lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc2c(c1)c1c(n2/C=C\c2ccccc2)CCN(C)C1
InChIKey: XQDRWCFJBHLWPR-RAXLEYEMSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in CHO cells
Measurement: Ki = 0.2089 nM (pChEMBL 9.680000305175781)
Descriptors: MW 302.42, ALogP 4.57, HBA 2, HBD 0, PSA 8.17, QED 0.67
Compound (SMILES): Cc1ccc2c(c1)C1CN(C)CCC1N2/C=C/c1ccccc1
InChIKey: LBGASCXEDHLYEH-JLHYYAGUSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced increase in intracellular cAMP level by cAMP-LANCE method
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 304.44, ALogP 4.27, HBA 2, HBD 0, PSA 6.48, QED 0.82
Compound (SMILES): Cc1ccc(/C=C\n2c3c(c4cc(C)ccc42)CN(C)CC3)cc1
InChIKey: PGTITFHSGHMHPT-RAXLEYEMSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced increase in intracellular cAMP level by cAMP-LANCE method
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 316.45, ALogP 4.87, HBA 2, HBD 0, PSA 8.17, QED 0.65
Compound (SMILES): COCc1cc(=O)oc2cc(O)ccc12
InChIKey: PRVOZGKAZHXKMM-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of human 17beta-HSD3 expressed in HeLa cells
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 206.2, ALogP 1.64, HBA 4, HBD 1, PSA 59.67, QED 0.76
Compound (SMILES): O=c1cc(Cc2ccccc2)c2ccc(O)cc2o1
InChIKey: SYPKURPHJZDCJI-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of human 17beta-HSD3 expressed in HeLa cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 252.27, ALogP 3.09, HBA 3, HBD 1, PSA 50.44, QED 0.71
Compound (SMILES): Cc1cc2ccc(O)cc2oc1=O
InChIKey: ZLQJVGSVJRBUNL-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of human 17beta-HSD3 expressed in HeLa cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 176.17, ALogP 1.81, HBA 3, HBD 1, PSA 50.44, QED 0.62
Compound (SMILES): CCCc1c(C)c2ccc(O)cc2oc1=O
InChIKey: HKJUWQFMRNKNAF-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of human 17beta-HSD3 expressed in HeLa cells
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 218.25, ALogP 2.76, HBA 3, HBD 1, PSA 50.44, QED 0.79
Compound (SMILES): Cc1c(Cc2ccccc2)c(=O)oc2cc(O)ccc12
InChIKey: IDFOCEQDKOOOER-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: PubChem BioAssay. MLPCN ERAP1 Measured in Biochemical System Using Plate Reader - 7016-01_Inhibitor_Dose_CherryPick_Activity_Set2.   (Class of assay: confirmatory) 
Measurement: AC50 = 12550 nM (pChEMBL 4.900000095367432)
Descriptors: MW 266.3, ALogP 3.4, HBA 3, HBD 1, PSA 50.44, QED 0.72
Compound (SMILES): O=c1oc2cc(O)ccc2c(C(F)(F)F)c1Cc1ccccc1
InChIKey: BBWVBLPWIQCZOJ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of human 17beta-HSD3 expressed in HeLa cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 320.27, ALogP 4.11, HBA 3, HBD 1, PSA 50.44, QED 0.72
Compound (SMILES): CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cccc(Cl)c2F)C1
InChIKey: RGGVWKWVEPJIBC-TYBLODHISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of trypsin-activated human recombinant renin
Measurement: IC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 541.11, ALogP 4.87, HBA 5, HBD 3, PSA 91.93, QED 0.35
Compound (SMILES): CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cc(F)ccc2F)C1
InChIKey: AZZOFJHLRJZQPM-JLRUASKGSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of trypsin-activated human recombinant renin
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 524.65, ALogP 4.36, HBA 5, HBD 3, PSA 91.93, QED 0.37
Compound (SMILES): CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cccc(F)c2F)C1
InChIKey: MISUMYVYIHPYKD-TYBLODHISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of trypsin-activated human recombinant renin
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 524.65, ALogP 4.36, HBA 5, HBD 3, PSA 91.93, QED 0.37
Compound (SMILES): Cc1cc(F)ccc1C1CNCC2CN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(=O)N21
InChIKey: ZAORQCXCRAXLLN-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 475.41, ALogP 5.12, HBA 2, HBD 1, PSA 35.58, QED 0.63
Compound (SMILES): Cc1cc(F)ccc1[C@H]1CNCCN1C(=O)N1CCCC1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: MXMABCVCSRDSMR-BPGUCPLFSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 503.46, ALogP 6.08, HBA 2, HBD 1, PSA 35.58, QED 0.5
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=O)Nc2nc(C)c(C(F)(F)F)s2)sc1CCO
InChIKey: ZKVIJKYNMDZJOU-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of FBPase in human liver
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 429.47, ALogP 2.89, HBA 7, HBD 3, PSA 108.39, QED 0.68
Compound (SMILES): COc1ccc(Cl)c2sc(NC(=O)NS(=O)(=O)c3cc(C)c(CCO)s3)nc12
InChIKey: LPRLYQWKGUIHQN-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of FBPase in human liver
