lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(F)cc1Nc1nc2ccc(CC(=O)N3C[C@@H](F)C[C@H]3CO[C@H]3CC[C@H](C(=O)O)CC3)cc2o1
InChIKey: REJKYCCTNXWWDS-QESAQDPVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells in presence of 3% HSA by fluorimetric assay
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 527.57, ALogP 5.16, HBA 6, HBD 2, PSA 104.9, QED 0.42
Compound (SMILES): Cc1cccc2oc(Nc3ccc(CC(=O)N4C[C@@H](F)C[C@H]4CO[C@H]4CC[C@H](C(=O)O)CC4)cc3Cl)nc12
InChIKey: NUXDBAQZZOUHKB-TUFLPTIASA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells in presence of 3% HSA by fluorimetric assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 544.02, ALogP 5.67, HBA 6, HBD 2, PSA 104.9, QED 0.38
Compound (SMILES): O=C(Cc1ccc(Nc2nc3cc(F)ccc3o2)c(Cl)c1)N1C[C@@H](F)C[C@H]1CO[C@H]1CC[C@H](C(=O)O)CC1
InChIKey: YKYDYGNCMALIAV-LEAZDLGRSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells in presence of 3% HSA by fluorimetric assay
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 547.99, ALogP 5.51, HBA 6, HBD 2, PSA 104.9, QED 0.38
Compound (SMILES): O=C(Nc1cc(F)c(CC(=O)N2C[C@@H](F)C[C@H]2CO[C@H]2CC[C@H](C(=O)O)CC2)cc1Cl)N1CCc2ccccc21
InChIKey: RXLWNGYRRWWRFV-QESAQDPVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells in presence of 3% HSA by fluorimetric assay
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 576.04, ALogP 5.22, HBA 4, HBD 2, PSA 99.18, QED 0.47
Compound (SMILES): O=C(Nc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2CO[C@H]2CC[C@H](C(=O)O)CC2)cc1Cl)c1c[nH]c2ccccc12
InChIKey: XGNHXBRBECYIIH-TUFLPTIASA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells in presence of 3% HSA by fluorimetric assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 556.03, ALogP 5.22, HBA 4, HBD 3, PSA 111.73, QED 0.35
Compound (SMILES): O=C(Nc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2CO[C@H]2CC[C@H](C(=O)O)CC2)cc1Cl)c1nsc2ccccc12
InChIKey: UTUZWCKWKQRGHD-MUGJNUQGSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells in presence of 3% HSA by fluorimetric assay
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 574.07, ALogP 5.34, HBA 6, HBD 2, PSA 108.83, QED 0.38
Compound (SMILES): O=C(Nc1cc(F)c(CC(=O)N2C[C@@H](F)C[C@H]2CO[C@H]2CC[C@H](C(=O)O)CC2)cc1Cl)c1noc2ccccc12
InChIKey: SWMZMFTZYMXGBA-WNHJNPCNSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric assay
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 576, ALogP 5.01, HBA 6, HBD 2, PSA 121.97, QED 0.39
Compound (SMILES): O=C(Nc1cc(F)c(CC(=O)N2C[C@@H](F)C[C@H]2CO[C@H]2CC[C@H](C(=O)O)CC2)cc1Cl)c1nsc2ccccc12
InChIKey: ITHNGRATRHTRJN-WNHJNPCNSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells in presence of 3% HSA by fluorimetric assay
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 592.06, ALogP 5.48, HBA 6, HBD 2, PSA 108.83, QED 0.36
Compound (SMILES): [N-]=[N+]=NCc1cc(COc2ccc(NC(=O)CCCCCCC(=O)NO)cc2)cc(N=[N+]=[N-])c1
InChIKey: NAXINQWDISVTRE-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3/NCoR2 using fluorophore-conjugated substrate Boc-L-Lys(Ac)-AMC
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 466.5, ALogP 5.8, HBA 6, HBD 3, PSA 185.18, QED 0.08
Compound (SMILES): O=C(Nc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2CO[C@H]2CC[C@H](C(=O)O)CC2)cc1Cl)c1nccc2ccccc12
InChIKey: QJFCUEMVPBWIIV-MLCQCVOFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 568.05, ALogP 5.28, HBA 5, HBD 2, PSA 108.83, QED 0.38
Compound (SMILES): O=C(Nc1cc(F)c(CC(=O)N2C[C@@H](F)C[C@H]2CO[C@H]2CC[C@H](C(=O)O)CC2)cc1Cl)c1nccc2ccccc12
InChIKey: SZUPCMMPLNGIGG-QESAQDPVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 586.04, ALogP 5.42, HBA 5, HBD 2, PSA 108.83, QED 0.37
Compound (SMILES): O=C(Cc1ccc(Nc2nc3ccc(F)cc3o2)c(Cl)c1)N1C[C@@H](F)C[C@H]1CO[C@H]1CC[C@H](C(=O)O)CC1
InChIKey: MXFLBCGBMGMYBP-LEAZDLGRSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 547.99, ALogP 5.51, HBA 6, HBD 2, PSA 104.9, QED 0.38
