lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(/C=C/C2(O)CCN(C)CC2)cc1C(=O)c1ccc(Nc2ccc(F)cc2F)cc1
InChIKey: XSANDODFQKLIFO-VAWYXSNFSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of murine His-Mitogen-activated protein kinase p38 alpha phosphorylation.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 478.54, ALogP 5.42, HBA 5, HBD 2, PSA 61.8, QED 0.44
Compound (SMILES): O=C(O)CCCCO/N=C(\Cn1ccnc1)c1ccccc1
InChIKey: MUDPLRYELCSFII-OBGWFSINSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: In vitro inhibition of thromboxane-A2 synthase in rat whole blood during clotting at 37 degrees Centigrade
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 301.35, ALogP 2.56, HBA 5, HBD 1, PSA 76.71, QED 0.44
Compound (SMILES): O=C(O)CCCO/N=C(\Cn1ccnc1)C1CCCCC1
InChIKey: SYEVLCDDQFOPCI-SAPNQHFASA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: In vitro inhibition of thromboxane-A2 synthase in rat whole blood during clotting at 37 degrees Centigrade
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 293.37, ALogP 2.7, HBA 5, HBD 1, PSA 76.71, QED 0.45
Compound (SMILES): O=C(O)CCCCO/N=C(\Cn1ccnc1)C1CCCCC1
InChIKey: MIINYQJOYVSAKR-OBGWFSINSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: In vitro inhibition of thromboxane-A2 synthase in rat whole blood during clotting at 37 degrees Centigrade
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 307.39, ALogP 3.09, HBA 5, HBD 1, PSA 76.71, QED 0.43
Compound (SMILES): O=C(Nc1cccc(Cl)c1)NC1C(=O)N(c2ccccc2)c2ccccc2N(C2CC3CCC2C3)C1=O
InChIKey: CHSGILFCTATPHC-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type A receptor of rat pancreatic membranes
Measurement: Ki = 47.86 nM (pChEMBL 7.320000171661377)
Descriptors: MW 515.01, ALogP 5.73, HBA 3, HBD 2, PSA 81.75, QED 0.44
Compound (SMILES): Nc1nc(N)c2c(Sc3ccc(OC4CCOCC4)cc3)cccc2n1
InChIKey: CBGLAWXOMZABBE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of dihydrofolate reductase in Candida albicans (in vitro).
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 368.46, ALogP 3.5, HBA 7, HBD 2, PSA 96.28, QED 0.73
Compound (SMILES): NC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: DNJKYTRZNPUEST-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against carbonic anhydrase II
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 370.41, ALogP 0.63, HBA 5, HBD 4, PSA 161.45, QED 0.61
Compound (SMILES): OC(C(COCc1ccc(F)cc1)OCc1ccc(F)cc1)C(O)C(COCc1ccc(F)cc1)OCc1ccc(F)cc1
InChIKey: SBIPIJFPEUWUAG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 614.63, ALogP 5.87, HBA 6, HBD 2, PSA 77.38, QED 0.15
Compound (SMILES): OC(C(COCc1ccc(C(F)(F)F)cc1)OCc1ccc(C(F)(F)F)cc1)C(O)C(COCc1ccc(C(F)(F)F)cc1)OCc1ccc(C(F)(F)F)cc1
InChIKey: FYKYGZKLICONGQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 814.66, ALogP 9.39, HBA 6, HBD 2, PSA 77.38, QED 0.1
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)O[C@@](C)(CCC)[C@@H]1CC[C@@H](CO)C[C@@H]21
InChIKey: URRORMMJTPTXJI-UOTIDGTBSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity to Cannabinoid receptor 1 from rat forebrain synaptosomal membranes was measured using [3H]CP-55940 as radioligand
Measurement: Ki = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 416.65, ALogP 7.08, HBA 3, HBD 2, PSA 49.69, QED 0.42
Compound (SMILES): CSc1cccc(NC(=O)NC2C(=O)N(CCC(C)(C)C)c3ccccc3N(c3ccccc3F)C2=O)c1
InChIKey: LKPXKRQIQWQJOR-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type A receptor of rat pancreatic membranes
Measurement: Ki = 11.75 nM (pChEMBL 7.929999828338623)
Descriptors: MW 534.66, ALogP 6.19, HBA 4, HBD 2, PSA 81.75, QED 0.29
Compound (SMILES): O=C(O)CCCCO/N=C(\C1CCCCC1)C(Cc1ccccc1)n1ccnc1
InChIKey: LBMBJNYANOLTNM-WJTDDFOZSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: In vitro inhibition of thromboxane-A2 synthase in rat whole blood during clotting at 37 degrees Centigrade
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 397.52, ALogP 4.87, HBA 5, HBD 1, PSA 76.71, QED 0.33
Compound (SMILES): O=C(O)CCCCO/N=C(/C1CCCCC1)C(Cc1ccccc1)n1ccnc1
InChIKey: LBMBJNYANOLTNM-BZZOAKBMSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: In vitro inhibition of thromboxane-A2 synthase in rat whole blood during clotting at 37 degrees Centigrade
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 397.52, ALogP 4.87, HBA 5, HBD 1, PSA 76.71, QED 0.33
Compound (SMILES): O=C(O)CCCCCO/N=C(\c1ccccc1)C(Cc1ccccc1)n1ccnc1
InChIKey: HYJNXVDECKJAJZ-SHHOIMCASA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: In vitro inhibition of thromboxane-A2 synthase in rat whole blood during clotting at 37 degrees Centigrade
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 405.5, ALogP 4.73, HBA 5, HBD 1, PSA 76.71, QED 0.27
Compound (SMILES): CC(/C(=N\OCCCCC(=O)O)c1ccccc1)n1ccnc1
InChIKey: SJAQZNJEJWIJOZ-HTXNQAPBSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: In vitro inhibition of thromboxane-A2 synthase in rat whole blood during clotting at 37 degrees Centigrade
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 315.37, ALogP 3.12, HBA 5, HBD 1, PSA 76.71, QED 0.44
Compound (SMILES): COc1ccccc1C(=O)c1ccc(Nc2ccc(F)cc2F)cc1
InChIKey: SAXDWMMIOQQHIG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of murine His-Mitogen-activated protein kinase p38 alpha phosphorylation.