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 461.97, ALogP 3.37, HBA 8, HBD 3, PSA 117.62, QED 0.52
Compound (SMILES): Cc1cccc(S(=O)(=O)NC(N)=O)c1
InChIKey: TYMBLCCPQXGEHE-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of FBPase in human liver
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 214.25, ALogP 0.35, HBA 3, HBD 2, PSA 89.26, QED 0.74
Compound (SMILES): COS(=O)(=O)NC(=O)CCCCCCNC(=O)NS(C)(=O)=O
InChIKey: CWBIPAGOYCZWNP-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of FBPase in human liver
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 359.43, ALogP -0.8, HBA 7, HBD 3, PSA 147.74, QED 0.43
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCC(n2cccc2)CC1
InChIKey: VWASPBPUXCRHTH-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 353.34, ALogP 4.26, HBA 3, HBD 1, PSA 46.5, QED 0.9
Compound (SMILES): NC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)[nH]c(C(=O)c2c(F)cccc2F)c1N
InChIKey: HNWZKSBXLQWJOE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 433.41, ALogP 4.66, HBA 4, HBD 3, PSA 111.2, QED 0.38
Compound (SMILES): FC(F)(F)C1Nc2ccccc2-c2ncnc3[nH]cc1c23
InChIKey: GXNBRSMJMYHDAO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by radiometric assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 290.25, ALogP 3.65, HBA 3, HBD 2, PSA 53.6, QED 0.66
Compound (SMILES): c1ccc(COCC2Nc3ccccc3-c3ncnc4[nH]cc2c34)cc1
InChIKey: KZEDBHGMDQYYNT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by radiometric assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 342.4, ALogP 4.31, HBA 4, HBD 2, PSA 62.83, QED 0.58
Compound (SMILES): c1ccc(C2Nc3ccccc3-c3ncnc4[nH]cc2c34)cc1
InChIKey: NGSGFCQHFWSVGJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by radiometric assay
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 298.35, ALogP 4.14, HBA 3, HBD 2, PSA 53.6, QED 0.56
Compound (SMILES): Fc1cccc(C2Nc3ccccc3-c3ncnc4[nH]cc2c34)c1
InChIKey: HEMDFSGBBQGHGS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by radiometric assay
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 316.34, ALogP 4.28, HBA 3, HBD 2, PSA 53.6, QED 0.55
Compound (SMILES): Oc1ccc(C2Nc3ccccc3-c3ncnc4[nH]cc2c34)c(F)c1
InChIKey: IROWCEJAOYOCFJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by radiometric assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 332.34, ALogP 3.98, HBA 4, HBD 3, PSA 73.83, QED 0.49
Compound (SMILES): Cc1ccc2c(c1)c1c(n2/C=C\c2ccc(F)cc2)CCN(C)C1
InChIKey: SLKYZAGABKKIDN-XFXZXTDPSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced increase in intracellular cAMP level by cAMP-LANCE method
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 320.41, ALogP 4.7, HBA 2, HBD 0, PSA 8.17, QED 0.66
Compound (SMILES): Cc1ccc2c(c1)c1c(n2/C=C\c2ccc(C(F)(F)F)cc2)CCN(C)C1
InChIKey: LZUIBAORLZILET-XFXZXTDPSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced increase in intracellular cAMP level by cAMP-LANCE method
Measurement: IC50 = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 370.42, ALogP 5.58, HBA 2, HBD 0, PSA 8.17, QED 0.57
Compound (SMILES): COc1ccc(/C=C\n2c3c(c4cc(C)ccc42)CN(C)CC3)cc1
InChIKey: MFSKUIKDMBDVCX-RAXLEYEMSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced increase in intracellular cAMP level by cAMP-LANCE method
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 332.45, ALogP 4.57, HBA 3, HBD 0, PSA 17.4, QED 0.7
Compound (SMILES): CN1CCc2c(c3cc(F)ccc3n2/C=C\c2ccccc2)C1
InChIKey: BGBNMDBTYCCSBL-XFXZXTDPSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced increase in intracellular cAMP level by cAMP-LANCE method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 306.38, ALogP 4.4, HBA 2, HBD 0, PSA 8.17, QED 0.68
Compound (SMILES): CN1CCC2C(C1)c1cc(F)ccc1N2/C=C/c1ccccc1
InChIKey: YAXXEHSATLOCBK-FMIVXFBMSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced increase in intracellular cAMP level by cAMP-LANCE method
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 308.4, ALogP 4.1, HBA 2, HBD 0, PSA 6.48, QED 0.82
Compound (SMILES): Cc1c(F)c(=O)oc2cc(O)ccc12
InChIKey: CIYZSGNYEIUQSB-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of human 17beta-HSD3 expressed in HeLa cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 194.16, ALogP 1.95, HBA 3, HBD 1, PSA 50.44, QED 0.65
Compound (SMILES): Cc1c(Cl)c(=O)oc2cc(O)ccc12
InChIKey: ODZHLDRQCZXQFQ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of human 17beta-HSD3 expressed in HeLa cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 210.62, ALogP 2.46, HBA 3, HBD 1, PSA 50.44, QED 0.68
Compound (SMILES): Cc1c(C#N)c(=O)oc2cc(O)ccc12