Compound (SMILES): Cn1cc(C(=O)Nc2cc(F)c(CC(=O)N3CCC[C@H]3CO[C@H]3CC[C@H](C(=O)O)CC3)cc2Cl)c2ccccc21
InChIKey: GMEYAIPDFNOWDL-JBACZVJFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 570.06, ALogP 5.42, HBA 5, HBD 2, PSA 100.87, QED 0.38
Compound (SMILES): O=C(Cc1ccc(Nc2nc3cccc(F)c3o2)c(Cl)c1)N1C[C@@H](F)C[C@H]1CO[C@H]1CC[C@H](C(=O)O)CC1
InChIKey: WFPADHIOZIIZCY-VJANTYMQSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 547.99, ALogP 5.51, HBA 6, HBD 2, PSA 104.9, QED 0.38
Compound (SMILES): O=C(Nc1cc(F)c(CC(=O)N2C[C@@H](F)C[C@H]2CO[C@H]2CC[C@H](C(=O)O)CC2)cc1Cl)c1n[nH]c2ccccc12
InChIKey: HYPUUYZONBUKFE-WNHJNPCNSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric assay
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 575.01, ALogP 4.75, HBA 5, HBD 3, PSA 124.62, QED 0.36
Compound (SMILES): Cn1cc(C(=O)Nc2cc(F)c(CC(=O)N3C[C@@H](O)C[C@H]3CO[C@H]3CC[C@H](C(=O)O)CC3)cc2Cl)c2ccccc21
InChIKey: XYENEAVCOBNBAZ-VMXMFDLUSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 586.06, ALogP 4.39, HBA 6, HBD 3, PSA 121.1, QED 0.36
Compound (SMILES): Cn1cc(C(=O)Nc2cc(Cl)c(CC(=O)N3C[C@@H](O)C[C@H]3CO[C@H]3CC[C@H](C(=O)O)CC3)cc2Cl)c2ccccc21
InChIKey: QWLIDAAMKGNHJJ-VMXMFDLUSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 602.52, ALogP 4.9, HBA 6, HBD 3, PSA 121.1, QED 0.34
Compound (SMILES): CO[C@H]1C[C@@H](CO[C@H]2CC[C@H](C(=O)O)CC2)N(C(=O)Cc2cc(Cl)c(NC(=O)c3cn(C)c4ccccc34)cc2F)C1
InChIKey: KZRXFKDSVZHBFV-QESAQDPVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 600.09, ALogP 5.04, HBA 6, HBD 2, PSA 110.1, QED 0.36
Compound (SMILES): CO[C@H]1C[C@@H](CO[C@H]2CC[C@H](C(=O)O)CC2)N(C(=O)Cc2cc(Cl)c(NC(=O)c3cn(C)c4ccccc34)cc2Cl)C1
InChIKey: UPEGZTKVOGNGIP-QESAQDPVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 616.54, ALogP 5.56, HBA 6, HBD 2, PSA 110.1, QED 0.33
Compound (SMILES): Cn1cc(C(=O)Nc2cc(Cl)c(CC(=O)N3C[C@@H](F)C[C@H]3CO[C@H]3CC[C@H](C(=O)O)CC3)cc2Cl)c2ccccc21
InChIKey: GDBWFGSKUBMGMA-VMXMFDLUSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 604.51, ALogP 5.88, HBA 5, HBD 2, PSA 100.87, QED 0.33
Compound (SMILES): Cc1cc(F)ccc1Nc1nc2ccc(CC(=O)N3C[C@@H](F)C[C@H]3CO[C@H]3CC[C@H](C(=O)O)CC3)c(F)c2o1
InChIKey: SJVXVMPPDIOWAX-FIRPJDEBSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 545.56, ALogP 5.3, HBA 6, HBD 2, PSA 104.9, QED 0.4
Compound (SMILES): Cc1ccc(F)cc1Nc1nc2ccc(CC(=O)N3C[C@@H](F)C[C@H]3CO[C@H]3CC[C@H](C(=O)O)CC3)c(F)c2o1
InChIKey: NBQFGHPQPWAYSW-FIRPJDEBSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 545.56, ALogP 5.3, HBA 6, HBD 2, PSA 104.9, QED 0.4
Compound (SMILES): Cn1cc(C(=O)Nc2ccc(CC(=O)N3C[C@@H](F)C[C@H]3CO[C@H]3CC[C@H](C(=O)O)CC3)cc2Cl)c2ccccc21
InChIKey: KAWJVPYAZROJRU-CMOCDZPBSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 570.06, ALogP 5.23, HBA 5, HBD 2, PSA 100.87, QED 0.39
Compound (SMILES): Cn1cc(C(=O)Nc2cc(F)c(CC(=O)N3C[C@@H](F)C[C@H]3CO[C@H]3CC[C@H](C(=O)O)CC3)cc2Cl)c2ccccc21
InChIKey: AUVYSROPCXNISQ-VMXMFDLUSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 588.05, ALogP 5.36, HBA 5, HBD 2, PSA 100.87, QED 0.37
Compound (SMILES): Cc1ccccc1Nc1nc2ccc(CC(=O)N3C[C@@H](F)C[C@H]3CO[C@H]3CC[C@H](C(=O)O)CC3)c(F)c2o1
InChIKey: PZAWHTBRRKZOPW-VMXMFDLUSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 527.57, ALogP 5.16, HBA 6, HBD 2, PSA 104.9, QED 0.42
Compound (SMILES): O=C(Cc1ccc(Nc2nc3ccccc3o2)c(Cl)c1)N1C[C@@H](F)C[C@H]1CO[C@H]1CC[C@H](C(=O)O)CC1
InChIKey: UEXFNURXWVMPIZ-MUGJNUQGSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 530, ALogP 5.37, HBA 6, HBD 2, PSA 104.9, QED 0.4
Compound (SMILES): O=C(Nc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2CO[C@H]2CC[C@H](C(=O)O)CC2)cc1Cl)N1CCc2ccccc21
InChIKey: BFYGIBTZUHDUIM-MLCQCVOFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 558.05, ALogP 5.08, HBA 4, HBD 2, PSA 99.18, QED 0.49
Compound (SMILES): Cc1ccc(F)cc1Nc1nc2ccc(CC(=O)N3C[C@@H](F)C[C@H]3CO[C@H]3CC[C@H](C(=O)O)CC3)cc2o1
