lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)C1CCc2c(c3cc(F)ccc3n2S(=O)(=O)c2cccc(Cl)c2)C1
InChIKey: PBWHUGAHLJQFGX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5-HT6 receptor expressed in HEK293 cells
Measurement: Ki = 5.01 nM (pChEMBL 8.300000190734863)
Descriptors: MW 406.91, ALogP 4.09, HBA 4, HBD 0, PSA 42.31, QED 0.66
Compound (SMILES): CSc1ccc2c(c1)c1c(n2S(=O)(=O)c2cccc(Cl)c2)CCC(N(C)C)C1
InChIKey: GBFUWADFIBAMRC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5-HT6 receptor expressed in HEK293 cells
Measurement: Ki = 2.68 nM (pChEMBL 8.569999694824219)
Descriptors: MW 435.01, ALogP 4.67, HBA 5, HBD 0, PSA 42.31, QED 0.56
Compound (SMILES): CN(C)C1CCc2c(c3ccccc3n2S(=O)(=O)c2cccc(C(F)(F)F)c2)C1
InChIKey: XNHXAWXVLOOHSD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5-HT6 receptor expressed in CHO cells assessed as inhibition of 5-HT-stimulated cAMP accumulation after 4 hrs by luciferase reporter gene assay
Measurement: IC50 = 1951 nM (pChEMBL 5.710000038146973)
Descriptors: MW 422.47, ALogP 4.32, HBA 4, HBD 0, PSA 42.31, QED 0.63
Compound (SMILES): CN(C)C1CCc2c(c3cc(Br)ccc3n2S(=O)(=O)c2cccc(C(F)(F)F)c2)C1
InChIKey: OHLIBZZIOZMXIN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5-HT6 receptor expressed in HEK293 cells
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 501.37, ALogP 5.08, HBA 4, HBD 0, PSA 42.31, QED 0.5
Compound (SMILES): CN(C)C1CCc2c(c3cc(Cl)ccc3n2S(=O)(=O)c2cccc(C(F)(F)F)c2)C1
InChIKey: BBSVXLFIZJQQOV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5-HT6 receptor expressed in HEK293 cells
Measurement: Ki = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 456.92, ALogP 4.97, HBA 4, HBD 0, PSA 42.31, QED 0.56
Compound (SMILES): COc1ccc2c(c1)c1c(n2S(=O)(=O)c2cccc(C(F)(F)F)c2)CCC(N(C)C)C1
InChIKey: ADGNYVSGEVQHLZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5-HT6 receptor expressed in HEK293 cells
Measurement: Ki = 3.71 nM (pChEMBL 8.430000305175781)
Descriptors: MW 452.5, ALogP 4.32, HBA 5, HBD 0, PSA 51.54, QED 0.59
Compound (SMILES): CN(C)C1CCc2c(c3ccccc3n2S(=O)(=O)c2ccccc2Br)C1
InChIKey: GLYCYIJDJBGWSR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5-HT6 receptor expressed in HEK293 cells
Measurement: Ki = 2.85 nM (pChEMBL 8.539999961853027)
Descriptors: MW 433.37, ALogP 4.06, HBA 4, HBD 0, PSA 42.31, QED 0.63
Compound (SMILES): CN(C)C1CCc2c(c3cc(Cl)ccc3n2S(=O)(=O)c2ccccc2Br)C1
InChIKey: GEBGDUREUAWVPR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5-HT6 receptor expressed in HEK293 cells
Measurement: Ki = 8.13 nM (pChEMBL 8.09000015258789)
Descriptors: MW 467.82, ALogP 4.71, HBA 4, HBD 0, PSA 42.31, QED 0.56
Compound (SMILES): CN(C)C1CCc2c(c3cc(F)ccc3n2S(=O)(=O)c2ccccc2Br)C1
InChIKey: MJQFUPOXSCIJJC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5-HT6 receptor expressed in HEK293 cells
Measurement: Ki = 5.02 nM (pChEMBL 8.300000190734863)
Descriptors: MW 451.36, ALogP 4.2, HBA 4, HBD 0, PSA 42.31, QED 0.6
Compound (SMILES): COc1ccc2c(c1)c1c(n2S(=O)(=O)c2ccccc2Br)CCC(N(C)C)C1
InChIKey: GHYXXJSJUIIYOB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5-HT6 receptor expressed in HEK293 cells
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 463.4, ALogP 4.07, HBA 5, HBD 0, PSA 51.54, QED 0.59
Compound (SMILES): CN(C)C1CCc2c(c3ccccc3n2S(=O)(=O)c2ccccc2Cl)C1
InChIKey: SPAHVDMKPPJIIG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5-HT6 receptor expressed in HEK293 cells
Measurement: Ki = 9.15 nM (pChEMBL 8.039999961853027)
Descriptors: MW 388.92, ALogP 3.95, HBA 4, HBD 0, PSA 42.31, QED 0.68
Compound (SMILES): COc1ccc2c(c1)c1c(n2S(=O)(=O)c2ccccc2Cl)CCC(N(C)C)C1
InChIKey: RMMBNMYQECMRRI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5-HT6 receptor expressed in HEK293 cells
Measurement: Ki = 4.68 nM (pChEMBL 8.329999923706055)
Descriptors: MW 418.95, ALogP 3.96, HBA 5, HBD 0, PSA 51.54, QED 0.64
Compound (SMILES): CN(C)C1CCc2c(c3ccccc3n2S(=O)(=O)c2ccccc2F)C1
InChIKey: HNOJMKKDNZJMSI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5-HT6 receptor expressed in HEK293 cells
Measurement: Ki = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 372.46, ALogP 3.44, HBA 4, HBD 0, PSA 42.31, QED 0.71
Compound (SMILES): COc1ccc2c(c1)c1c(n2S(=O)(=O)c2ccccc2F)CCC(N(C)C)C1
InChIKey: XJAYGMZKCTVDCR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5-HT6 receptor expressed in HEK293 cells
Measurement: Ki = 3.63 nM (pChEMBL 8.4399995803833)
Descriptors: MW 402.49, ALogP 3.44, HBA 5, HBD 0, PSA 51.54, QED 0.67
Compound (SMILES): Cc1ccc(S(=O)(=O)n2c3c(c4ccccc42)CC(N(C)C)CC3)cc1
InChIKey: DEZPWQOAHILRIP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5-HT6 receptor expressed in HEK293 cells
Measurement: Ki = 8.28 nM (pChEMBL 8.079999923706055)
Descriptors: MW 368.5, ALogP 3.61, HBA 4, HBD 0, PSA 42.31, QED 0.71
Compound (SMILES): Cc1ccc(S(=O)(=O)n2c3c(c4cc(Cl)ccc42)CC(N(C)C)CC3)cc1
InChIKey: XJSQPVGIUSJIDS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5-HT6 receptor expressed in HEK293 cells
Measurement: Ki = 18.09 nM (pChEMBL 7.739999771118164)
Descriptors: MW 402.95, ALogP 4.26, HBA 4, HBD 0, PSA 42.31, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)n2c3c(c4cc(F)ccc42)CC(N(C)C)CC3)cc1
InChIKey: QHQSBPRWLHRWAQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5-HT6 receptor expressed in HEK293 cells
Measurement: Ki = 32.4 nM (pChEMBL 7.489999771118164)
Descriptors: MW 386.49, ALogP 3.74, HBA 4, HBD 0, PSA 42.31, QED 0.69
Compound (SMILES): CSc1ccc2c(c1)c1c(n2S(=O)(=O)c2ccc(C)cc2)CCC(N(C)C)C1
InChIKey: LYGXTKJBXJMAQL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5-HT6 receptor expressed in HEK293 cells
Measurement: Ki = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 414.6, ALogP 4.33, HBA 5, HBD 0, PSA 42.31, QED 0.6
Compound (SMILES): COc1ccc2c(c1)c1c(n2S(=O)(=O)c2ccc(C)cc2)CCC(N(C)C)C1
InChIKey: ALWRRUFJVQDOPL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5-HT6 receptor expressed in HEK293 cells
Measurement: Ki = 5.89 nM (pChEMBL 8.229999542236328)
Descriptors: MW 398.53, ALogP 3.61, HBA 5, HBD 0, PSA 51.54, QED 0.67
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)n2c3c(c4cc(Br)ccc42)CC(N(C)C)CC3)cc1
InChIKey: FJDBTILNQCEBQX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5-HT6 receptor expressed in HEK293 cells
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 475.45, ALogP 5.18, HBA 4, HBD 0, PSA 42.31, QED 0.52
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)n2c3c(c4cc(F)ccc42)CC(N(C)C)CC3)cc1
InChIKey: ZLSXIXYITXPSOC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5-HT6 receptor expressed in HEK293 cells
Measurement: Ki = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 414.55, ALogP 4.56, HBA 4, HBD 0, PSA 42.31, QED 0.63
Compound (SMILES): COc1ccc(S(=O)(=O)n2c3c(c4ccccc42)CC(N(C)C)CC3)cc1
InChIKey: UZKROYHPNXXRML-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5-HT6 receptor expressed in HEK293 cells
Measurement: Ki = 20.4 nM (pChEMBL 7.690000057220459)
Descriptors: MW 384.5, ALogP 3.31, HBA 5, HBD 0, PSA 51.54, QED 0.69
Compound (SMILES): COc1ccc(S(=O)(=O)n2c3c(c4cc(Br)ccc42)CC(N(C)C)CC3)cc1
InChIKey: TVWJLEDPDYVIAF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5-HT6 receptor expressed in HEK293 cells
Measurement: Ki = 28.99 nM (pChEMBL 7.539999961853027)
Descriptors: MW 463.4, ALogP 4.07, HBA 5, HBD 0, PSA 51.54, QED 0.59
Compound (SMILES): COc1ccc(S(=O)(=O)n2c3c(c4cc(OC)ccc42)CC(N(C)C)CC3)cc1
InChIKey: VKSRBIPXHKGXHU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5-HT6 receptor expressed in HEK293 cells
Measurement: Ki = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 414.53, ALogP 3.31, HBA 6, HBD 0, PSA 60.77, QED 0.64
Compound (SMILES): COc1ccc(S(=O)(=O)n2c3c(c4cc(SC)ccc42)CC(N(C)C)CC3)cc1
InChIKey: JMLVDPRPCHIVSD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5-HT6 receptor expressed in HEK293 cells
Measurement: Ki = 6.89 nM (pChEMBL 8.15999984741211)
Descriptors: MW 430.6, ALogP 4.03, HBA 6, HBD 0, PSA 51.54, QED 0.57
Compound (SMILES): CN(C)C1CCc2c(c3cc(Br)ccc3n2S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)C1
InChIKey: MMJWOPXNUVEYOL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5-HT6 receptor expressed in HEK293 cells
Measurement: Ki = 70.6 nM (pChEMBL 7.150000095367432)
Descriptors: MW 535.81, ALogP 5.73, HBA 4, HBD 0, PSA 42.31, QED 0.43
Compound (SMILES): CN(C)C1CCc2c(c3cc(Br)ccc3n2S(=O)(=O)c2ccc(F)c(F)c2F)C1
InChIKey: BYYSKUBHHAVRPY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5-HT6 receptor expressed in HEK293 cells
Measurement: Ki = 61.21 nM (pChEMBL 7.210000038146973)
Descriptors: MW 487.34, ALogP 4.48, HBA 4, HBD 0, PSA 42.31, QED 0.51
Compound (SMILES): CN(C)C1CCc2c(c3cc(Br)ccc3n2S(=O)(=O)c2ccc(F)c(F)c2)C1
InChIKey: JODBXTNODWFPKS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5-HT6 receptor expressed in HEK293 cells
Measurement: Ki = 29.01 nM (pChEMBL 7.539999961853027)
Descriptors: MW 469.35, ALogP 4.34, HBA 4, HBD 0, PSA 42.31, QED 0.57
Compound (SMILES): CNC1CCc2c(c3ccccc3n2S(=O)(=O)c2cccc(C(F)(F)F)c2)C1.Cl
InChIKey: GRNWLULSBKLATH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5-HT6 receptor expressed in HEK293 cells
Measurement: Ki = 17.12 nM (pChEMBL 7.769999980926514)
Descriptors: MW 408.44, ALogP 3.97, HBA 4, HBD 1, PSA 51.1, QED 0.71
Compound (SMILES): CNC1CCc2c(c3cc(OC)ccc3n2S(=O)(=O)c2cccc(C(F)(F)F)c2)C1.Cl
InChIKey: IHEFGTLEIXEYCG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5-HT6 receptor expressed in HEK293 cells
Measurement: Ki = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 438.47, ALogP 3.98, HBA 5, HBD 1, PSA 60.33, QED 0.67
Compound (SMILES): OC1c2ccccc2N=C2CCCN21
InChIKey: RDWJAMWCGSWTQS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse BChE by Ellman's method
Measurement: IC50 = 11390 nM (pChEMBL 4.940000057220459)
Descriptors: MW 188.23, ALogP 1.82, HBA 3, HBD 1, PSA 35.83, QED 0.67
Compound (SMILES): C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)c(O)c3)CC4=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: OMQADRGFMLGFJF-MNPJBKLOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin) using Gly-Pro-AMC as substrate preincubated for 4 secs followed by substrate addition and measured after 30 mins by luminescence assay
Measurement: IC50 = 10360 nM (pChEMBL 4.989999771118164)
Descriptors: MW 596.54, ALogP -1.46, HBA 15, HBD 9, PSA 245.29, QED 0.17
Compound (SMILES): O=c1cc(C[S+]([O-])c2ccc(Cl)cc2)[nH][nH]1