InChIKey: GLGBPOSQDAZSIZ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of human 17beta-HSD3 expressed in HeLa cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 201.18, ALogP 1.68, HBA 4, HBD 1, PSA 74.23, QED 0.66
Compound (SMILES): O=c1cc(CCc2ccccc2)c2ccc(O)cc2o1
InChIKey: XMRMCCMKLZJSID-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of human 17beta-HSD3 expressed in HeLa cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 266.3, ALogP 3.28, HBA 3, HBD 1, PSA 50.44, QED 0.74
Compound (SMILES): O=c1cc(COc2ccccc2)c2ccc(O)cc2o1
InChIKey: HVOZTDBNEGPTLN-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of human 17beta-HSD3 expressed in HeLa cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 268.27, ALogP 3.08, HBA 4, HBD 1, PSA 59.67, QED 0.74
Compound (SMILES): O=c1cc(CSc2ccccc2)c2ccc(O)cc2o1
InChIKey: ARIWKXMOXGLFME-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of human 17beta-HSD3 expressed in HeLa cells
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 284.34, ALogP 3.79, HBA 4, HBD 1, PSA 50.44, QED 0.59
Compound (SMILES): O=c1cc(CNc2ccccc2)c2ccc(O)cc2o1
InChIKey: JQQOLBOMYUAMDZ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of human 17beta-HSD3 expressed in HeLa cells
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 267.28, ALogP 3.11, HBA 4, HBD 2, PSA 62.47, QED 0.72
Compound (SMILES): N#CCc1c(C(=O)Nc2ccc(F)cc2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: UQTAUKFNHKTXIB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human recombinant CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP-55940-stimulated GTPgammaS binding
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 465.32, ALogP 6.3, HBA 4, HBD 1, PSA 70.71, QED 0.38
Compound (SMILES): N#CCc1c(C(=O)Nc2cccnc2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: UWWUCNACYZFKJB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human recombinant CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP-55940-stimulated GTPgammaS binding
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 448.31, ALogP 5.56, HBA 5, HBD 1, PSA 83.6, QED 0.43
Compound (SMILES): N#CCc1c(C(=O)Nc2ccc(C(F)(F)F)nc2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: SKZVTNBNJGVZRH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human recombinant CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP-55940-stimulated GTPgammaS binding
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 516.31, ALogP 6.58, HBA 5, HBD 1, PSA 83.6, QED 0.33
Compound (SMILES): CCNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cccc(F)c2)C1
InChIKey: QQQBTMKFQZSGIO-AFESJLNVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of trypsin-activated human recombinant renin
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 520.69, ALogP 4.61, HBA 5, HBD 3, PSA 91.93, QED 0.35
Compound (SMILES): CCNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cccc(Cl)c2)C1
InChIKey: SSLDDKUPAOUXLL-AFESJLNVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of trypsin-activated human recombinant renin
Measurement: IC50 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 537.15, ALogP 5.12, HBA 5, HBD 3, PSA 91.93, QED 0.32
Compound (SMILES): COC(=O)NCCO[C@@H](c1cccc(F)c1)[C@@H]1CCCN(C(=O)N[C@H](CN)CC2CCCCC2)C1
InChIKey: PZCYFIHOVJAVDW-NHTMILBNSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of trypsin-activated human recombinant renin
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 492.64, ALogP 3.96, HBA 5, HBD 3, PSA 105.92, QED 0.43
Compound (SMILES): COc1ccc(Cn2cc(C(=O)O)c(=O)c3ccccc32)cc1
InChIKey: BZBBTGCKPRSPGF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Potentiation of muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 845 nM (pChEMBL 6.070000171661377)
Descriptors: MW 309.32, ALogP 2.76, HBA 4, HBD 1, PSA 68.53, QED 0.8
Compound (SMILES): O=C(O)c1cn(Cc2ccc(-c3ccccc3)cc2)c2c(F)cccc2c1=O
InChIKey: YGNSZDGRZNVFSX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation activity at muscarinic M1 receptor
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 373.38, ALogP 4.55, HBA 3, HBD 1, PSA 59.3, QED 0.57
Compound (SMILES): Cc1cc(F)ccc1[C@H]1CNCCN1C(=O)N1CCC=CC1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: QVYPWFFWLVUYKN-FOIFJWKZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 515.47, ALogP 6.24, HBA 2, HBD 1, PSA 35.58, QED 0.38
Compound (SMILES): Cc1cc(F)ccc1[C@H]1CNCCN1C(=O)N1CCCCC1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ZXVNENVDUDZJOX-FOIFJWKZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 517.49, ALogP 6.47, HBA 2, HBD 1, PSA 35.58, QED 0.46
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCCCC1