InChIKey: REJKYCCTNXWWDS-QESAQDPVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 527.57, ALogP 5.16, HBA 6, HBD 2, PSA 104.9, QED 0.42
Compound (SMILES): Cc1cccc2oc(Nc3ccc(CC(=O)N4C[C@@H](F)C[C@H]4CO[C@H]4CC[C@H](C(=O)O)CC4)cc3Cl)nc12
InChIKey: NUXDBAQZZOUHKB-TUFLPTIASA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 544.02, ALogP 5.67, HBA 6, HBD 2, PSA 104.9, QED 0.38
Compound (SMILES): O=C(Cc1ccc(Nc2nc3cc(F)ccc3o2)c(Cl)c1)N1C[C@@H](F)C[C@H]1CO[C@H]1CC[C@H](C(=O)O)CC1
InChIKey: YKYDYGNCMALIAV-LEAZDLGRSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric assay
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 547.99, ALogP 5.51, HBA 6, HBD 2, PSA 104.9, QED 0.38
Compound (SMILES): O=C(Nc1cc(F)c(CC(=O)N2C[C@@H](F)C[C@H]2CO[C@H]2CC[C@H](C(=O)O)CC2)cc1Cl)N1CCc2ccccc21
InChIKey: RXLWNGYRRWWRFV-QESAQDPVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 576.04, ALogP 5.22, HBA 4, HBD 2, PSA 99.18, QED 0.47
Compound (SMILES): O=C(Nc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2CO[C@H]2CC[C@H](C(=O)O)CC2)cc1Cl)c1c[nH]c2ccccc12
InChIKey: XGNHXBRBECYIIH-TUFLPTIASA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric assay
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 556.03, ALogP 5.22, HBA 4, HBD 3, PSA 111.73, QED 0.35
Compound (SMILES): O=C(Nc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2CO[C@H]2CC[C@H](C(=O)O)CC2)cc1Cl)c1nsc2ccccc12
InChIKey: UTUZWCKWKQRGHD-MUGJNUQGSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 574.07, ALogP 5.34, HBA 6, HBD 2, PSA 108.83, QED 0.38
Compound (SMILES): O=C(Nc1cc(F)c(CC(=O)N2C[C@@H](F)C[C@H]2CO[C@H]2CC[C@H](C(=O)O)CC2)cc1Cl)c1nsc2ccccc12
InChIKey: ITHNGRATRHTRJN-WNHJNPCNSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 592.06, ALogP 5.48, HBA 6, HBD 2, PSA 108.83, QED 0.36
Compound (SMILES): COC(=O)c1cccc2c3c(c(CC(C)C)cc12)C(=O)NC3=O
InChIKey: WJAKEYFSBYCREY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/cyclin D1 by ELISA
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 311.34, ALogP 2.71, HBA 4, HBD 1, PSA 72.47, QED 0.7
Compound (SMILES): CCc1cc2c(c3cc(OC)c(OC)cc13)C(=O)NC2=O
InChIKey: ZSJKORUTJXEQOI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/cyclin D1 by ELISA
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 285.3, ALogP 2.3, HBA 4, HBD 1, PSA 64.63, QED 0.88
Compound (SMILES): COc1cc2c(C)cc3c(c2cc1OC)C(=O)NC3=O
InChIKey: DVMFNLSFJGRPMS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/Cyclin A by ELISA
Measurement: IC50 = 787 nM (pChEMBL 6.099999904632568)
Descriptors: MW 271.27, ALogP 2.05, HBA 4, HBD 1, PSA 64.63, QED 0.85
Compound (SMILES): O=C(CCCCN1CCCCC1)Nc1ccc(-c2cccnc2)cc1
InChIKey: UVAUREKIKQFMEO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 337.47, ALogP 4.34, HBA 3, HBD 1, PSA 45.23, QED 0.76
Compound (SMILES): COc1cc2c(C)cc3c(c2cc1OC)C(=O)NC3=O
InChIKey: DVMFNLSFJGRPMS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/cyclin D1 by ELISA
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 271.27, ALogP 2.05, HBA 4, HBD 1, PSA 64.63, QED 0.85
Compound (SMILES): O=C(CCCCN1CCCCC1)Nc1ccc(-c2cccnc2)cc1
InChIKey: UVAUREKIKQFMEO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 337.47, ALogP 4.34, HBA 3, HBD 1, PSA 45.23, QED 0.76
Compound (SMILES): COc1cc2c(C)cc3c(c2cc1OC)C(=O)NC3=O
InChIKey: DVMFNLSFJGRPMS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/Cyclin A by ELISA
Measurement: IC50 = 787 nM (pChEMBL 6.099999904632568)
Descriptors: MW 271.27, ALogP 2.05, HBA 4, HBD 1, PSA 64.63, QED 0.85
Compound (SMILES): COc1cc2c(cc1O)CN(C)CC2
InChIKey: FELOSQQXIHRUSH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4/beta2 nAChR expressed in HEK293 cells
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 193.25, ALogP 1.39, HBA 3, HBD 1, PSA 32.7, QED 0.73
Compound (SMILES): COc1cc2c(cc1O)CN(C)CC2