InChIKey: JYNHBKMDMTUCGJ-UHFFFAOYSA-N
Target: Superoxide dismutase [Cu-Zn] (SINGLE PROTEIN), Homo sapiens
UniProt: P00441
Assay: Inhibition of SOD1 G93A mutant aggregation-induced cytotoxicity in rat PC12 cells incubated for 24 hrs and measured 72 hrs post compound dose by cytotoxicity protection assay
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 256.71, ALogP 1.66, HBA 2, HBD 2, PSA 71.71, QED 0.82
Compound (SMILES): Cc1cc([S+]([O-])Cc2cc(=O)[nH][nH]2)c(C)cc1Cl
InChIKey: LLYDYCITFBXENR-UHFFFAOYSA-N
Target: Superoxide dismutase [Cu-Zn] (SINGLE PROTEIN), Homo sapiens
UniProt: P00441
Assay: Inhibition of SOD1 G93A mutant aggregation-induced cytotoxicity in rat PC12 cells incubated for 24 hrs and measured 72 hrs post compound dose by cytotoxicity protection assay
Measurement: EC50 = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 284.77, ALogP 2.28, HBA 2, HBD 2, PSA 71.71, QED 0.85
Compound (SMILES): O=c1cc(CS(=O)(=O)c2ccc(Cl)cc2)[nH][nH]1
InChIKey: YTPVCZIIXMZKHA-UHFFFAOYSA-N
Target: Superoxide dismutase [Cu-Zn] (SINGLE PROTEIN), Homo sapiens
UniProt: P00441
Assay: Inhibition of SOD1 G93A mutant aggregation-induced cytotoxicity in rat PC12 cells incubated for 24 hrs and measured 72 hrs post compound dose by cytotoxicity protection assay
Measurement: EC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 272.71, ALogP 1.33, HBA 3, HBD 2, PSA 82.79, QED 0.88
Compound (SMILES): O=c1cc(CS(=O)(=O)c2cc(Cl)cc(Cl)c2)[nH][nH]1
InChIKey: ZEKZANLHBWYBSY-UHFFFAOYSA-N
Target: Superoxide dismutase [Cu-Zn] (SINGLE PROTEIN), Homo sapiens
UniProt: P00441
Assay: Inhibition of SOD1 G93A mutant aggregation-induced cytotoxicity in rat PC12 cells incubated for 24 hrs and measured 72 hrs post compound dose by cytotoxicity protection assay
Measurement: EC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 307.16, ALogP 1.98, HBA 3, HBD 2, PSA 82.79, QED 0.91
Compound (SMILES): Cc1cc(S(=O)(=O)Cc2cc(=O)[nH][nH]2)c(C)cc1Cl
InChIKey: ZUZQIHXAXMBAGG-UHFFFAOYSA-N
Target: Superoxide dismutase [Cu-Zn] (SINGLE PROTEIN), Homo sapiens
UniProt: P00441
Assay: Inhibition of SOD1 G93A mutant aggregation-induced cytotoxicity in rat PC12 cells incubated for 24 hrs and measured 72 hrs post compound dose by cytotoxicity protection assay
Measurement: EC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 300.77, ALogP 1.95, HBA 3, HBD 2, PSA 82.79, QED 0.91
Compound (SMILES): O=c1cc(COc2ccc(Cl)cc2)[nH][nH]1
InChIKey: KRUNKQITSQEHEM-UHFFFAOYSA-N
Target: Superoxide dismutase [Cu-Zn] (SINGLE PROTEIN), Homo sapiens
UniProt: P00441
Assay: Inhibition of SOD1 G93A mutant aggregation-induced cytotoxicity in rat PC12 cells incubated for 24 hrs and measured 72 hrs post compound dose by cytotoxicity protection assay
Measurement: EC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 224.65, ALogP 1.94, HBA 2, HBD 2, PSA 57.88, QED 0.84
Compound (SMILES): CCc1ccc(OCc2cc(=O)[nH][nH]2)cc1
InChIKey: JUMUTPOJCYLPAC-UHFFFAOYSA-N
Target: Superoxide dismutase [Cu-Zn] (SINGLE PROTEIN), Homo sapiens
UniProt: P00441
Assay: Inhibition of SOD1 G93A mutant aggregation-induced cytotoxicity in rat PC12 cells incubated for 24 hrs and measured 72 hrs post compound dose by cytotoxicity protection assay
Measurement: EC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 218.26, ALogP 1.84, HBA 2, HBD 2, PSA 57.88, QED 0.82
Compound (SMILES): CCc1cccc(OCc2cc(=O)[nH][nH]2)c1
InChIKey: TWIIJBHVCFCLDC-UHFFFAOYSA-N
Target: Superoxide dismutase [Cu-Zn] (SINGLE PROTEIN), Homo sapiens
UniProt: P00441
Assay: Inhibition of SOD1 G93A mutant aggregation-induced cytotoxicity in rat PC12 cells incubated for 24 hrs and measured 72 hrs post compound dose by cytotoxicity protection assay
Measurement: EC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 218.26, ALogP 1.84, HBA 2, HBD 2, PSA 57.88, QED 0.82
Compound (SMILES): CC(C)(C)c1cccc(OCc2cc(=O)[nH][nH]2)c1
InChIKey: UVLPKOYPRVVZRK-UHFFFAOYSA-N
Target: Superoxide dismutase [Cu-Zn] (SINGLE PROTEIN), Homo sapiens
UniProt: P00441
Assay: Inhibition of SOD1 G93A mutant aggregation-induced cytotoxicity in rat PC12 cells incubated for 24 hrs and measured 72 hrs post compound dose by cytotoxicity protection assay
Measurement: EC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 246.31, ALogP 2.58, HBA 2, HBD 2, PSA 57.88, QED 0.87
Compound (SMILES): O=c1cc(COc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[nH][nH]1
InChIKey: UCAUVGXSNXVHHN-UHFFFAOYSA-N
Target: Superoxide dismutase [Cu-Zn] (SINGLE PROTEIN), Homo sapiens
UniProt: P00441
Assay: Inhibition of SOD1 G93A mutant aggregation-induced cytotoxicity in rat PC12 cells incubated for 24 hrs and measured 72 hrs post compound dose by cytotoxicity protection assay
Measurement: EC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 326.2, ALogP 3.32, HBA 2, HBD 2, PSA 57.88, QED 0.85
Compound (SMILES): O=c1cc(COc2cc(F)cc(F)c2)[nH][nH]1
InChIKey: URMQKRJNQZRAGH-UHFFFAOYSA-N
Target: Superoxide dismutase [Cu-Zn] (SINGLE PROTEIN), Homo sapiens
UniProt: P00441
Assay: Inhibition of SOD1 G93A mutant aggregation-induced cytotoxicity in rat PC12 cells incubated for 24 hrs and measured 72 hrs post compound dose by cytotoxicity protection assay