InChIKey: OQTHPYIGRUJMPJ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Displacement of rhodamine-labeled probe from human soluble epoxide hydrolase by fluorescence polarization assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 288.27, ALogP 3.6, HBA 2, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCC(CO)CC1
InChIKey: WMXZPZXEFIAEKM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Displacement of rhodamine-labeled probe from human soluble epoxide hydrolase by fluorescence polarization assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 318.3, ALogP 2.82, HBA 3, HBD 2, PSA 61.8, QED 0.9
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCCC(CO)C1
InChIKey: YWHMOMBPOAVXKZ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Displacement of rhodamine-labeled probe from human soluble epoxide hydrolase by fluorescence polarization assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 318.3, ALogP 2.82, HBA 3, HBD 2, PSA 61.8, QED 0.9
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCCCC1CO
InChIKey: PDPWHKICPYZGBX-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Displacement of rhodamine-labeled probe from human soluble epoxide hydrolase by fluorescence polarization assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 318.3, ALogP 2.96, HBA 3, HBD 2, PSA 61.8, QED 0.9
Compound (SMILES): CC1CCN(C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIKey: VWSNUVXDGXLXME-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Displacement of rhodamine-labeled probe from human soluble epoxide hydrolase by fluorescence polarization assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 302.3, ALogP 3.85, HBA 2, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): CC1CCCN(C(=O)Nc2ccc(OC(F)(F)F)cc2)C1
InChIKey: DKVGPDYQSGNOEX-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Displacement of rhodamine-labeled probe from human soluble epoxide hydrolase by fluorescence polarization assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 302.3, ALogP 3.85, HBA 2, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): Oc1ccc(C2Nc3ccccc3-c3ncnc4[nH]cc2c34)cc1F
InChIKey: OSIJBHLNHYZDAT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by radiometric assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 332.34, ALogP 3.98, HBA 4, HBD 3, PSA 73.83, QED 0.49
Compound (SMILES): Oc1ccc(C2=Nc3ccccc3-c3ncnc4[nH]cc2c34)c(Cl)c1
InChIKey: NXGKHHZHGCQDFN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by radiometric assay
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 346.78, ALogP 4.47, HBA 4, HBD 2, PSA 74.16, QED 0.47
Compound (SMILES): OCCCCC1=Nc2ccccc2-c2ncnc3[nH]cc1c23
InChIKey: SEQCRYAAIRFBEP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by radiometric assay
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 292.34, ALogP 3.22, HBA 4, HBD 2, PSA 74.16, QED 0.72
Compound (SMILES): O=C1c2ccccc2C2c3c[nH]c4nccc(c34)-c3ccccc3N12
InChIKey: LMIQLMZHFGIRCS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by radiometric assay
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 323.36, ALogP 4.29, HBA 2, HBD 1, PSA 48.99, QED 0.52
Compound (SMILES): COc1cc(OC)c2c(c1)C(=O)N1c3ccccc3-c3ccnc4[nH]cc(c34)C21
InChIKey: RMVYEGBVPLJPRH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by radiometric assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 383.41, ALogP 4.31, HBA 4, HBD 1, PSA 67.45, QED 0.56
Compound (SMILES): Cc1ccc(/C=C\n2c3c(c4cc(F)ccc42)CN(C)CC3)cc1
InChIKey: RHQAHTWVOWJAQS-XFXZXTDPSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced increase in intracellular cAMP level by cAMP-LANCE method
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 320.41, ALogP 4.7, HBA 2, HBD 0, PSA 8.17, QED 0.66
Compound (SMILES): CN1CCc2c(c3cc(F)ccc3n2/C=C\c2ccc(F)cc2)C1
InChIKey: XXLOLGBZLDQPQO-FLIBITNWSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced increase in intracellular cAMP level by cAMP-LANCE method
Measurement: IC50 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 324.37, ALogP 4.54, HBA 2, HBD 0, PSA 8.17, QED 0.67
Compound (SMILES): CN1CCc2c(c3cc(F)ccc3n2/C=C\c2ccc(C(F)(F)F)cc2)C1
InChIKey: QAPNIPNUULKTRP-FLIBITNWSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced increase in intracellular cAMP level by cAMP-LANCE method
Measurement: IC50 = 5580 nM (pChEMBL 5.25)
Descriptors: MW 374.38, ALogP 5.42, HBA 2, HBD 0, PSA 8.17, QED 0.54
Compound (SMILES): COc1ccc(/C=C\n2c3c(c4cc(F)ccc42)CN(C)CC3)cc1
InChIKey: KUBYGLRWOGNROT-XFXZXTDPSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced increase in intracellular cAMP level by cAMP-LANCE method
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 336.41, ALogP 4.4, HBA 3, HBD 0, PSA 17.4, QED 0.71
Compound (SMILES): C/C(=C/c1ccccc1)n1c2c(c3cc(C)ccc31)CN(C)CC2