InChIKey: FELOSQQXIHRUSH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4/beta4 nAChR expressed in HEK293 cells
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 193.25, ALogP 1.39, HBA 3, HBD 1, PSA 32.7, QED 0.73
Compound (SMILES): COc1cc2c(cc1O)CN(C)CC2
InChIKey: FELOSQQXIHRUSH-UHFFFAOYSA-N
Target: Nicotinic acetylcholine receptor alpha-4/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q8R493
Assay: Antagonist activity at mouse alpha4/beta2 nAChR expressed in HEK293 cells assessed as inhibition of (S)-nicotine-induced activity by FLIPR membrane potential blue assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 193.25, ALogP 1.39, HBA 3, HBD 1, PSA 32.7, QED 0.73
Compound (SMILES): CS(=O)(=O)c1cccc(Oc2cccc(-c3ccnc4c(C(F)(F)F)cccc34)c2)c1
InChIKey: DZEKZLIXNYUATR-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human RXRalpha/LXRalpha expressed in HEK293 cells measured after 20 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 5960 nM (pChEMBL 5.21999979019165)
Descriptors: MW 443.45, ALogP 6.12, HBA 4, HBD 0, PSA 56.26, QED 0.38
Compound (SMILES): COc1cc2c(cc1O)CN(C)CC2
InChIKey: FELOSQQXIHRUSH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK293 cell membranes after 4 hrs by scintillation counting method
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 193.25, ALogP 1.39, HBA 3, HBD 1, PSA 32.7, QED 0.73
Compound (SMILES): O=C1/C(=C/c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21
InChIKey: WBEFUVAYFSOUEA-PQMHYQBVSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/p25 (unknown origin)-mediated incorporation of gamma33P into substrate after 20 mins by scintillation counting analysis in presence of 33P-ATP
Measurement: IC50 = 4810 nM (pChEMBL 5.320000171661377)
Descriptors: MW 286.24, ALogP 2.13, HBA 6, HBD 4, PSA 107.22, QED 0.47
Compound (SMILES): CS(=O)(=O)c1cccc(Oc2cccc(-c3ccnc4c(C(F)(F)F)cccc34)c2)c1
InChIKey: DZEKZLIXNYUATR-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human RXRalpha/LXRbeta expressed in HEK293 cells measured after 20 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 2940 nM (pChEMBL 5.53000020980835)
Descriptors: MW 443.45, ALogP 6.12, HBA 4, HBD 0, PSA 56.26, QED 0.38
Compound (SMILES): COc1cc2c(cc1O)CN(C)CC2
InChIKey: FELOSQQXIHRUSH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Antagonist activity at rat alpha3beta4 nAChR expressed in HEK293 cells assessed as inhibition of (S)-nicotine-induced current response measured up to 90 secs by FMP assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 193.25, ALogP 1.39, HBA 3, HBD 1, PSA 32.7, QED 0.73
Compound (SMILES): O=C1/C(=C/c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21
InChIKey: WBEFUVAYFSOUEA-PQMHYQBVSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/p25 (unknown origin) after 30 mins by SDS-PAGE analysis
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 286.24, ALogP 2.13, HBA 6, HBD 4, PSA 107.22, QED 0.47
Compound (SMILES): Cc1cc(-n2ncc(=O)[nH]c2=O)cc(C)c1Oc1ccc(O)c(Cc2ccc(F)cc2)c1
InChIKey: HQXKNHQWCAXRDN-UHFFFAOYSA-N
Target: Thyroid hormone receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P10827
Assay: Binding affinity to thyroid hormone receptor in human HepG2 cells
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 433.44, ALogP 3.77, HBA 6, HBD 2, PSA 97.21, QED 0.5
Compound (SMILES): COc1cccc(C(=O)C(C)NC(C)(C)C)c1
InChIKey: DGQVZUDAKWRJPY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta4 nAChR receptor expressed in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 235.33, ALogP 2.65, HBA 3, HBD 1, PSA 38.33, QED 0.82
Compound (SMILES): CC(NC(C)(C)C)C(=O)c1cccc([N+](=O)[O-])c1
InChIKey: DDDMGCMKOCLAAT-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P02708
Assay: Antagonist activity at alpha-1-beta-1-gamma-delta nAChR receptor expressed in human TE671/RD cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 250.3, ALogP 2.55, HBA 4, HBD 1, PSA 72.24, QED 0.51