Measurement: EC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 226.18, ALogP 1.56, HBA 2, HBD 2, PSA 57.88, QED 0.83
Compound (SMILES): O=c1cc(COc2cc(Br)cc(Br)c2)[nH][nH]1
InChIKey: KJDCGYZKXMDMOC-UHFFFAOYSA-N
Target: Superoxide dismutase [Cu-Zn] (SINGLE PROTEIN), Homo sapiens
UniProt: P00441
Assay: Inhibition of SOD1 G93A mutant aggregation-induced cytotoxicity in rat PC12 cells incubated for 24 hrs and measured 72 hrs post compound dose by cytotoxicity protection assay
Measurement: EC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 347.99, ALogP 2.81, HBA 2, HBD 2, PSA 57.88, QED 0.9
Compound (SMILES): O=c1cc(COc2cccc(Br)c2)[nH][nH]1
InChIKey: NEHYJMMGCOQTJS-UHFFFAOYSA-N
Target: Superoxide dismutase [Cu-Zn] (SINGLE PROTEIN), Homo sapiens
UniProt: P00441
Assay: Inhibition of SOD1 G93A mutant aggregation-induced cytotoxicity in rat PC12 cells incubated for 24 hrs and measured 72 hrs post compound dose by cytotoxicity protection assay
Measurement: EC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 269.1, ALogP 2.04, HBA 2, HBD 2, PSA 57.88, QED 0.9
Compound (SMILES): O=c1cc(COc2cccc(-c3ccccc3)c2)[nH][nH]1
InChIKey: CWGBCGMPIOFCCY-UHFFFAOYSA-N
Target: Superoxide dismutase [Cu-Zn] (SINGLE PROTEIN), Homo sapiens
UniProt: P00441
Assay: Inhibition of SOD1 G93A mutant aggregation-induced cytotoxicity in rat PC12 cells incubated for 24 hrs and measured 72 hrs post compound dose by cytotoxicity protection assay
Measurement: EC50 = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 266.3, ALogP 2.95, HBA 2, HBD 2, PSA 57.88, QED 0.76
Compound (SMILES): O=c1cc(COc2cc(-c3ccccc3)cc(-c3ccccc3)c2)[nH][nH]1
InChIKey: OTURAYMQTGZHTM-UHFFFAOYSA-N
Target: Superoxide dismutase [Cu-Zn] (SINGLE PROTEIN), Homo sapiens
UniProt: P00441
Assay: Inhibition of SOD1 G93A mutant aggregation-induced cytotoxicity in rat PC12 cells incubated for 24 hrs and measured 72 hrs post compound dose by cytotoxicity protection assay
Measurement: EC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 342.4, ALogP 4.62, HBA 2, HBD 2, PSA 57.88, QED 0.56
Compound (SMILES): Cc1cnc(NC(=O)c2cc(Oc3cnc(C(=O)N(C)C)nc3)c3cc(C)oc3c2)cn1
InChIKey: MASKQITXHVYVFL-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed as formation of glucose-6-phosphate by G6PDH/NADP coupled assay
Measurement: EC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 432.44, ALogP 3.38, HBA 8, HBD 1, PSA 123.34, QED 0.51
Compound (SMILES): Cc1cnc(NC(=O)c2cc(Oc3cnc(C(=O)N(C)C)cn3)c3cc(C)oc3c2)cn1
InChIKey: DWVPDUMIGCPRPB-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed as formation of glucose-6-phosphate by G6PDH/NADP coupled assay
Measurement: EC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 432.44, ALogP 3.38, HBA 8, HBD 1, PSA 123.34, QED 0.51
Compound (SMILES): O=C(O)Cn1ccc(NC(=O)[C@H](CC2CCCC2)n2cnc(C(F)(F)F)c2)n1
InChIKey: HHSZUJCBROAKTA-LBPRGKRZSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase using 6.5 mM glucose by spectrophotometric analysis
Measurement: EC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 399.37, ALogP 2.94, HBA 6, HBD 2, PSA 102.04, QED 0.75
Compound (SMILES): O=C(O)c1cnc(NC(=O)[C@H](CC2CCCC2)n2cnc(C(F)(F)F)c2)cn1
InChIKey: SRVGYNGNZUNUAE-LBPRGKRZSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase using 6.5 mM glucose by spectrophotometric analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.36, ALogP 3.15, HBA 6, HBD 2, PSA 110, QED 0.77
Compound (SMILES): Cc1ccc(NC(=O)[C@H](CC2CCCC2)n2cnc(C(F)(F)F)c2)nc1
InChIKey: VLFQGVRGNGPZNM-AWEZNQCLSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17712
Assay: Activation of glucokinase in rat INS-1 cells assessed as stimulation of glucose-induced insulin secretion
Measurement: EC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 366.39, ALogP 4.37, HBA 4, HBD 1, PSA 59.81, QED 0.86
Compound (SMILES): O=C(O)c1ccc(NC(=O)[C@H](CC2CCCC2)n2cnc(C(F)(F)F)c2)nc1
InChIKey: GKMLFBRLRVQVJO-ZDUSSCGKSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17712
Assay: Induction of glucokinase translocation from nucleus to cytoplasm in cryopreserved rat hepatocytes after 1 hr by Hoechst staining-based fluorescence microscopic analysis
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 396.37, ALogP 3.76, HBA 5, HBD 2, PSA 97.11, QED 0.78
Compound (SMILES): O=C(O)c1cccc(NC(=O)[C@H](CC2CCCC2)n2cnc(C(F)(F)F)c2)n1
InChIKey: WKZKRQKVEUAIAU-ZDUSSCGKSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase using 6.5 mM glucose by spectrophotometric analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.37, ALogP 3.76, HBA 5, HBD 2, PSA 97.11, QED 0.78
Compound (SMILES): O=C(O)c1ccnc(NC(=O)[C@H](CC2CCCC2)n2cnc(C(F)(F)F)c2)c1
InChIKey: FZILUFZIMSAEFV-ZDUSSCGKSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase using 6.5 mM glucose by spectrophotometric analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.37, ALogP 3.76, HBA 5, HBD 2, PSA 97.11, QED 0.78
Compound (SMILES): O=C(O)Cc1ccc(NC(=O)[C@H](CC2CCCC2)n2cnc(C(F)(F)F)c2)nc1
InChIKey: KDYJKFBLCLYERB-AWEZNQCLSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase using 6.5 mM glucose by spectrophotometric analysis
Measurement: EC50 = 565 nM (pChEMBL 6.25)