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 339.34, ALogP 4.95, HBA 3, HBD 1, PSA 38.33, QED 0.67
Compound (SMILES): CCCCc1nc(-c2ccccc2)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: KWTSZSMLCLDCIV-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Evaluation of Angiotensin II antagonistic activity by displacement of [125I]-Sar Ile-AII at the rabbit aorta Angiotensin II receptor, type 1
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 478.56, ALogP 5.49, HBA 6, HBD 2, PSA 109.58, QED 0.29
Compound (SMILES): COc1ccccc1N1CCN(CCCn2nc(-n3ccnc3)ccc2=O)CC1
InChIKey: NAJTXKCCLJQGEQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor by displacing [3H]8-OH-DPAT radioligand in rat cortex membrane
Measurement: Ki = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 394.48, ALogP 1.65, HBA 8, HBD 0, PSA 68.42, QED 0.61
Compound (SMILES): O=c1ccc(-n2ccnc2)nn1CCCN1CCN(c2ccccc2Cl)CC1
InChIKey: JVEYNGGXRXIJIS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor by displacing [3H]8-OH-DPAT radioligand in rat cortex membrane
Measurement: Ki = 617 nM (pChEMBL 6.210000038146973)
Descriptors: MW 398.9, ALogP 2.29, HBA 7, HBD 0, PSA 59.19, QED 0.64
Compound (SMILES): CCCCc1nc(-c2ccccc2)c(C(=O)OCC)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: CAQPCLVGHDITOR-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Evaluation of Angiotensin II antagonistic activity by displacement of [125I]-Sar Ile-AII at the rabbit aorta Angiotensin II receptor, type 1
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 506.61, ALogP 5.96, HBA 7, HBD 1, PSA 98.58, QED 0.23
Compound (SMILES): CCCc1nn(Cc2ccccc2)c(C(=O)OCC)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: DQARLNOUQUUEOQ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Evaluation of Angiotensin II antagonistic activity by displacement of [125I]-Sar Ile-AII at the rabbit aorta Angiotensin II receptor, type 1
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 506.61, ALogP 5.5, HBA 7, HBD 1, PSA 98.58, QED 0.25
Compound (SMILES): CCCc1nn(CC(F)(F)F)c(C(=O)OCC)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: YBEKCCYOXUEEQS-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Evaluation of Angiotensin II antagonistic activity by displacement of [125I]-Sar Ile-AII at the rabbit aorta Angiotensin II receptor, type 1
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 498.51, ALogP 5.01, HBA 7, HBD 1, PSA 98.58, QED 0.33
Compound (SMILES): CCCc1n[nH]c(C(=O)OCC)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: LJOPGHFJTDAFMK-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Evaluation of Angiotensin II antagonistic activity by displacement of [125I]-Sar Ile-AII at the rabbit aorta Angiotensin II receptor, type 1
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 416.49, ALogP 3.98, HBA 6, HBD 2, PSA 109.44, QED 0.42
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)O[C@@](C)(CO)[C@@H]1CC[C@@H](CO)C[C@@H]21
InChIKey: WRLLNWFSIGDIRC-ILDDTBCLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity to Cannabinoid receptor 1 from rat forebrain synaptosomal membranes was measured using [3H]CP-55940 as radioligand
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 404.59, ALogP 5.28, HBA 4, HBD 3, PSA 69.92, QED 0.52
Compound (SMILES): CC1(C)O[C@H]2[C@@H]3OS(=O)(=O)O[C@@H]3CC[C@@]2(COS(N)(=O)=O)O1
InChIKey: MIVONOYHFHTRNM-ODXREFDESA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against carbonic anhydrase II
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 359.38, ALogP -1.08, HBA 9, HBD 1, PSA 140.45, QED 0.67
Compound (SMILES): CC(C)CCN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(c2ccccc2F)c2ccccc21
InChIKey: CYKZHZIOBOPBJQ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type A receptor of rat pancreatic membranes
Measurement: Ki = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 474.54, ALogP 5.07, HBA 3, HBD 2, PSA 81.75, QED 0.49
Compound (SMILES): O=C(O)c1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(CC2CC2)nn1-c1c(Cl)cccc1Cl
InChIKey: ZPAHNDWKHWIOTO-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Evaluation of Angiotensin II antagonistic activity by displacement of [125I]-Sar Ile-AII at the rabbit aorta Angiotensin II receptor, type 1
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 545.43, ALogP 6.27, HBA 6, HBD 2, PSA 109.58, QED 0.24
Compound (SMILES): CCCCc1nn(CC(F)(F)F)c(C(=O)OCC)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: CEWWPRZYORVDDT-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Evaluation of Angiotensin II antagonistic activity by displacement of [125I]-Sar Ile-AII at the rabbit aorta Angiotensin II receptor, type 1
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 512.54, ALogP 5.4, HBA 7, HBD 1, PSA 98.58, QED 0.29
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(CC3COC(=O)N3)cc12