Compound (SMILES): CC(NC1CCCC1)C(=O)c1cccc(F)c1
InChIKey: CFVHNYYHCCJXDK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 nAChR receptor expressed in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 235.3, ALogP 2.93, HBA 2, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): CC(NC1CCCC1)C(=O)c1cccc(Br)c1
InChIKey: ZZWUEOYQVWAKCJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta4 nAChR receptor expressed in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 296.21, ALogP 3.55, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): Cc1cccc(C(=O)C(C)NC2CCCC2)c1
InChIKey: VLLKJTHFWNJPCE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta4 nAChR receptor expressed in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 231.34, ALogP 3.1, HBA 2, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): COc1cccc(C(=O)C(C)NC2CCCC2)c1
InChIKey: ZMRXSORFBXMBCB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 nAChR receptor expressed in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 247.34, ALogP 2.8, HBA 3, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): CC(NC1CCCC1)C(=O)c1cccc([N+](=O)[O-])c1
InChIKey: AMOKJMKEFDPTPN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta4 nAChR receptor expressed in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 262.31, ALogP 2.7, HBA 4, HBD 1, PSA 72.24, QED 0.5
Compound (SMILES): CC(C(=O)c1cccc(Br)c1)N1CCCCC1
InChIKey: DNVMLFGJFSQQDE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta4 nAChR receptor expressed in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 296.21, ALogP 3.51, HBA 2, HBD 0, PSA 20.31, QED 0.8
Compound (SMILES): Cc1cccc(C(=O)C(C)N2CCCCC2)c1
InChIKey: VMEDIUSDIYRUSA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 nAChR receptor expressed in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 231.34, ALogP 3.05, HBA 2, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): COc1cccc(C(=O)C(C)N2CCCCC2)c1
InChIKey: VIWKHXNVEIOPSC-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P02708
Assay: Antagonist activity at alpha-1-beta-1-gamma-delta nAChR receptor expressed in human TE671/RD cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 247.34, ALogP 2.75, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCC(=O)O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: IYUQNBTYGGJEAT-OKYOBFRVSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphaVbeta5 receptor-mediated adhesion of human A498 cells to vitronectin after 1 hr by toluidine blue staining
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 618.65, ALogP -2.71, HBA 8, HBD 10, PSA 282, QED 0.07
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N\OCCNC(=O)CCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: WUEFOEAIDROUBP-VCZJQYJRSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphaVbeta5 receptor-mediated adhesion of human A498 cells to vitronectin after 1 hr by toluidine blue staining
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 1035.08
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](c2ccc(CNC(=O)CCC(=O)O)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: YPBCOKBVZUVWMI-MVPDCNEZSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphaVbeta5 receptor-mediated adhesion of human A498 cells to vitronectin after 1 hr by toluidine blue staining
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 737.77, ALogP -2.11, HBA 9, HBD 11, PSA 311.1, QED 0.06
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N/OCCNC(=O)CCC(=O)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC2=O)cc1
InChIKey: RUUXOWOHEJZKAR-IAKHXZQESA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphaVbeta5 receptor-mediated adhesion of human A498 cells to vitronectin after 1 hr by toluidine blue staining
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 1168.24
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N/OCCNC(=O)COCCOCCOCC(=O)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC2=O)cc1