InChIKey: YYCFTXPUNWBOGP-VKAVYKQESA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced increase in intracellular cAMP level by cAMP-LANCE method
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 316.45, ALogP 4.96, HBA 2, HBD 0, PSA 8.17, QED 0.65
Compound (SMILES): CN(C)C1=Nc2ccccc2C(CC(=O)NCc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)N1c1ccccc1
InChIKey: QTRSZPGOWFRCSK-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of human T-type calcium channel alpha1G in HEK293 cells
Measurement: IC50 = 429.54 nM (pChEMBL 6.369999885559082)
Descriptors: MW 571.68, ALogP 5.44, HBA 6, HBD 2, PSA 94.11, QED 0.29
Compound (SMILES): CCN1C(N2CCCCC2)=Nc2ccccc2C1CC(=O)NCc1ccc([N+](=O)[O-])cc1
InChIKey: YAOXFFYENABBKR-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of human T-type calcium channel alpha1G in HEK293 cells
Measurement: IC50 = 868.96 nM (pChEMBL 6.059999942779541)
Descriptors: MW 435.53, ALogP 4.15, HBA 6, HBD 1, PSA 91.08, QED 0.54
Compound (SMILES): CN(Cc1cc(=O)oc2cc(O)ccc12)c1ccccc1
InChIKey: UBBDGLRLAMXHQK-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of human 17beta-HSD3 expressed in HeLa cells
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 281.31, ALogP 3.14, HBA 4, HBD 1, PSA 53.68, QED 0.75
Compound (SMILES): O=c1cc(CSc2ccccn2)c2ccc(O)cc2o1
InChIKey: RMJSMMHQMLUNDP-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of human 17beta-HSD3 expressed in HeLa cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 285.32, ALogP 3.19, HBA 5, HBD 1, PSA 63.33, QED 0.59
Compound (SMILES): O=c1cc(CSc2ccncc2)c2ccc(O)cc2o1
InChIKey: WXKWBGSRTPEBKC-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of human 17beta-HSD3 expressed in HeLa cells
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 285.32, ALogP 3.19, HBA 5, HBD 1, PSA 63.33, QED 0.59
Compound (SMILES): O=c1cc(CSc2ncccn2)c2ccc(O)cc2o1
InChIKey: BKYLFHDEGDMIAO-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of human 17beta-HSD3 expressed in HeLa cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 286.31, ALogP 2.58, HBA 6, HBD 1, PSA 76.22, QED 0.45
Compound (SMILES): O=c1cc(CSc2cccs2)c2ccc(O)cc2o1
InChIKey: AOZYWJFWTHDWKZ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of human 17beta-HSD3 expressed in HeLa cells
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 290.37, ALogP 3.85, HBA 5, HBD 1, PSA 50.44, QED 0.59
Compound (SMILES): O=c1cc(CSc2nncs2)c2ccc(O)cc2o1
InChIKey: RPGXEUPVDMCBEA-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of human 17beta-HSD3 expressed in HeLa cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 292.34, ALogP 2.64, HBA 7, HBD 1, PSA 76.22, QED 0.59
Compound (SMILES): O=c1cc(CSc2nccs2)c2ccc(O)cc2o1
InChIKey: JZNBXIJUZHMHBS-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of human 17beta-HSD3 expressed in HeLa cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 291.35, ALogP 3.25, HBA 6, HBD 1, PSA 63.33, QED 0.59
Compound (SMILES): N#CCc1c(C(=O)Nc2cccnc2Cl)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: ARDOVZGGFDHOFM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human recombinant CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP-55940-stimulated GTPgammaS binding
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 482.76, ALogP 6.21, HBA 5, HBD 1, PSA 83.6, QED 0.34
Compound (SMILES): N#CCc1c(C(=O)Nc2cnc3ccccc3c2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: UPGMTVZTKSVXPE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human recombinant CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP-55940-stimulated GTPgammaS binding
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 498.37, ALogP 6.71, HBA 5, HBD 1, PSA 83.6, QED 0.29
Compound (SMILES): N#CCc1ccc(NC(=O)c2nn(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2CC#N)cc1
InChIKey: OIBLBSLQCWRDNX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human recombinant CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP-55940-stimulated GTPgammaS binding
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 486.36, ALogP 6.23, HBA 5, HBD 1, PSA 94.5, QED 0.35
Compound (SMILES): N#CCc1c(C(=O)NCCc2ccccc2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: BBPBHNONKSWGRH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human recombinant CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP-55940-stimulated GTPgammaS binding
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 475.38, ALogP 5.88, HBA 4, HBD 1, PSA 70.71, QED 0.36
Compound (SMILES): COC(=O)NCCO[C@@H](c1cccc(Cl)c1)[C@@H]1CCCN(C(=O)N[C@H](CN)CC2CCCCC2)C1
InChIKey: UDBBEGCXNKSBEV-NHTMILBNSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of trypsin-activated human recombinant renin