InChIKey: ULSDMUVEXKOYBU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 287.36, ALogP 1.92, HBA 3, HBD 2, PSA 57.36, QED 0.88
Compound (SMILES): O=c1ccc(-n2cnc3ccccc32)nn1CCCCCCN1CCN(c2ccccc2Cl)CC1
InChIKey: QJBKKZFBLFTQSP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor by displacing [3H]8-OH-DPAT radioligand in rat cortex membrane
Measurement: Ki = 617 nM (pChEMBL 6.210000038146973)
Descriptors: MW 491.04, ALogP 4.62, HBA 7, HBD 0, PSA 59.19, QED 0.32
Compound (SMILES): COc1ccccc1N1CCN(CCCCn2nc(-n3cnc4ccccc43)ccc2=O)CC1
InChIKey: ZAINZDRZRMCDJR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor by displacing [3H]8-OH-DPAT radioligand in rat cortex membrane
Measurement: Ki = 315 nM (pChEMBL 6.5)
Descriptors: MW 458.57, ALogP 3.19, HBA 8, HBD 0, PSA 68.42, QED 0.38
Compound (SMILES): O=C(O)c1ccc(COC(COCc2ccccc2)C(O)C(O)C(COCc2ccccc2)OCc2ccc(C(=O)O)cc2)cc1
InChIKey: ILKMSPMPYBCBOV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 630.69, ALogP 4.71, HBA 8, HBD 4, PSA 151.98, QED 0.11
Compound (SMILES): CC(C)CC(C)N1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(c2ccccc2)c2ccccc21
InChIKey: AVGAGBPBTDARPF-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type A receptor of rat pancreatic membranes
Measurement: Ki = 114.82 nM (pChEMBL 6.940000057220459)
Descriptors: MW 470.57, ALogP 5.32, HBA 3, HBD 2, PSA 81.75, QED 0.48
Compound (SMILES): CC(C)(C)CCN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(c2ccccc2)c2ccccc21
InChIKey: XSLMNPNUYGOXDD-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type A receptor of rat pancreatic membranes
Measurement: Ki = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 470.57, ALogP 5.32, HBA 3, HBD 2, PSA 81.75, QED 0.5
Compound (SMILES): COc1ccccc1N1CCN(CCCCCn2nc(-n3cnc4ccccc43)ccc2=O)CC1
InChIKey: NSLWMTLARRKSRX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor by displacing [3H]8-OH-DPAT radioligand in rat cortex membrane
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 472.59, ALogP 3.58, HBA 8, HBD 0, PSA 68.42, QED 0.35
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)O[C@@](C)(CCCO)[C@@H]1CC[C@@H](CO)C[C@@H]21
InChIKey: PHILDZBONNKMNU-UOTIDGTBSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity to Cannabinoid receptor 1 from rat forebrain synaptosomal membranes was measured using [3H]CP-55940 as radioligand
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 432.65, ALogP 6.06, HBA 4, HBD 3, PSA 69.92, QED 0.39
Compound (SMILES): CCN[C@H]1CN(CCCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIKey: HGBPNIMTCLLANK-NSHDSACASA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against carbonic anhydrase II
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 397.54, ALogP 0.48, HBA 7, HBD 2, PSA 118.8, QED 0.62
Compound (SMILES): C/C(=N\OCCCCC(=O)O)C(Cc1ccccc1)n1ccnc1
InChIKey: BCYFFYZXYAKMJO-HMMYKYKNSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: In vitro inhibition of thromboxane-A2 synthase in rat whole blood during clotting at 37 degrees Centigrade
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 329.4, ALogP 3.31, HBA 5, HBD 1, PSA 76.71, QED 0.41
Compound (SMILES): CC(C)(C)CCN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(c2ccccc2F)c2ccccc21
InChIKey: DDYJSCZMAFSYPP-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type A receptor of rat pancreatic membranes
Measurement: Ki = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 488.56, ALogP 5.46, HBA 3, HBD 2, PSA 81.75, QED 0.47
Compound (SMILES): CSc1cccc(NC(=O)NC2C(=O)N(CCC3CCCC3)c3ccccc3N(c3ccccc3F)C2=O)c1
InChIKey: NRARCHIWZOTYGP-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type A receptor of rat pancreatic membranes
Measurement: Ki = 22.39 nM (pChEMBL 7.650000095367432)
Descriptors: MW 546.67, ALogP 6.33, HBA 4, HBD 2, PSA 81.75, QED 0.27
Compound (SMILES): CCCc1nn(Cc2ccccc2)c(C(=O)O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: QDIMWMVMRQIJQN-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Evaluation of Angiotensin II antagonistic activity by displacement of [125I]-Sar Ile-AII at the rabbit aorta Angiotensin II receptor, type 1
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 478.56, ALogP 5.02, HBA 6, HBD 2, PSA 109.58, QED 0.31
Compound (SMILES): CCCCc1n[nH]c(C(=O)OCC)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: AXJIOTBRMMSZEY-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Evaluation of Angiotensin II antagonistic activity by displacement of [125I]-Sar Ile-AII at the rabbit aorta Angiotensin II receptor, type 1
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 430.51, ALogP 4.37, HBA 6, HBD 2, PSA 109.44, QED 0.38
Compound (SMILES): FC(F)(F)c1cc(CN[C@H]2C3CCN(CC3)[C@H]2C(c2ccccc2)c2ccccc2)cc(C(F)(F)F)c1
InChIKey: IJPXQDBNHGVJAQ-SVBPBHIXSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity was measured against the Tachykinin receptor 1 in CHO-expressed hNK1 using [125I]SP.