InChIKey: VGFHUCRCHTYYLJ-JDVSJNKNSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphaVbeta5 receptor-mediated adhesion of human A498 cells to vitronectin after 1 hr by toluidine blue staining
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 1272.34
Compound (SMILES): COc1ccc(-c2ccc(/C=C3\SC(=S)N([C@@H](Cc4ccccc4)C(=O)O)C3=O)cn2)cc1OC
InChIKey: WFBYCFBFDTYHFO-YTLMXASBSA-N
Target: MCL1-BAK1 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to Mcl-1/Bak (unknown origin) assessed as inhibition constant by fluorescence polarization assay
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 506.61, ALogP 4.66, HBA 7, HBD 1, PSA 88.96, QED 0.35
Compound (SMILES): COc1cccc(C(=O)C(C)NC(C)(C)C)c1
InChIKey: DGQVZUDAKWRJPY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 nAChR receptor expressed in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 235.33, ALogP 2.65, HBA 3, HBD 1, PSA 38.33, QED 0.82
Compound (SMILES): CC(NC(C)(C)C)C(=O)c1cccc([N+](=O)[O-])c1
InChIKey: DDDMGCMKOCLAAT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta4 nAChR receptor expressed in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 250.3, ALogP 2.55, HBA 4, HBD 1, PSA 72.24, QED 0.51
Compound (SMILES): CC(NC1CCCC1)C(=O)c1cccc(Br)c1
InChIKey: ZZWUEOYQVWAKCJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 nAChR receptor expressed in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 296.21, ALogP 3.55, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): Cc1cccc(C(=O)C(C)NC2CCCC2)c1
InChIKey: VLLKJTHFWNJPCE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 nAChR receptor expressed in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 231.34, ALogP 3.1, HBA 2, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): COc1cccc(C(=O)C(C)NC2CCCC2)c1
InChIKey: ZMRXSORFBXMBCB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta4 nAChR receptor expressed in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 247.34, ALogP 2.8, HBA 3, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): CC(C(=O)c1cccc(Br)c1)N1CCCCC1
InChIKey: DNVMLFGJFSQQDE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 nAChR receptor expressed in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 296.21, ALogP 3.51, HBA 2, HBD 0, PSA 20.31, QED 0.8
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCC(=O)O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: IYUQNBTYGGJEAT-OKYOBFRVSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphaVbeta5 receptor-mediated adhesion of human A2780 cells to vitronectin after 1 hr by toluidine blue staining
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 618.65, ALogP -2.71, HBA 8, HBD 10, PSA 282, QED 0.07
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N\OCCNC(=O)CCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: WUEFOEAIDROUBP-VCZJQYJRSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphaVbeta5 receptor-mediated adhesion of human A2780 cells to vitronectin after 1 hr by toluidine blue staining
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 1035.08
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](c2ccc(CNC(=O)CCC(=O)O)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: YPBCOKBVZUVWMI-MVPDCNEZSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphaVbeta5 receptor-mediated adhesion of human A2780 cells to vitronectin after 1 hr by toluidine blue staining
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 737.77, ALogP -2.11, HBA 9, HBD 11, PSA 311.1, QED 0.06
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N/OCCNC(=O)COCCOCCOCC(=O)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC2=O)cc1
InChIKey: VGFHUCRCHTYYLJ-JDVSJNKNSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphaVbeta5 receptor-mediated adhesion of human A2780 cells to vitronectin after 1 hr by toluidine blue staining