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 509.09, ALogP 4.47, HBA 5, HBD 3, PSA 105.92, QED 0.4
Compound (SMILES): CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2ccccc2)C1
InChIKey: KMSVWMVTLQDFRV-DSITVLBTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of trypsin-activated human recombinant renin
Measurement: IC50 = 1.17 nM (pChEMBL 8.930000305175781)
Descriptors: MW 488.67, ALogP 4.08, HBA 5, HBD 3, PSA 91.93, QED 0.41
Compound (SMILES): CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cccc(C)c2)C1
InChIKey: YRGVHLWOKUTLHV-ZNZIZOMTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of trypsin-activated human recombinant renin
Measurement: IC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 502.7, ALogP 4.39, HBA 5, HBD 3, PSA 91.93, QED 0.39
Compound (SMILES): Cc1cc(F)ccc1[C@H]1CNCCN1C(=O)N1CCCNC1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: NUPNDTJATGHILB-VQCQRNETSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 518.48, ALogP 5.23, HBA 3, HBD 2, PSA 47.61, QED 0.54
Compound (SMILES): Cc1cc(F)ccc1[C@H]1CNCCN1C(=O)N(C)C1(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIKey: ZACBWFRYQAOOQO-HXUWFJFHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 503.46, ALogP 5.86, HBA 2, HBD 1, PSA 35.58, QED 0.53
Compound (SMILES): CC1CCCCN1C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIKey: KXMGDMFVJISKQE-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Displacement of rhodamine-labeled probe from human soluble epoxide hydrolase by fluorescence polarization assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 302.3, ALogP 3.99, HBA 2, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): O=C(O)C1CCN(C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIKey: KVIDCUAEIISDLG-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Displacement of rhodamine-labeled probe from human soluble epoxide hydrolase by fluorescence polarization assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 332.28, ALogP 2.91, HBA 3, HBD 2, PSA 78.87, QED 0.89
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: YNIZTNVSFKXADK-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Displacement of rhodamine-labeled probe from human soluble epoxide hydrolase by fluorescence polarization assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 371.4, ALogP 4.07, HBA 3, HBD 1, PSA 44.81, QED 0.87
Compound (SMILES): O=C(NCc1ccccc1)N1CCCC(CO)C1
InChIKey: PQUKYIWZZKYYHR-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Displacement of rhodamine-labeled probe from human soluble epoxide hydrolase by fluorescence polarization assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 248.33, ALogP 1.6, HBA 2, HBD 2, PSA 52.57, QED 0.85
Compound (SMILES): Cc1ccccc1CNC(=O)N1CCCC(CO)C1
InChIKey: YKMWXDBFMXNBFL-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Displacement of rhodamine-labeled probe from human soluble epoxide hydrolase by fluorescence polarization assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 262.35, ALogP 1.91, HBA 2, HBD 2, PSA 52.57, QED 0.87
Compound (SMILES): Cc1cccc(CNC(=O)N2CCCC(CO)C2)c1
InChIKey: CBUKTABUHKSETQ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Displacement of rhodamine-labeled probe from human soluble epoxide hydrolase by fluorescence polarization assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 262.35, ALogP 1.91, HBA 2, HBD 2, PSA 52.57, QED 0.87
Compound (SMILES): Cc1ccc(CNC(=O)N2CCCC(CO)C2)cc1
InChIKey: RHQKAIYODJNYAA-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Displacement of rhodamine-labeled probe from human soluble epoxide hydrolase by fluorescence polarization assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 262.35, ALogP 1.91, HBA 2, HBD 2, PSA 52.57, QED 0.87
Compound (SMILES): c1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccccc2)cc1
InChIKey: ABVXSGQSIQXNHD-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule agonists of the kappa opioid receptor via a luminescent beta-arrestin assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2500]
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 358.47, ALogP 4.68, HBA 5, HBD 0, PSA 43.6, QED 0.47
Compound (SMILES): O=C1c2ccccc2C2c3c[nH]c4ncnc(c34)-c3ccccc3N12
InChIKey: VZPSNTAJTYQORF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by radiometric assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 324.34, ALogP 3.69, HBA 3, HBD 1, PSA 61.88, QED 0.54
Compound (SMILES): COC(=O)C1(c2ccc([N+](=O)[O-])cc2)Nc2ccccc2-c2ccnc3[nH]cc1c23
InChIKey: YRKCZRGFAVTARH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by radiometric assay