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 518.55, ALogP 7.11, HBA 2, HBD 1, PSA 15.27, QED 0.35
Compound (SMILES): CCCCN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(c2ccccc2)c2ccccc21
InChIKey: DJEFKQCWHPGNSD-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type A receptor of rat pancreatic membranes
Measurement: Ki = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 442.52, ALogP 4.69, HBA 3, HBD 2, PSA 81.75, QED 0.54
Compound (SMILES): COc1ccccc1N1CCN(CCCCCn2nc(-n3ccnc3)ccc2=O)CC1
InChIKey: DAVIACKCTYBKPV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor by displacing [3H]8-OH-DPAT radioligand in rat cortex membrane
Measurement: Ki = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 422.53, ALogP 2.43, HBA 8, HBD 0, PSA 68.42, QED 0.49
Compound (SMILES): COC(=O)c1ccc(COC(COCc2ccccc2)C(O)C(O)C(COCc2ccccc2)OCc2ccc(C(=O)OC)cc2)cc1
InChIKey: CUWPFUGPFRXLPE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 658.74, ALogP 4.89, HBA 10, HBD 2, PSA 129.98, QED 0.13
Compound (SMILES): N#Cc1ccc(COC(COCc2ccccc2)C(O)C(O)C(COCc2ccccc2)OCc2ccc(C#N)cc2)cc1
InChIKey: OPTZMELVXZCJIX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 592.69, ALogP 5.06, HBA 8, HBD 2, PSA 124.96, QED 0.17
Compound (SMILES): CC(=O)Nc1cccc(NC(=O)NC2C(=O)N(CC34C[C@H]5C[C@@H](C3)C[C@@H](C4)C5)c3ccccc3N(c3ccccc3)C2=O)c1
InChIKey: JATZNFJNGLRAJC-BTUMKIIJSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type A receptor of rat pancreatic membranes
Measurement: Ki = 1513.56 nM (pChEMBL 5.820000171661377)
Descriptors: MW 591.71, ALogP 6.06, HBA 4, HBD 3, PSA 110.85, QED 0.3
Compound (SMILES): CC(O)C(O)Nc1cccc(NC(=O)NC2C(=O)N(CC34C[C@H]5C[C@@H](C3)C[C@@H](C4)C5)c3ccccc3N(c3ccccc3)C2=O)c1
InChIKey: MUKOBXLJRSKVDC-NLABRGIPSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type A receptor of rat pancreatic membranes
Measurement: Ki = 7413.1 nM (pChEMBL 5.130000114440918)
Descriptors: MW 623.75, ALogP 5.22, HBA 6, HBD 5, PSA 134.24, QED 0.17
Compound (SMILES): O=C(O)CN[C@H](CC1CCCCC1)C(=O)N(CC(=O)ONCCC1CCNCC1)C1CCCC1
InChIKey: CNUUKQMOXUBDIR-JOCHJYFZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (IIa)
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 480.65, ALogP 2.21, HBA 7, HBD 4, PSA 120, QED 0.23
Compound (SMILES): CC(C)C(C)CN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(c2ccccc2)c2ccccc21
InChIKey: LTQYWRCVKWBDCV-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type A receptor of rat pancreatic membranes
Measurement: Ki = 123.03 nM (pChEMBL 6.909999847412109)
Descriptors: MW 470.57, ALogP 5.18, HBA 3, HBD 2, PSA 81.75, QED 0.49
Compound (SMILES): Nc1ncnc2c1c(-c1ccccc1)nn2-c1ccccc1
InChIKey: CGWOMXNQGSNOHL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against epidermal growth factor receptor tyrosine kinase.
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 287.33, ALogP 3.06, HBA 5, HBD 1, PSA 69.62, QED 0.61
Compound (SMILES): Nc1nc(N)c2c(Nc3cccc(Cl)c3)[nH]nc2n1
InChIKey: YASYSLUSCVNMAJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against epidermal growth factor receptor tyrosine kinase.