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 1272.34
Compound (SMILES): COc1cccc(-c2ccc(/C=C3\SC(=S)N([C@@H](Cc4ccccc4)C(=O)O)C3=O)cn2)c1OC
InChIKey: JQTVGMOPYOBVAL-ALFKQNEGSA-N
Target: MCL1-BAK1 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to Mcl-1/Bak (unknown origin) assessed as inhibition constant by fluorescence polarization assay
Measurement: Ki = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 506.61, ALogP 4.66, HBA 7, HBD 1, PSA 88.96, QED 0.35
Compound (SMILES): COc1ccc(-c2ccc(/C=C3\SC(=S)N([C@@H](Cc4ccccc4)C(=O)O)C3=O)cn2)cc1OC
InChIKey: WFBYCFBFDTYHFO-YTLMXASBSA-N
Target: MCL1-BAK1 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to Mcl-1/Bak (unknown origin) assessed as dissociation constant by ITC method
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 506.61, ALogP 4.66, HBA 7, HBD 1, PSA 88.96, QED 0.35
Compound (SMILES): CC(C(=O)c1cccc([N+](=O)[O-])c1)N1CCCCC1
InChIKey: LTLFRBMKBHQUTH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 nAChR receptor expressed in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 262.31, ALogP 2.65, HBA 4, HBD 0, PSA 63.45, QED 0.48
Compound (SMILES): COc1cccc(-c2ccc(/C=C3\SC(=S)N([C@@H](Cc4ccccc4)C(=O)O)C3=O)cn2)c1OC
InChIKey: JQTVGMOPYOBVAL-ALFKQNEGSA-N
Target: MCL1-BAK1 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to Mcl-1/Bak (unknown origin) assessed as dissociation constant by ITC method
Measurement: Kd = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 506.61, ALogP 4.66, HBA 7, HBD 1, PSA 88.96, QED 0.35
Compound (SMILES): CC(C(=O)c1cccc(F)c1)N1CCCCC1
InChIKey: UDGISDAHRCDXMV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta4 nAChR receptor expressed in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 235.3, ALogP 2.88, HBA 2, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): CC(C(=O)c1cccc([N+](=O)[O-])c1)N1CCCCC1
InChIKey: LTLFRBMKBHQUTH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta4 nAChR receptor expressed in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 262.31, ALogP 2.65, HBA 4, HBD 0, PSA 63.45, QED 0.48
Compound (SMILES): CC(NC1CCCC1)C(=O)c1cccc(F)c1
InChIKey: CFVHNYYHCCJXDK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta4 nAChR receptor expressed in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 235.3, ALogP 2.93, HBA 2, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): CC(NC1CCCC1)C(=O)c1cccc([N+](=O)[O-])c1
InChIKey: AMOKJMKEFDPTPN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 nAChR receptor expressed in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 262.31, ALogP 2.7, HBA 4, HBD 1, PSA 72.24, QED 0.5
Compound (SMILES): CC(C(=O)c1cccc(F)c1)N1CCCCC1
InChIKey: UDGISDAHRCDXMV-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P02708
Assay: Antagonist activity at alpha-1-beta-1-gamma-delta nAChR receptor expressed in human TE671/RD cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 235.3, ALogP 2.88, HBA 2, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): Cc1cccc(C(=O)C(C)N2CCCCC2)c1
InChIKey: VMEDIUSDIYRUSA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta4 nAChR receptor expressed in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 231.34, ALogP 3.05, HBA 2, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): COc1cccc(C(=O)C(C)N2CCCCC2)c1
InChIKey: VIWKHXNVEIOPSC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta4 nAChR receptor expressed in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 247.34, ALogP 2.75, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): CC(C(=O)c1cccc([N+](=O)[O-])c1)N1CCCCC1
InChIKey: LTLFRBMKBHQUTH-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P02708
Assay: Antagonist activity at alpha-1-beta-1-gamma-delta nAChR receptor expressed in human TE671/RD cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 262.31, ALogP 2.65, HBA 4, HBD 0, PSA 63.45, QED 0.48