Descriptors: MW 410.4, ALogP 3.68, HBA 5, HBD 2, PSA 97.11, QED 0.73
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)O)cn1)[C@H](CC1CCCC1)n1cnc(C(F)(F)F)c1
InChIKey: IMHBUDMBYJZRSG-ZDUSSCGKSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase using 6.5 mM glucose by spectrophotometric analysis
Measurement: EC50 = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 432.42, ALogP 3.3, HBA 6, HBD 2, PSA 114.18, QED 0.68
Compound (SMILES): O=C(Nc1ccc(P(=O)(O)O)cn1)[C@H](CC1CCCC1)n1cnc(C(F)(F)F)c1
InChIKey: BSGKRWCDWPMZIQ-ZDUSSCGKSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase using 6.5 mM glucose by spectrophotometric analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.34, ALogP 2.86, HBA 5, HBD 3, PSA 117.34, QED 0.6
Compound (SMILES): O=C(Nc1ccc(-c2nnn[nH]2)cn1)[C@H](CC1CCCC1)n1cnc(C(F)(F)F)c1
InChIKey: NZPVBFBSYBVMPK-ZDUSSCGKSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase using 6.5 mM glucose by spectrophotometric analysis
Measurement: EC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 420.4, ALogP 3.24, HBA 7, HBD 2, PSA 114.27, QED 0.63
Compound (SMILES): O=C(O)C(=O)Nc1ccc(NC(=O)[C@H](CC2CCCC2)n2cnc(C(F)(F)F)c2)nc1
InChIKey: UIPQUPAUXQPGNS-ZDUSSCGKSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase using 6.5 mM glucose by spectrophotometric analysis
Measurement: EC50 = 456 nM (pChEMBL 6.340000152587891)
Descriptors: MW 439.39, ALogP 3.08, HBA 6, HBD 3, PSA 126.21, QED 0.59
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)CCCCCCCCC(=O)/N=C(\N)NCCCc1c[nH]cn1
InChIKey: QWDSWUASBPMPBR-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Agonist activity at guinea pig H2R-Gsalphas expressed in Sf9 cells at 0.1 nM to 10 uM by steady state GTPase activity assay
Measurement: EC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 546.75, ALogP 2.3, HBA 6, HBD 6, PSA 202.55, QED 0.1
Compound (SMILES): N/C(=N\C(=O)CCCCCCCCC(=O)/N=C(\N)NCCCc1ncn[nH]1)NCCCc1ncn[nH]1
InChIKey: JYLFZMKHEGGCES-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Agonist activity at guinea pig H2R-Gsalphas expressed in Sf9 cells at 0.1 nM to 10 uM by steady state GTPase activity assay
Measurement: EC50 = 10.23 nM (pChEMBL 7.989999771118164)
Descriptors: MW 502.63, ALogP 0.47, HBA 6, HBD 6, PSA 218.1, QED 0.1
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)CCCCCCC(=O)/N=C(\N)NCCCc1sc(N)nc1C
InChIKey: SFWHKNCKBDIXLZ-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Agonist activity at guinea pig H2R-Gsalphas expressed in Sf9 cells at 0.1 nM to 10 uM by steady state GTPase activity assay
Measurement: EC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 564.79, ALogP 2.15, HBA 8, HBD 6, PSA 212.78, QED 0.11
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)CCCCCCCC(=O)/N=C(\N)NCCCc1sc(N)nc1C
InChIKey: FVDUUTISXASABV-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Agonist activity at H2R in spontaneously beating guinea pig right atrium assessed as increase in heart rate
Measurement: EC50 = 0.8318 nM (pChEMBL 9.079999923706055)
Descriptors: MW 578.81, ALogP 2.54, HBA 8, HBD 6, PSA 212.78, QED 0.1
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)CCCCCCCCC(=O)/N=C(\N)NCCCc1sc(N)nc1C
InChIKey: LYEWBZFHFDTNJX-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Agonist activity at guinea pig H2R-Gsalphas expressed in Sf9 cells at 0.1 nM to 10 uM by steady state GTPase activity assay
Measurement: EC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 592.84, ALogP 2.93, HBA 8, HBD 6, PSA 212.78, QED 0.09
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)CCCCCCCCCCC(=O)/N=C(\N)NCCCc1sc(N)nc1C
InChIKey: SXTZAGJEUUYPRC-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Agonist activity at H2R in spontaneously beating guinea pig right atrium assessed as increase in heart rate
Measurement: EC50 = 275.42 nM (pChEMBL 6.559999942779541)
Descriptors: MW 620.89, ALogP 3.71, HBA 8, HBD 6, PSA 212.78, QED 0.08
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)CCCCCCCCCCCCCCC(=O)/N=C(\N)NCCCc1sc(N)nc1C
InChIKey: OGDYCPQMQHJZLZ-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Agonist activity at H2R in spontaneously beating guinea pig right atrium assessed as increase in heart rate
Measurement: EC50 = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 677, ALogP 5.27, HBA 8, HBD 6, PSA 212.78, QED 0.05
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)CCCCCCCCCCCCCCCCCCCCC(=O)/N=C(\N)NCCCc1sc(N)nc1C
InChIKey: FHMVVEHBSVRZTG-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Agonist activity at H2R in spontaneously beating guinea pig right atrium assessed as increase in heart rate
Measurement: EC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 761.16, ALogP 7.61, HBA 8, HBD 6, PSA 212.78, QED 0.03
Compound (SMILES): N/C(=N\C(=O)CCCCCCC(=O)/N=C(\N)NCCCc1cnc(N)s1)NCCCc1cnc(N)s1
InChIKey: RKSXQJRAAANUNM-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Agonist activity at guinea pig H2R-Gsalphas expressed in Sf9 cells at 0.1 nM to 10 uM by steady state GTPase activity assay
Measurement: EC50 = 1.349 nM (pChEMBL 8.869999885559082)
Descriptors: MW 536.73, ALogP 1.53, HBA 8, HBD 6, PSA 212.78, QED 0.11
Compound (SMILES): N/C(=N\C(=O)CCCCCCCCC(=O)/N=C(\N)NCCCc1cnc(N)s1)NCCCc1cnc(N)s1