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 275.7, ALogP 1.91, HBA 6, HBD 4, PSA 118.53, QED 0.57
Compound (SMILES): COc1ccccc1N1CCN(CCCn2nc(-n3cnc4ccccc43)ccc2=O)CC1
InChIKey: DYERXTZKMVHGJP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor by displacing [3H]8-OH-DPAT radioligand in rat cortex membrane
Measurement: Ki = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 444.54, ALogP 2.8, HBA 8, HBD 0, PSA 68.42, QED 0.44
Compound (SMILES): O=C(Nc1ccccc1)NC1C(=O)N(CCC2CCCC2)c2ccccc2N(c2ccccc2F)C1=O
InChIKey: LCHUVBRBWHZIGO-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type A receptor of rat pancreatic membranes
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 500.57, ALogP 5.61, HBA 3, HBD 2, PSA 81.75, QED 0.43
Compound (SMILES): C[Si](C)(/C=C/CN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)c1ccccc1
InChIKey: LRRZBFWXMHNNHE-PAEBUHFLSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Tested in vitro for the inhibition constant against rat small intestinal sucrase
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 337.49
Compound (SMILES): CC[N+]1(C/C2=C/CCCCCC2)CCC(NC(=O)C2c3cc(Cl)ccc3Oc3ccc(Cl)cc32)CC1
InChIKey: VQHKDCUXFKNNMT-ODCIPOBUSA-O
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of human CCR1 transfected in CHO cells incubated for 1 hr in presence of 125I-chemokine by radioactivity based assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 528.54, ALogP 7.63, HBA 2, HBD 1, PSA 38.33, QED 0.32
Compound (SMILES): C[C@H](O)[C@H](CN1C2CCC1CC(Cc1ccc(Cl)cc1)C2)NC(=O)Nc1cccc(S(C)(=O)=O)c1
InChIKey: SXSOGNHLWNMVOY-IEJFQWGMSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity was determined towards C-C chemokine receptor type 3 using [125I]-labeled eotaxin as radioligand
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 520.1, ALogP 4.1, HBA 5, HBD 3, PSA 98.74, QED 0.49
Compound (SMILES): C[C@H](CN1C2CCC1CC(Cc1ccc(Cl)cc1)C2)NC(=O)Nc1cccc(S(C)(=O)=O)c1
InChIKey: QDNRONLZDDMDPZ-UINAOQCUSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity was determined towards C-C chemokine receptor type 3 using [125I]-labeled eotaxin as radioligand
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 490.07, ALogP 4.74, HBA 4, HBD 2, PSA 78.51, QED 0.59
Compound (SMILES): N=C(N)NC(=O)CCNC(=O)CN1CCCC[C@H](NS(=O)(=O)Cc2ccccc2)C1=O
InChIKey: RPWCQFSJVMOKQP-HNNXBMFYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (IIa)
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 452.54, ALogP -1, HBA 6, HBD 5, PSA 174.55, QED 0.24
Compound (SMILES): N=C(N)NC(=O)CCNC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC1CCCCC1)NCC(=O)O
InChIKey: NCLVITMPBHXTDG-CABCVRRESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (IIa)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 438.53, ALogP -0.49, HBA 6, HBD 6, PSA 177.71, QED 0.2
Compound (SMILES): Cc1cc(C)cc(C(=O)N2CC[C@H](NCc3ccnc4ccccc34)C[C@H]2[C@H](C)c2ccccc2)c1
InChIKey: KDLUBXVKFJCDHI-JWZRJXMASA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity was measured against the Tachykinin receptor 1 in bovine retina using [3H]SP
Measurement: IC50 = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 477.65, ALogP 6.42, HBA 3, HBD 1, PSA 45.23, QED 0.35
Compound (SMILES): O[C@@H](C[C@@H](COCc1ccccc1)OCc1ccccc1)[C@@H](COCc1ccccc1)OCc1ccccc1
InChIKey: BLIIQEUSAXTXKP-DHWXLLNHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 526.67, ALogP 6.34, HBA 5, HBD 1, PSA 57.15, QED 0.17
Compound (SMILES): NCCc1c[nH]c2ccc(OCC(=O)N3CCN(c4ccc(NC(=O)c5ccccc5)cc4)CC3)cc12
InChIKey: WVHUWFFMJSENNI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to recombinant human 5-hydroxytryptamine 1D receptor alpha
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 497.6, ALogP 3.65, HBA 5, HBD 3, PSA 103.69, QED 0.34
Compound (SMILES): Nc1n[nH]c(CCCNOC(=O)CN(C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)C2CCCC2)n1
InChIKey: VBISDDNVVAKSFD-GOSISDBHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (IIa)
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 493.61, ALogP 1.15, HBA 9, HBD 5, PSA 175.56, QED 0.19
Compound (SMILES): N=C(N)NCCCNOC(=O)CN(C(=O)[C@@H](CC1CCCCC1)NCC(=O)O)C1CCCC1
InChIKey: NIPSXNQXMGOLMF-GOSISDBHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (IIa)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 468.6, ALogP 0.69, HBA 7, HBD 6, PSA 169.87, QED 0.09
Compound (SMILES): NCCCCCNOC(=O)CN(C(=O)[C@@H](CC1CCCCC1)NCC(=O)O)C1CCCC1
InChIKey: RXGKSJAFUYCXPK-HXUWFJFHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (IIa)
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 454.61, ALogP 1.95, HBA 7, HBD 4, PSA 133.99, QED 0.22
Compound (SMILES): OC[C@H]1NC(O)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: BGMYHTUCJVZIRP-GASJEMHNSA-N
Target: Glucoamylase, intracellular sporulation-specific (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P08019
Assay: Inhibition of yeast alpha-D-glucosidase
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 179.17, ALogP -3.65, HBA 6, HBD 6, PSA 113.18, QED 0.25
Compound (SMILES): Clc1cccc(Nc2[nH]cnc3nnc(NCc4ccccc4)c2-3)c1
InChIKey: BEXPELAOVIOQHQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against epidermal growth factor receptor tyrosine kinase.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 350.81, ALogP 4.31, HBA 5, HBD 3, PSA 78.52, QED 0.5
Compound (SMILES): CN(C)c1ccc(Nc2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)cc1
InChIKey: DBMNQXNYFIEZLF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against epidermal growth factor receptor tyrosine kinase.
