumulation after 30 mins by immunoassay
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 503.67, ALogP 5.41, HBA 9, HBD 0, PSA 66.69, QED 0.33
Compound (SMILES): COc1ccc(S(=O)(=O)n2cc(C)c3cc(Cl)ccc32)cc1NC1CCN(C)CC1
InChIKey: ZPUAIXYROPYWKA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 5 mins by LC-MS/MS analysis in presence of NADPH
Measurement: IC50 = 6460 nM (pChEMBL 5.190000057220459)
Descriptors: MW 447.99, ALogP 4.35, HBA 6, HBD 1, PSA 63.57, QED 0.63
Compound (SMILES): COc1ccc(S(=O)(=O)n2cc(C)c3cc(Cl)cnc32)cc1NC1CCN(C)CC1
InChIKey: XRDVQWJPAZZLKN-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate after 10 mins by LC-MS/MS analysis in presence of NADPH
Measurement: IC50 > 45000 nM (pChEMBL 4.3470001220703125)
Descriptors: MW 448.98, ALogP 3.75, HBA 7, HBD 1, PSA 76.46, QED 0.64
Compound (SMILES): CCCCN(C(=O)NCc1ccc(C(=O)NO)cc1)c1ccccc1
InChIKey: BGJUYFUGIDPBBW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in Sf9 cells incubated for 2 hrs using RHKK-Ac fluorogenic substrate
Measurement: IC50 = 8120 nM (pChEMBL 5.090000152587891)
Descriptors: MW 341.41, ALogP 3.32, HBA 3, HBD 3, PSA 81.67, QED 0.53
Compound (SMILES): COCCCN(C(=O)NCc1ccc(C(=O)NO)cc1)c1ccccc1
InChIKey: RNXFXOKURDMGIR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in Sf9 cells incubated for 2 hrs using RHKK-Ac fluorogenic substrate
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 357.41, ALogP 2.56, HBA 4, HBD 3, PSA 90.9, QED 0.38
Compound (SMILES): CCN(C(=O)NCc1ccc(C(=O)NO)cc1)c1ccccc1
InChIKey: ARQAMTJPUBWYEU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in Sf9 cells incubated for 2 hrs using RHKK-Ac fluorogenic substrate
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 313.36, ALogP 2.54, HBA 3, HBD 3, PSA 81.67, QED 0.59
Compound (SMILES): COc1ccccc1NC(=O)NCc1ccc(C(=O)NO)cc1
InChIKey: DZHNFBYCLJKJID-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in Sf9 cells incubated for 2 hrs using RHKK-Ac fluorogenic substrate
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 315.33, ALogP 2.14, HBA 4, HBD 4, PSA 99.69, QED 0.5
Compound (SMILES): COc1ccccc1NC(=O)N(CCCN(C)C)Cc1ccc(C(=O)NO)cc1
InChIKey: RGZUDRIVUNALGI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in Sf9 cells incubated for 2 hrs using RHKK-Ac fluorogenic substrate
Measurement: IC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 400.48, ALogP 2.8, HBA 5, HBD 3, PSA 94.14, QED 0.44
Compound (SMILES): COc1ccccc1NC(=O)N(CCCO)Cc1ccc(C(=O)NO)cc1
InChIKey: MQGIMYGUJWRQDY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in Sf9 cells incubated for 2 hrs using RHKK-Ac fluorogenic substrate
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 373.41, ALogP 2.23, HBA 5, HBD 4, PSA 111.13, QED 0.42
Compound (SMILES): COc1ccccc1NC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(C(=O)NO)cc1
InChIKey: HFHTVKBHBHGTOX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in Sf9 cells incubated for 2 hrs using RHKK-Ac fluorogenic substrate
Measurement: IC50 = 8950 nM (pChEMBL 5.050000190734863)
Descriptors: MW 458.52, ALogP 4.57, HBA 4, HBD 4, PSA 106.69, QED 0.23
Compound (SMILES): CCCn1c(-c2ccc(O)cc2F)cc(-c2ccc(O)cc2)c1-c1ccc(O)cc1
InChIKey: CNZKBSAJCJTNDZ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Activation of ERalpha in human MCF7/2a cells by luciferase reporter gene assay relative to untreated control
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 403.45, ALogP 6.16, HBA 4, HBD 3, PSA 65.62, QED 0.37
Compound (SMILES): Cn1c(-c2ccc(O)cc2)cc(-c2ccc(O)cc2)c1-c1ccc(O)cc1Cl
InChIKey: UDDSDTZODJGTEZ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Activation of ERalpha in human MCF7/2a cells by luciferase reporter gene assay relative to untreated control
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 391.85, ALogP 5.8, HBA 4, HBD 3, PSA 65.62, QED 0.41
Compound (SMILES): CCCn1c(-c2ccc(O)cc2)cc(-c2ccc(O)cc2)c1-c1ccc(O)cc1Cl
InChIKey: IEGRVLKSKLLSLS-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Activation of ERalpha in human MCF7/2a cells by luciferase reporter gene assay relative to untreated control
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 419.91, ALogP 6.67, HBA 4, HBD 3, PSA 65.62, QED 0.34
Compound (SMILES): CCCn1c(-c2ccc(O)cc2)cc(-c2ccc(O)cc2F)c1-c1ccc(O)cc1
InChIKey: BNZOGUSBIKJSRJ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Activation of ERalpha in human MCF7/2a cells by luciferase reporter gene assay relative to untreated control
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 403.45, ALogP 6.16, HBA 4, HBD 3, PSA 65.62, QED 0.37
Compound (SMILES): Cn1c(-c2ccc(O)cc2F)cc(-c2ccc(O)cc2)c1-c1ccc(O)cc1F
InChIKey: CFZYNCYGOLEYSU-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Activation of ERalpha in human MCF7/2a cells by luciferase reporter gene assay relative to untreated control
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 393.39, ALogP 5.42, HBA 4, HBD 3, PSA 65.62, QED 0.44
Compound (SMILES): COC(=O)/C=C/C(=O)O[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIKey: JILUINOXHPIHFM-RDYFDFNXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from MOR in guinea pig brain membrane
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 453.49, ALogP 1.81, HBA 8, HBD 1, PSA 102.37, QED 0.53