InChIKey: MLVBVDKCQYPOBL-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Agonist activity at guinea pig H2R-Gsalphas expressed in Sf9 cells at 0.1 nM to 10 uM by steady state GTPase activity assay
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 564.79, ALogP 2.31, HBA 8, HBD 6, PSA 212.78, QED 0.09
Compound (SMILES): N/C(=N\C(=O)CCCCCCCCCCCCCCC(=O)/N=C(\N)NCCCc1cnc(N)s1)NCCCc1cnc(N)s1
InChIKey: ZALMMYYKSMXEKE-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Agonist activity at guinea pig H2R-Gsalphas expressed in Sf9 cells at 0.1 nM to 10 uM by steady state GTPase activity assay
Measurement: EC50 = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 648.95, ALogP 4.65, HBA 8, HBD 6, PSA 212.78, QED 0.06
Compound (SMILES): N/C(=N\C(=O)CCCCCCCCCCCCCCCCCCCCC(=O)/N=C(\N)NCCCc1cnc(N)s1)NCCCc1cnc(N)s1
InChIKey: IKJGQYUNKRCUJE-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Agonist activity at guinea pig H2R-Gsalphas expressed in Sf9 cells at 0.1 nM to 10 uM by steady state GTPase activity assay
Measurement: EC50 = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 733.11, ALogP 6.99, HBA 8, HBD 6, PSA 212.78, QED 0.03
Compound (SMILES): N/C(=N\C(=O)CCCCC(=O)/N=C(\N)NCCCc1c[nH]cn1)NCCCc1c[nH]cn1
InChIKey: RDIRTKGXGDOIAE-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human H4R-RGS19 Galphai2 Gbeta1gamma2 expressed in Sf9 cells at 0.1 nM to 1 mM by steady state GTPase activity assay
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 444.54, ALogP 0.12, HBA 4, HBD 6, PSA 192.32, QED 0.14
Compound (SMILES): N/C(=N\C(=O)CCCCCCC(=O)/N=C(\N)NCCCc1c[nH]cn1)NCCCc1c[nH]cn1
InChIKey: UJVLJZYSFWQURQ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human H4R-RGS19 Galphai2 Gbeta1gamma2 expressed in Sf9 cells at 0.1 nM to 1 mM by steady state GTPase activity assay
Measurement: EC50 = 41.69 nM (pChEMBL 7.380000114440918)
Descriptors: MW 472.6, ALogP 0.9, HBA 4, HBD 6, PSA 192.32, QED 0.12
Compound (SMILES): N/C(=N\C(=O)CCCCCCCCC(=O)/N=C(\N)NCCCc1c[nH]cn1)NCCCc1c[nH]cn1
InChIKey: JQLNALKYFVFHLP-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human H4R-RGS19 Galphai2 Gbeta1gamma2 expressed in Sf9 cells at 0.1 nM to 1 mM by steady state GTPase activity assay
Measurement: EC50 = 8.511 nM (pChEMBL 8.069999694824219)
Descriptors: MW 500.65, ALogP 1.68, HBA 4, HBD 6, PSA 192.32, QED 0.11
Compound (SMILES): N/C(=N\C(=O)CCCCCCCCCCCCCCC(=O)/N=C(\N)NCCCc1c[nH]cn1)NCCCc1c[nH]cn1
InChIKey: HBDHANBWOOALDQ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human H4R-RGS19 Galphai2 Gbeta1gamma2 expressed in Sf9 cells at 0.1 nM to 1 mM by steady state GTPase activity assay
Measurement: EC50 = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 584.81, ALogP 4.02, HBA 4, HBD 6, PSA 192.32, QED 0.06
Compound (SMILES): N/C(=N\C(=O)CCCCCCCCCCCCCCCCCCCCC(=O)/N=C(\N)NCCCc1c[nH]cn1)NCCCc1c[nH]cn1
InChIKey: DRBIFKPSERWRDO-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human H4R-RGS19 Galphai2 Gbeta1gamma2 expressed in Sf9 cells at 0.1 nM to 1 mM by steady state GTPase activity assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 668.98, ALogP 6.36, HBA 4, HBD 6, PSA 192.32, QED 0.03
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)CCCCCCCCC(=O)/N=C(\N)NCCCc1cnc(N)s1
InChIKey: HYXYTRGSUZNOIN-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Agonist activity at guinea pig H2R-Gsalphas expressed in Sf9 cells at 0.1 nM to 10 uM by steady state GTPase activity assay
Measurement: EC50 = 3.467 nM (pChEMBL 8.460000038146973)
Descriptors: MW 578.81, ALogP 2.62, HBA 8, HBD 6, PSA 212.78, QED 0.09
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)CCc1ccccc1
InChIKey: XGVWNOKCOMYVSW-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Agonist activity at guinea pig H2R-Gsalphas expressed in Sf9 cells at 0.1 nM to 10 uM by steady state GTPase activity assay
Measurement: EC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 345.47, ALogP 2.03, HBA 4, HBD 3, PSA 106.39, QED 0.4
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)CCCCC(=O)/N=C(\N)NCCCc1sc(N)nc1C
InChIKey: KQNBLEJTQJSXMZ-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Agonist activity at H2R in spontaneously beating guinea pig right atrium assessed as increase in heart rate
Measurement: EC50 = 2.57 nM (pChEMBL 8.59000015258789)
Descriptors: MW 536.73, ALogP 1.37, HBA 8, HBD 6, PSA 212.78, QED 0.12
Compound (SMILES): CN(C)C1CCN(Cc2cc3nc(-c4c(F)ccc5[nH]ccc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: RTUFGGWXEZHNNA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta-mediated AKT phosphorylation at S473 in Ri-1 cells after 30 mins by electrochemiluminescence assay in presence of human serum albumin and alpha1 acid glycoprotein
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 494.64, ALogP 4.34, HBA 7, HBD 1, PSA 60.52, QED 0.45
Compound (SMILES): CN(C)C1CCN(Cc2cc3nc(-c4cccc5c4CC(=O)N5)nc(N4CCOCC4)c3s2)CC1
InChIKey: TVRHTBCADJHRAD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta-mediated AKT phosphorylation at S473 in Ri-1 cells after 30 mins by electrochemiluminescence assay in presence of human serum albumin and alpha1 acid glycoprotein