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 379.86, ALogP 4.56, HBA 6, HBD 3, PSA 81.76, QED 0.47
Compound (SMILES): O=C(Nc1ccc(Br)cc1)NC1C(=O)N(CC23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)c2ccccc2N(c2ccccc2)C1=O
InChIKey: WEJAEIIVFZYFGG-BNQLQADTSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type A receptor of rat pancreatic membranes
Measurement: Ki = 3467.37 nM (pChEMBL 5.460000038146973)
Descriptors: MW 613.56, ALogP 6.87, HBA 3, HBD 2, PSA 81.75, QED 0.31
Compound (SMILES): CCc1ccc(NC(=O)N2CCN(c3ncccc3C(F)(F)F)CC2)cc1
InChIKey: KFHXMNLETQUHST-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Vanilloid receptor subtype 1 antagonist activity based on its ability to block low pH-induced activation of the rat VR1 channel in a HEK293 cell line
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 378.4, ALogP 4.02, HBA 3, HBD 1, PSA 48.47, QED 0.88
Compound (SMILES): CCCCCCCCOC(=O)C1CN(CC)CC=C1c1ccccc1.O=C(O)C(=O)O
InChIKey: NMBIPAUSMWERKN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M1 using membranes from transfected CHO cells
Measurement: IC50 = 77.3 nM (pChEMBL 7.110000133514404)
Descriptors: MW 343.51, ALogP 4.93, HBA 3, HBD 0, PSA 29.54, QED 0.45
Compound (SMILES): Cc1cc(C)cc(C(=O)N[C@H]2CCN(C(=O)c3cc(Cl)cc(Cl)c3)[C@H](Cc3ccccc3)C2)c1
InChIKey: YGJJHXAXGBNADU-IZZNHLLZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity was measured against the Tachykinin receptor 1 in bovine retina using [3H]SP
Measurement: IC50 = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 495.45, ALogP 6.26, HBA 2, HBD 1, PSA 49.41, QED 0.45
Compound (SMILES): Cc1ccc(NC(=O)N2CCN(c3ncccc3C(F)(F)F)CC2)cc1
InChIKey: RUPSYJLMLWRWPS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 364.37, ALogP 3.76, HBA 3, HBD 1, PSA 48.47, QED 0.88
Compound (SMILES): CC(CC1CCCC1)c1cccc2c1NC(=O)C(NC(=O)Nc1ccccc1)C(=O)N2c1ccccc1
InChIKey: QYAYECGAZNDCJC-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type A receptor of rat pancreatic membranes
Measurement: Ki = 77.62 nM (pChEMBL 7.110000133514404)
Descriptors: MW 496.61, ALogP 6.18, HBA 3, HBD 3, PSA 90.54, QED 0.36
Compound (SMILES): Nc1cccc(NC(=O)NC2C(=O)N(CC34C[C@H]5C[C@@H](C3)C[C@@H](C4)C5)c3ccccc3N(c3ccccc3)C2=O)c1
InChIKey: IVHJTYLSZAYNJH-BNQLQADTSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type A receptor of rat pancreatic membranes
Measurement: Ki = 4073.8 nM (pChEMBL 5.389999866485596)
Descriptors: MW 549.68, ALogP 5.69, HBA 4, HBD 3, PSA 107.77, QED 0.28
Compound (SMILES): Cc1nc2c(-c3ccc(F)cc3)c(-c3ccc(S(C)(=O)=O)cc3)nn2c(C)c1C
InChIKey: SUZXNODIMMRFSK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of Prostaglandin G/H synthase 1 in U-937 cells from human histiocytic lymphoma
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.49, ALogP 4.53, HBA 5, HBD 0, PSA 64.33, QED 0.5
Compound (SMILES): Cc1ccc(C(=O)NC(CC2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)C(C)C)cc1
InChIKey: QJHAIHSQKPNUER-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity was determined towards C-C chemokine receptor type 3 using [125I]-labeled eotaxin as radioligand
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 423.56, ALogP 4.96, HBA 4, HBD 1, PSA 75.48, QED 0.48
Compound (SMILES): C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(CC[C@@H](C[C@@H](C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1
InChIKey: MEGVWTLKRYCWEG-OFSOJUDTSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Concentration required to inhibit [125I]-MIP-1 alpha binding to C-C chemokine receptor type 5
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 619.78, ALogP 6.61, HBA 7, HBD 0, PSA 110.06, QED 0.11
Compound (SMILES): C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(CC[C@H](C[C@@H](C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1
InChIKey: MEGVWTLKRYCWEG-POURPWNDSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Concentration required to inhibit [125I]-MIP-1 alpha binding to C-C chemokine receptor type 5
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 619.78, ALogP 6.61, HBA 7, HBD 0, PSA 110.06, QED 0.11
Compound (SMILES): C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(CCC(CCC(=O)c2ccccc2)c2ccccc2)CC1
InChIKey: WRGOVJUBIUQBCN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Concentration required to inhibit [125I]-MIP-1 alpha binding to C-C chemokine receptor type 5
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 569.7, ALogP 7.02, HBA 6, HBD 0, PSA 92.99, QED 0.09
Compound (SMILES): C[Si](C)(C)c1ccc(CN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)cc1
InChIKey: YAEKSAQPMXIOQF-QKPAOTATSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Tested in vitro for the inhibition constant against rat small intestinal sucrase
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 325.48
Compound (SMILES): C[Si](C)(C)c1cccc(CN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)c1