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 400.39, ALogP 3.98, HBA 6, HBD 2, PSA 110.15, QED 0.31
Compound (SMILES): COC(=O)C1(c2ccc(O)c(F)c2)Nc2ccccc2-c2ccnc3[nH]cc1c23
InChIKey: ZDQKAUDPHOXRPZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by radiometric assay
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 389.39, ALogP 3.92, HBA 5, HBD 3, PSA 87.24, QED 0.45
Compound (SMILES): COC(=O)C1(c2ccc(O)cc2)Nc2ccccc2-c2ccnc3[nH]cc1c23
InChIKey: MREYIJBXTKVWBW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by radiometric assay
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 371.4, ALogP 3.78, HBA 5, HBD 3, PSA 87.24, QED 0.47
Compound (SMILES): CCOC(=O)C1(c2ccc(O)cc2)Nc2ccccc2-c2ncnc3[nH]cc1c23
InChIKey: OFXSAXAQVKKCEQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by radiometric assay
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 386.41, ALogP 3.56, HBA 6, HBD 3, PSA 100.13, QED 0.47
Compound (SMILES): C/C(=C/c1ccccc1)n1c2c(c3cc(F)ccc31)CN(C)CC2
InChIKey: XBZFUHHTTGWLDL-QINSGFPZSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced increase in intracellular cAMP level by cAMP-LANCE method
Measurement: IC50 = 3720 nM (pChEMBL 5.429999828338623)
Descriptors: MW 320.41, ALogP 4.79, HBA 2, HBD 0, PSA 8.17, QED 0.66
Compound (SMILES): Cc1ccc2c(c1)c1c(n2CCc2ccccc2)CCN(C)C1
InChIKey: IBUHDDLETPJVGP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in CHO cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 304.44, ALogP 4.18, HBA 2, HBD 0, PSA 8.17, QED 0.7
Compound (SMILES): Cc1ccc(CCn2c3c(c4cc(C)ccc42)CN(C)CC3)cc1
InChIKey: KRPHBUMURAALTO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human recombinant 5HT2C receptor expressed in CHO-K1 cells
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 318.46, ALogP 4.49, HBA 2, HBD 0, PSA 8.17, QED 0.69
Compound (SMILES): Cc1ccc2c(c1)c1c(n2CCc2ccc(F)cc2)CCN(C)C1
InChIKey: ITLPFSDCSSQVPC-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor in human SK-N-SH cells assessed as histamine-induced maximum intracellular calcium spike at phase 1 treated 10 to 15 seconds before histamine challenge
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 322.43, ALogP 4.32, HBA 2, HBD 0, PSA 8.17, QED 0.7
Compound (SMILES): Cc1ccc2c(c1)c1c(n2CCc2ccc(C(F)(F)F)cc2)CCN(C)C1
InChIKey: FCDNLGMRDAOTCR-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor in human SK-N-SH cells assessed as histamine-induced maximum intracellular calcium spike at phase 1 treated 10 to 15 seconds before histamine challenge
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 372.43, ALogP 5.2, HBA 2, HBD 0, PSA 8.17, QED 0.61
Compound (SMILES): CCN1C(N(C)C)=Nc2ccccc2C1CC(=O)NCc1ccc([N+](=O)[O-])cc1
InChIKey: PGVFYNBHHLZSPV-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of human T-type calcium channel alpha1G in HEK293 cells
Measurement: IC50 = 2167.7 nM (pChEMBL 5.659999847412109)
Descriptors: MW 395.46, ALogP 3.23, HBA 6, HBD 1, PSA 91.08, QED 0.6
Compound (SMILES): O=c1cc(CSC2NCCS2)c2ccc(O)cc2o1
InChIKey: QJXSPUJTRHIPSX-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of human 17beta-HSD3 expressed in HeLa cells
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 295.39, ALogP 2.35, HBA 6, HBD 2, PSA 62.47, QED 0.85
Compound (SMILES): Cn1ccnc1SCc1cc(=O)oc2cc(O)ccc12
InChIKey: KRXYZKXFKOLZDV-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of human 17beta-HSD3 expressed in HeLa cells
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 288.33, ALogP 2.52, HBA 6, HBD 1, PSA 68.26, QED 0.59
Compound (SMILES): O=c1cc(CSc2ccc([N+](=O)[O-])cn2)c2ccc(O)cc2o1
InChIKey: WXTZSMYDLAAWPT-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of human 17beta-HSD3 expressed in HeLa cells
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 330.32, ALogP 3.09, HBA 7, HBD 1, PSA 106.47, QED 0.34
Compound (SMILES): O=c1cc(CSc2ccc(C(F)(F)F)cn2)c2ccc(O)cc2o1
InChIKey: KDDVEIOCTGVRGY-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of human 17beta-HSD3 expressed in HeLa cells
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 353.32, ALogP 4.2, HBA 5, HBD 1, PSA 63.33, QED 0.56
Compound (SMILES): Cc1cccc(SCc2cc(=O)oc3cc(O)ccc23)n1
InChIKey: DCLGJKYZQBEHEE-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of human 17beta-HSD3 expressed in HeLa cells
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 299.35, ALogP 3.49, HBA 5, HBD 1, PSA 63.33, QED 0.59
Compound (SMILES): Cc1cccc(CCc2cc(=O)oc3cc(O)ccc23)n1
InChIKey: LDCRVNBWINORDP-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of human 17beta-HSD3 expressed in HeLa cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 281.31, ALogP 2.99, HBA 4, HBD 1, PSA 63.33, QED 0.75