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 492.65, ALogP 3.22, HBA 8, HBD 1, PSA 73.83, QED 0.59
Compound (SMILES): Cc1cccc(-c2nc(N3CCOCC3)c3sc(CN4CCC(N(C)C)CC4)cc3n2)c1
InChIKey: VCBSLCCDPXOGAM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta-mediated AKT phosphorylation at S473 in Ri-1 cells after 30 mins by electrochemiluminescence assay in presence of human serum albumin and alpha1 acid glycoprotein
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 451.64, ALogP 4.03, HBA 7, HBD 0, PSA 44.73, QED 0.58
Compound (SMILES): CN(C)C1CCN(Cc2cc3nc(-c4cccc5nccn45)nc(N4CCOCC4)c3s2)CC1
InChIKey: UKBGUXPECJIFEA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta-mediated AKT phosphorylation at S473 in Ri-1 cells after 30 mins by electrochemiluminescence assay in presence of human serum albumin and alpha1 acid glycoprotein
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 477.64, ALogP 3.37, HBA 9, HBD 0, PSA 62.03, QED 0.44
Compound (SMILES): Cc1ncc2ccccc2c1-c1nc(N2CCOCC2)c2sc(CN3CCC(N(C)C)CC3)cc2n1
InChIKey: HSNDOBIAJVZAKG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta-mediated AKT phosphorylation at S473 in Ri-1 cells after 30 mins by electrochemiluminescence assay in presence of human serum albumin and alpha1 acid glycoprotein
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 502.69, ALogP 4.58, HBA 8, HBD 0, PSA 57.62, QED 0.4
Compound (SMILES): CC(C)(C(N)=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ccc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: IVYRXHYGYPSVTM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Binding affinity to PI3Kdelta after 30 mins by competitive fluorescence polarization assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 519.68, ALogP 3.06, HBA 8, HBD 2, PSA 103.61, QED 0.4
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ccc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: DVOPKOJKGXSSID-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Binding affinity to PI3Kdelta after 30 mins by competitive fluorescence polarization assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 512.66, ALogP 2.75, HBA 8, HBD 1, PSA 94.66, QED 0.44
Compound (SMILES): CN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: WLHOVCQZTZDBFS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human D3 receptor expressed in HEK293 cells after 60 mins by gamma counting analysis
Measurement: Ki = 54.6 nM (pChEMBL 7.260000228881836)
Descriptors: MW 245.15, ALogP 2.75, HBA 2, HBD 0, PSA 6.48, QED 0.75
Compound (SMILES): COc1ccccc1N1CCN(C)CC1
InChIKey: ZYXMVSPWOATGIW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human D3 receptor expressed in HEK293 cells after 60 mins by gamma counting analysis
Measurement: Ki = 589.9 nM (pChEMBL 6.230000019073486)
Descriptors: MW 206.29, ALogP 1.45, HBA 3, HBD 0, PSA 15.71, QED 0.73
Compound (SMILES): OCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: HMSZCGYHVDSIIK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human D3 receptor expressed in HEK293 cells after 60 mins by gamma counting analysis
Measurement: Ki = 36.3 nM (pChEMBL 7.440000057220459)
Descriptors: MW 275.18, ALogP 2.11, HBA 3, HBD 1, PSA 26.71, QED 0.91
Compound (SMILES): CCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: IPVPEZGOUYWZAJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human D3 receptor expressed in HEK293 cells after 60 mins by gamma counting analysis
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 273.21, ALogP 3.53, HBA 2, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): CCCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: GXSJLZZVCQCUTH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human D3 receptor expressed in HEK293 cells after 60 mins by gamma counting analysis
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 287.23, ALogP 3.92, HBA 2, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): CCC(=O)NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: RPFKNPSBXZWKHC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human D3 receptor expressed in HEK293 cells after 60 mins by gamma counting analysis
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 358.31, ALogP 3.42, HBA 3, HBD 1, PSA 35.58, QED 0.76
Compound (SMILES): CCC(=O)NCCCCN1CCN(c2ccccc2OC)CC1
InChIKey: RCDFXVQYMDZBNQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human D3 receptor expressed in HEK293 cells after 60 mins by gamma counting analysis
Measurement: Ki = 38.6 nM (pChEMBL 7.409999847412109)
Descriptors: MW 319.45, ALogP 2.12, HBA 4, HBD 1, PSA 44.81, QED 0.75
Compound (SMILES): O=C(NC1CCCC1)NC(Cc1ccccc1)(c1cccc(OC(F)(F)F)c1)c1ccc(Cl)cn1
InChIKey: XNVUGCZAQAPJRY-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP-mediated [3H]cholesteryl ester transfer activity in human plasma after 2.5 hrs by scintillation counter
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 503.95, ALogP 6.36, HBA 3, HBD 2, PSA 63.25, QED 0.39
Compound (SMILES): O=C(NC1CCCC1)NC(Cc1ccccc1)(c1cccc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1
InChIKey: PCDFFALJFNFSEX-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP-mediated [3H]cholesteryl ester transfer activity in human plasma after 2.5 hrs by scintillation counter