InChIKey: FKYUXJFSVYPRMH-QKPAOTATSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Tested in vitro for the inhibition constant against rat small intestinal sucrase
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 325.48
Compound (SMILES): C[Si](C)(C)CCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: LSSAZCXUMNMRSK-WRWGMCAJSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Tested in vitro for the inhibition constant against rat small intestinal sucrase
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 277.44
Compound (SMILES): C[Si](C)(C)/C=C/CN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: AHYWGPQILWVHMI-RANDFCPBSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Tested in vitro for the inhibition constant against rat small intestinal sucrase
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 275.42
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O)c(Cl)cc1Cl
InChIKey: ZSHHRBYVHTVRFK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escherichia coli in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 270.09, ALogP 1.34, HBA 3, HBD 2, PSA 97.46, QED 0.85
Compound (SMILES): O=C(O)CCCCO/N=C(/Cn1ccnc1)C1CCCCC1
InChIKey: MIINYQJOYVSAKR-SDXDJHTJSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: In vitro inhibition of thromboxane-A2 synthase in rat whole blood during clotting at 37 degrees Centigrade
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 307.39, ALogP 3.09, HBA 5, HBD 1, PSA 76.71, QED 0.43
Compound (SMILES): CCCCCC/C(Cn1ccnc1)=N\OCCCCC(=O)O
InChIKey: OJEWBVIQOKRDGN-OBGWFSINSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: In vitro inhibition of thromboxane-A2 synthase in rat whole blood during clotting at 37 degrees Centigrade
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 309.41, ALogP 3.48, HBA 5, HBD 1, PSA 76.71, QED 0.34
Compound (SMILES): CCOC(=O)CCCCO/N=C(\C1CCCCC1)C(Cc1ccccc1)n1ccnc1
InChIKey: SSQTYYCKNNMROC-IMVLJIQESA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: In vitro inhibition of thromboxane-A2 synthase in rat whole blood during clotting at 37 degrees Centigrade
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 425.57, ALogP 5.35, HBA 6, HBD 0, PSA 65.71, QED 0.2
Compound (SMILES): O=C(O)COCCO/N=C(\c1ccccc1)C(Cc1ccccc1)n1ccnc1
InChIKey: GQHSIAHKOHCABI-ZNTNEXAZSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: In vitro inhibition of thromboxane-A2 synthase in rat whole blood during clotting at 37 degrees Centigrade
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 393.44, ALogP 3.19, HBA 6, HBD 1, PSA 85.94, QED 0.31
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cccc2cnccc12
InChIKey: TXQGQAZDHWLMHQ-ASVWTAOFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against rat brain Opioid receptor mu 1 using [3H]DAMGO radioligand
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 579.7, ALogP 3.78, HBA 6, HBD 4, PSA 137.65, QED 0.24
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cccc2cccnc12
InChIKey: ZBVYRMZLONJXKM-BKHJTQGXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against rat brain Opioid receptor mu 1 using [3H]DAMGO radioligand
Measurement: Ki = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 579.7, ALogP 3.78, HBA 6, HBD 4, PSA 137.65, QED 0.24
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc2ncccc2c1
InChIKey: NFAIUGGVGYAECP-ASVWTAOFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against rat brain Opioid receptor mu 1 using [3H]DAMGO radioligand
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 579.7, ALogP 3.78, HBA 6, HBD 4, PSA 137.65, QED 0.24
Compound (SMILES): N#CCCc1ccc2c(c1)-c1[nH]c3ccc(C(F)(F)F)cc3c1CC(=O)N2
InChIKey: SHBOZSJPVRMXBA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against glycogen synthase kinase-3 beta purified from insect sf9 cells
Measurement: IC50 = 33.04 nM (pChEMBL 7.480000019073486)
Descriptors: MW 369.35, ALogP 4.8, HBA 2, HBD 2, PSA 68.68, QED 0.68
Compound (SMILES): O=C1Cc2c([nH]c3ccc(C(F)(F)F)cc23)-c2cc(CC#CO)ccc2N1
InChIKey: CWTSTTVAPZAIHN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against glycogen synthase kinase-3 beta purified from insect sf9 cells
Measurement: IC50 = 199.99 nM (pChEMBL 6.699999809265137)
Descriptors: MW 370.33, ALogP 4.22, HBA 2, HBD 3, PSA 65.12, QED 0.56
Compound (SMILES): N[C@]1(C(=O)O)[C@H]2[C@@H](C[C@@H]1F)[C@@H]2C(=O)O
InChIKey: DIWVNJFXRKZAGI-FJNNMDBYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGlu2 receptor expressed in CHO cell membranes by GTPgammaS binding assay
Measurement: EC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 203.17, ALogP -0.54, HBA 3, HBD 3, PSA 100.62, QED 0.56
Compound (SMILES): CCCCCCCOC(=O)C1=C(c2ccccc2)CCN(CC)C1.O=C(O)C(=O)O
InChIKey: NNZFGQZAXFFBFY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M1 using membranes from transfected CHO cells
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 329.48, ALogP 4.68, HBA 3, HBD 0, PSA 29.54, QED 0.49
Compound (SMILES): NCc1ccc(-c2ccc(CN)cc2)cc1