Compound (SMILES): Cc1cc(CNC(=O)c2nn(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2CC#N)no1
InChIKey: XXWLQWYWNHMXLF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human recombinant CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP-55940-stimulated GTPgammaS binding
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 466.33, ALogP 5.14, HBA 6, HBD 1, PSA 96.74, QED 0.42
Compound (SMILES): N#CCc1c(C(=O)NC2CCc3ccccc32)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: OZZVGHKEPQBHOZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human recombinant CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP-55940-stimulated GTPgammaS binding
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 487.39, ALogP 6.33, HBA 4, HBD 1, PSA 70.71, QED 0.36
Compound (SMILES): N#CCc1c(C(=O)N[C@@H]2c3ccccc3C[C@@H]2O)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: DJNKCVXTFMFDJK-BJKOFHAPSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human recombinant CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP-55940-stimulated GTPgammaS binding
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 503.39, ALogP 5.3, HBA 5, HBD 2, PSA 90.94, QED 0.39
Compound (SMILES): N#CCc1c(C(=O)N[C@H]2c3ccccc3C[C@H]2O)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: DJNKCVXTFMFDJK-RPWUZVMVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human recombinant CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP-55940-stimulated GTPgammaS binding
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 503.39, ALogP 5.3, HBA 5, HBD 2, PSA 90.94, QED 0.39
Compound (SMILES): CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cccc(F)c2)C1
InChIKey: XAAODCDZXIITSC-VJTSUQJLSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of trypsin-activated human recombinant renin
Measurement: IC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 506.66, ALogP 4.22, HBA 5, HBD 3, PSA 91.93, QED 0.39
Compound (SMILES): CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cccc(Cl)c2)C1
InChIKey: JQRFWBUMHAMLAJ-VJTSUQJLSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of trypsin-activated human recombinant renin
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 523.12, ALogP 4.73, HBA 5, HBD 3, PSA 91.93, QED 0.37
Compound (SMILES): CCOC(=O)NCCC[C@@](O)(c1cccc(Cl)c1)[C@@H]1CCCN(C(=O)N[C@H](CNC)CC2CCCCC2)C1
InChIKey: JZUJHAROVBBJDH-DOBADDLBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of trypsin-activated human recombinant renin
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 551.17, ALogP 5.03, HBA 5, HBD 4, PSA 102.93, QED 0.27
Compound (SMILES): CC(NC(=O)N1CCCC(CO)C1)c1ccccc1
InChIKey: SMBJLCBYIOYLFN-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Displacement of rhodamine-labeled probe from human soluble epoxide hydrolase by fluorescence polarization assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 262.35, ALogP 2.16, HBA 2, HBD 2, PSA 52.57, QED 0.88
Compound (SMILES): O=C(NCc1ccc(Cl)cc1Cl)N1CCCC(CO)C1
InChIKey: JQHJFQCYKHLGJD-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Displacement of rhodamine-labeled probe from human soluble epoxide hydrolase by fluorescence polarization assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 317.22, ALogP 2.91, HBA 2, HBD 2, PSA 52.57, QED 0.9
Compound (SMILES): O=C(NCc1ccc(Cl)c(Cl)c1)N1CCCC(CO)C1
InChIKey: HBSKTCUDSOFHRE-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Displacement of rhodamine-labeled probe from human soluble epoxide hydrolase by fluorescence polarization assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 317.22, ALogP 2.91, HBA 2, HBD 2, PSA 52.57, QED 0.9
Compound (SMILES): O=C(N/C=C/c1ccc(Cl)cc1Cl)N1CCCC(CO)C1
InChIKey: IQAZQZVFNRAJBQ-AATRIKPKSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Displacement of rhodamine-labeled probe from human soluble epoxide hydrolase by fluorescence polarization assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 329.23, ALogP 3.38, HBA 2, HBD 2, PSA 52.57, QED 0.89
Compound (SMILES): O=C(O)C1CCN(C(=O)NCc2ccc(Cl)cc2Cl)CC1
InChIKey: YYEDYEHCUJGPOP-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Displacement of rhodamine-labeled probe from human soluble epoxide hydrolase by fluorescence polarization assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 331.2, ALogP 3, HBA 2, HBD 2, PSA 69.64, QED 0.89
Compound (SMILES): NC(=O)C1CCN(C(=O)NCc2ccc(Cl)cc2Cl)CC1
InChIKey: UUCMRBUYLOLCHH-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Displacement of rhodamine-labeled probe from human soluble epoxide hydrolase by fluorescence polarization assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 330.22, ALogP 2.4, HBA 2, HBD 2, PSA 75.43, QED 0.89