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 535.97, ALogP 6.7, HBA 3, HBD 2, PSA 63.25, QED 0.3
Compound (SMILES): O=C(NC1CCCC1)N[C@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1
InChIKey: DLEGYAJVPJEXJD-AREMUKBSSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP-mediated [3H]cholesteryl ester transfer activity in human plasma after 2.5 hrs by scintillation counter
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 553.96, ALogP 6.84, HBA 3, HBD 2, PSA 63.25, QED 0.29
Compound (SMILES): O=C(NC1CCCC1)N[C@@](Cc1ncn[nH]1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIKey: NIBYTEPUYKYLFX-NRFANRHFSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated [3H]cholesteryl ester transfer from HDL to biotinylated LDL by scintillation proximity assay
Measurement: IC50 > 96000 nM (pChEMBL 4.01800012588501)
Descriptors: MW 496.9, ALogP 4.74, HBA 4, HBD 3, PSA 95.59, QED 0.43
Compound (SMILES): O=C(NC1CCCC1)N[C@@](Cc1ccccn1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIKey: FZPICXGZPKSJRG-DEOSSOPVSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated [3H]cholesteryl ester transfer from HDL to biotinylated LDL by scintillation proximity assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 506.93, ALogP 6.02, HBA 3, HBD 2, PSA 66.91, QED 0.4
Compound (SMILES): COC(=O)C[C@](NC(=O)NC1CCCC1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIKey: IQXIXSQFLDQZNF-NRFANRHFSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated [3H]cholesteryl ester transfer from HDL to biotinylated LDL by scintillation proximity assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 487.88, ALogP 4.94, HBA 4, HBD 2, PSA 80.32, QED 0.45
Compound (SMILES): Cc1csc(C[C@](NC(=O)NC2CCCC2)(c2cc(F)cc(C(F)(F)F)c2)c2ccc(Cl)cn2)n1
InChIKey: IWBYAQWJYNFZJL-QHCPKHFHSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP-mediated [3H]cholesteryl ester transfer activity in human plasma after 2.5 hrs by scintillation counter
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 526.99, ALogP 6.39, HBA 4, HBD 2, PSA 66.91, QED 0.37
Compound (SMILES): Cc1nc(C[C@](NC(=O)NC2CCCC2)(c2cc(F)cc(C(F)(F)F)c2)c2ccc(Cl)cn2)no1
InChIKey: FRAQDBVSFDCJQC-QFIPXVFZSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP-mediated [3H]cholesteryl ester transfer activity in human plasma after 2.5 hrs by scintillation counter
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 511.91, ALogP 5.31, HBA 5, HBD 2, PSA 92.94, QED 0.44
Compound (SMILES): O=C(NC1CCCC1)N[C@@](Cc1ccc(F)cc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIKey: IRGXBUVZLHVAMZ-VWLOTQADSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP-mediated [3H]cholesteryl ester transfer activity in human plasma after 2.5 hrs by scintillation counter
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 523.93, ALogP 6.76, HBA 2, HBD 2, PSA 54.02, QED 0.35
Compound (SMILES): C=CC[C@](NC(=O)NC1CCCC1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIKey: YBPXSXYODHIGLP-NRFANRHFSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP-mediated [3H]cholesteryl ester transfer activity in human plasma after 2.5 hrs by scintillation counter
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 455.88, ALogP 5.95, HBA 2, HBD 2, PSA 54.02, QED 0.42
Compound (SMILES): Cc1ccc(C[C@](NC(=O)NC2CCCC2)(c2cc(F)cc(C(F)(F)F)c2)c2ccc(Cl)cn2)cc1
InChIKey: UEMDNULROJEQAH-SANMLTNESA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP-mediated [3H]cholesteryl ester transfer activity in human plasma after 2.5 hrs by scintillation counter
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 519.97, ALogP 6.93, HBA 2, HBD 2, PSA 54.02, QED 0.35
Compound (SMILES): O=C(NC1CCCC1)N[C@@](Cc1ccccc1F)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIKey: QZJBWMXAKFETPM-VWLOTQADSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP-mediated [3H]cholesteryl ester transfer activity in human plasma after 2.5 hrs by scintillation counter
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 523.93, ALogP 6.76, HBA 2, HBD 2, PSA 54.02, QED 0.35
Compound (SMILES): CC(C)(C)CC(=O)OC(Cc1ccccc1)(c1cccc(C(F)(F)F)c1)c1ccccn1
InChIKey: NOHRUKAGQHKAAG-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP-mediated [3H]cholesteryl ester transfer activity in human plasma after 2.5 hrs by scintillation counter
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 441.49, ALogP 6.57, HBA 3, HBD 0, PSA 39.19, QED 0.41
Compound (SMILES): CC(C)(C)CC(=O)O[C@@](Cc1ccccc1)(c1cccc(C(F)(F)F)c1)c1ccccn1
InChIKey: NOHRUKAGQHKAAG-VWLOTQADSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP-mediated [3H]cholesteryl ester transfer activity in human plasma after 2.5 hrs by scintillation counter
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 441.49, ALogP 6.57, HBA 3, HBD 0, PSA 39.19, QED 0.41
Compound (SMILES): CC(C)(C)CC(=O)O[C@](Cc1ccccc1)(c1cccc(C(F)(F)F)c1)c1ccccn1
InChIKey: NOHRUKAGQHKAAG-RUZDIDTESA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP-mediated [3H]cholesteryl ester transfer activity in human plasma after 2.5 hrs by scintillation counter
Measurement: IC50 > 97000 nM (pChEMBL 4.013000011444092)
Descriptors: MW 441.49, ALogP 6.57, HBA 3, HBD 0, PSA 39.19, QED 0.41