InChIKey: RHUSPSRLFVISPM-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity against human IMR 90 fetal lung fibroblast bradykinin receptor B2
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 212.3, ALogP 2.27, HBA 2, HBD 2, PSA 52.04, QED 0.82
Compound (SMILES): CCCC[N+](CCCC)(CCCC)Cc1ccc(-c2ccc(C[N+](CCCC)(CCCC)CCCC)cc2)cc1.[Cl-].[Cl-]
InChIKey: HOSYNMPPKBGZLY-UHFFFAOYSA-L
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity against human IMR 90 fetal lung fibroblast bradykinin receptor B2
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 550.96, ALogP 10.79, HBA 0, HBD 0, PSA 0, QED 0.12
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nn3cccnc3c2-c2ccc(F)cc2)cc1
InChIKey: GEHWHZMVFWHVDK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of Prostaglandin G/H synthase 1 in U-937 cells from human histiocytic lymphoma
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.41, ALogP 3.61, HBA 5, HBD 0, PSA 64.33, QED 0.55
Compound (SMILES): Cc1cnc2c(-c3ccc(F)cc3)c(-c3ccc(S(C)(=O)=O)cc3)nn2c1
InChIKey: ICEKYYLCCSJYQL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of Prostaglandin G/H synthase 1 in U-937 cells from human histiocytic lymphoma
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.43, ALogP 3.91, HBA 5, HBD 0, PSA 64.33, QED 0.54
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)/C=C/C(=O)O
InChIKey: JEBHVXKBUHTWTE-VFPJVFCJSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Compound was tested for binding affinity against Cholecystokinin type B receptor on guinea pig cortex in experiment 1
Measurement: Ki = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 690.75, ALogP 1.03, HBA 7, HBD 7, PSA 241.09, QED 0.09
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
InChIKey: YJPQVTKXGCBSPW-DZUOILHNSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Ability to displace 1 nM [3H]pCCK-8 from Cholecystokinin type A receptor in guinea pig pancreatic membranes
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 692.81, ALogP 2.79, HBA 7, HBD 6, PSA 213.02, QED 0.12
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: RGYLYUZOGHTBRF-BIHRQFPBSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of [3H]pCCK-8 binding to Guinea pig cortex membrane Cholecystokinin type B receptor
Measurement: Ki = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 596.71, ALogP 0.45, HBA 7, HBD 7, PSA 209.5, QED 0.12
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H]1CCCN1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(C)C
InChIKey: OXTKHZWYROMQLU-UUVJJVFOSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Antihypertensive activity against human renin
Measurement: Ki = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 1122.34
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O
InChIKey: RDZJYRCUGADIDN-AXPLDACSSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Antihypertensive activity against human renin
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 1119.29
Compound (SMILES): Cc1ccc(C(=O)NC(CC2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)C(C)C)cc1
InChIKey: DLVIZPKIHPEVAO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity was determined towards C-C chemokine receptor type 3 using [125I]-labeled eotaxin as radioligand
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 447.45, ALogP 6.36, HBA 2, HBD 1, PSA 32.34, QED 0.54
Compound (SMILES): Cc1cn2nc(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccc(F)cc3)c2nc1C
InChIKey: WQJUKRJEMLVPBH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of Prostaglandin G/H synthase 1 in U-937 cells from human histiocytic lymphoma
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.46, ALogP 4.22, HBA 5, HBD 0, PSA 64.33, QED 0.52
Compound (SMILES): Cc1cnc2c(-c3ccc(F)cc3)c(-c3ccc(S(C)(=O)=O)cc3)nn2c1C
InChIKey: WHGZGEFGZXHTST-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of Prostaglandin G/H synthase 1 in U-937 cells from human histiocytic lymphoma
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.46, ALogP 4.22, HBA 5, HBD 0, PSA 64.33, QED 0.52
Compound (SMILES): COc1cc(NC(=O)N[C@H](C)CN2C3CCC2CC(Cc2ccc(Cl)cc2)C3)cc(OC)c1OC
InChIKey: HLDKNBAUHHXAGK-UINAOQCUSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity was determined towards C-C chemokine receptor type 3 using [125I]-labeled eotaxin as radioligand
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 502.06, ALogP 5.36, HBA 5, HBD 2, PSA 72.06, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(N2CCCC2=O)c([N+](=O)[O-])c1
InChIKey: FPCPYSKJIRSWIG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 285.28, ALogP 0.37, HBA 5, HBD 1, PSA 123.61, QED 0.63
Compound (SMILES): O=C(O)C[C@@](O)(C[C@H](O)CCCCCn1c(-c2ccccc2)cc2cc(Cl)ccc21)C(=O)O
InChIKey: OXVMIEMWSAKKMG-NLFFAJNJSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P53396
Assay: Inhibitory activity against human recombinant ATP-Citrate Lyase (ACL) enzyme
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 473.95, ALogP 4.56, HBA 5, HBD 4, PSA 119.99, QED 0.29