Compound (SMILES): CC(C)(C)C(=O)N1Cc2c(NC(=O)c3cc(F)cc(F)c3)n[nH]c2C1(C)C
InChIKey: QXBKFUBBGBWPCJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/cyclin A expressed in Escherichia coli BL21 by scintillation proximity assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 376.41, ALogP 3.56, HBA 3, HBD 2, PSA 78.09, QED 0.84
Compound (SMILES): CC(NC(C)(C)C)C(=O)c1cccc([N+](=O)[O-])c1
InChIKey: DDDMGCMKOCLAAT-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P07510
Assay: Antagonist activity at alpha-1-beta-1-gamma-delta nAChR receptor expressed in human TE671/RD cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 250.3, ALogP 2.55, HBA 4, HBD 1, PSA 72.24, QED 0.51
Compound (SMILES): COc1cccc(C(=O)C(C)N2CCCCC2)c1
InChIKey: VIWKHXNVEIOPSC-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P07510
Assay: Antagonist activity at alpha-1-beta-1-gamma-delta nAChR receptor expressed in human TE671/RD cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 247.34, ALogP 2.75, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): CC(C(=O)c1cccc(F)c1)N1CCCCC1
InChIKey: UDGISDAHRCDXMV-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P07510
Assay: Antagonist activity at alpha-1-beta-1-gamma-delta nAChR receptor expressed in human TE671/RD cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 235.3, ALogP 2.88, HBA 2, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): CC(C(=O)c1cccc([N+](=O)[O-])c1)N1CCCCC1
InChIKey: LTLFRBMKBHQUTH-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P07510
Assay: Antagonist activity at alpha-1-beta-1-gamma-delta nAChR receptor expressed in human TE671/RD cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 262.31, ALogP 2.65, HBA 4, HBD 0, PSA 63.45, QED 0.48
Compound (SMILES): CC(C)(C)C(=O)N1Cc2c(NC(=O)c3cc(F)cc(F)c3)n[nH]c2C1(C)C
InChIKey: QXBKFUBBGBWPCJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/cyclin A expressed in Escherichia coli BL21 by scintillation proximity assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 376.41, ALogP 3.56, HBA 3, HBD 2, PSA 78.09, QED 0.84
Compound (SMILES): CC(NC(C)(C)C)C(=O)c1cccc([N+](=O)[O-])c1
InChIKey: DDDMGCMKOCLAAT-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07001
Assay: Antagonist activity at alpha-1-beta-1-gamma-delta nAChR receptor expressed in human TE671/RD cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 250.3, ALogP 2.55, HBA 4, HBD 1, PSA 72.24, QED 0.51
Compound (SMILES): COc1cccc(C(=O)C(C)N2CCCCC2)c1
InChIKey: VIWKHXNVEIOPSC-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07001
Assay: Antagonist activity at alpha-1-beta-1-gamma-delta nAChR receptor expressed in human TE671/RD cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 247.34, ALogP 2.75, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): CC(C(=O)c1cccc(F)c1)N1CCCCC1
InChIKey: UDGISDAHRCDXMV-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07001
Assay: Antagonist activity at alpha-1-beta-1-gamma-delta nAChR receptor expressed in human TE671/RD cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 235.3, ALogP 2.88, HBA 2, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): CC(C(=O)c1cccc([N+](=O)[O-])c1)N1CCCCC1
InChIKey: LTLFRBMKBHQUTH-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07001
Assay: Antagonist activity at alpha-1-beta-1-gamma-delta nAChR receptor expressed in human TE671/RD cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 262.31, ALogP 2.65, HBA 4, HBD 0, PSA 63.45, QED 0.48
Compound (SMILES): On1ncc(C2CCNCC2)c1-c1cccc(-c2ccccc2)c1
InChIKey: UHEYIOPHTBWBQN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Antagonist activity at human alpha1beta2gamma2S GABA(A) receptor expressed in human tsA201 cells assessed as inhibition of GABA-induced membrane potential after 16 to 24 hrs by FMP-blue assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 319.41, ALogP 3.92, HBA 4, HBD 2, PSA 50.08, QED 0.72