lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CC2(CCNCC2)C(=O)N3)sc2ccccc12
InChIKey: BCUUMFKWBFDFPE-BQYQJAHWSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus FabI
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 460.6, ALogP 4.14, HBA 5, HBD 2, PSA 74.33, QED 0.57
Compound (SMILES): Fc1cc2c(cn1)C1(CCN(Cc3ccc(Oc4ccc(F)c(F)c4)cc3)CC1)OC2
InChIKey: JFJGUHDHENWREH-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1R expressed in CHO cells
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 426.44, ALogP 5.31, HBA 4, HBD 0, PSA 34.59, QED 0.53
Compound (SMILES): O/N=C(\c1ccc(CN2CCC3(CC2)OCc2cc(F)ncc23)cc1)c1ccc(F)c(F)c1
InChIKey: CFUPTNNNCZABDF-BGABXYSRSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1R expressed in CHO cells
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 453.46, ALogP 4.75, HBA 5, HBD 1, PSA 57.95, QED 0.27
Compound (SMILES): CCO/N=C(/c1ccc(F)c(F)c1)c1ccc(CN2CCC3(CC2)OCc2cn(C)c(=O)cc23)cn1
InChIKey: FPPIDMVDDSIXTQ-ZXPTYKNPSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1R expressed in CHO cells
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 494.54, ALogP 3.87, HBA 7, HBD 0, PSA 68.95, QED 0.38
Compound (SMILES): O=C(NC1(c2cccc(F)c2)CCC1)[C@@H]1CCC[C@H]1c1cc(-c2ccccc2)on1
InChIKey: HFWKJIUMEDQVSC-NHCUHLMSSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 channel expressed in HEK293 cells by FRET assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 404.49, ALogP 5.56, HBA 3, HBD 1, PSA 55.13, QED 0.61
Compound (SMILES): O=C(NC1(c2ccccc2)CCC1)[C@@H]1CCC[C@H]1c1cc(-c2ccccc2C(F)(F)F)on1
InChIKey: FHXVHKDZTCOJMN-RTBURBONSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 channel expressed in HEK293 cells by FRET assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 454.49, ALogP 6.44, HBA 3, HBD 1, PSA 55.13, QED 0.48
Compound (SMILES): O=C(NC1(c2ccccc2)CCC1)[C@@H]1CCC[C@H]1c1cc(-c2ccc(C(F)(F)F)cc2O)on1
InChIKey: LMNNZFWEDIVYTD-RTBURBONSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 channel expressed in HEK293 cells by FRET assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 470.49, ALogP 6.15, HBA 4, HBD 2, PSA 75.36, QED 0.47
Compound (SMILES): CN(Cc1cc2ccccc2n1C)C(=O)/C=C/c1cnc2c(c1)CNCC(=O)N2
InChIKey: AADOHFJTSDFAAF-BQYQJAHWSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Escherichia coli FabI
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 389.46, ALogP 2.29, HBA 5, HBD 2, PSA 79.26, QED 0.67
Compound (SMILES): Fc1cc2c(cn1)C1(CCN(Cc3ccc(Nc4ccc(F)c(F)c4)cc3)CC1)OC2
InChIKey: KTRMFSXYMXPKHJ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1R expressed in CHO cells
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 425.45, ALogP 5.26, HBA 4, HBD 1, PSA 37.39, QED 0.58
Compound (SMILES): O=C(NC1(c2ccc(F)cc2)CCC1)[C@@H]1CCC[C@H]1c1cc(-c2ccccc2)on1
InChIKey: HGIVCUULSZIRIL-NHCUHLMSSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 channel expressed in HEK293 cells by FRET assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 404.49, ALogP 5.56, HBA 3, HBD 1, PSA 55.13, QED 0.61
Compound (SMILES): Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)NCCC(=O)N3)sc2ccc(F)cc12
InChIKey: SBKBOJWLKBSMKT-ZZXKWVIFSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Escherichia coli FabI
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 424.5, ALogP 4.17, HBA 5, HBD 2, PSA 74.33, QED 0.62
Compound (SMILES): CN(Cc1cc2ccccc2n1C)C(=O)/C=C/c1cnc2c(c1)NCCC(=O)N2
InChIKey: XVCRSAAJAJMUPG-BQYQJAHWSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Escherichia coli FabI
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 389.46, ALogP 3, HBA 5, HBD 2, PSA 79.26, QED 0.67
Compound (SMILES): O=C(NC1(c2ccccc2)CCC1)[C@@H]1CCC[C@H]1c1cc(-c2cccc(OC(F)(F)F)c2)on1
InChIKey: POICSPQBSYINHU-NHCUHLMSSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 channel expressed in HEK293 cells by FRET assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 470.49, ALogP 6.32, HBA 4, HBD 1, PSA 64.36, QED 0.46
Compound (SMILES): Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)NCCC(=O)N3)[nH]c2ccccc12
InChIKey: OAPGLPXMENNUKA-BQYQJAHWSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Escherichia coli FabI
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 389.46, ALogP 3.3, HBA 4, HBD 3, PSA 90.12, QED 0.6
Compound (SMILES): CCCOc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CC2(CCNCC2)C(=O)N3)cccc1OC
InChIKey: UMFVRUNCRUOHJN-CMDGGOBGSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus FabI
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 478.59, ALogP 3.42, HBA 6, HBD 2, PSA 92.79, QED 0.57
Compound (SMILES): CN(c1ccc(CN2CCC3(CC2)OCc2cc(F)ncc23)cc1)c1ccc(F)c(F)c1
InChIKey: IYEJAIHDFCXVRY-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1R expressed in CHO cells
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 439.48, ALogP 5.29, HBA 4, HBD 0, PSA 28.6, QED 0.52
Compound (SMILES): CC(NC(=O)[C@@H]1CCC[C@H]1c1cc(-c2ccccc2)on1)c1ccccc1
InChIKey: FKLXGULHDQPQHY-ODFWGIBRSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 channel expressed in HEK293 cells by FRET assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 360.46, ALogP 5.1, HBA 3, HBD 1, PSA 55.13, QED 0.69
Compound (SMILES): CC(C)(NC(=O)[C@@H]1CCC[C@H]1c1cc(-c2ccccc2)on1)c1ccccc1
InChIKey: XUDXDGGENLXMSC-WOJBJXKFSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 channel expressed in HEK293 cells by FRET assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 374.48, ALogP 5.28, HBA 3, HBD 1, PSA 55.13, QED 0.66
Compound (SMILES): O=C(NC1(c2cccc(C(F)(F)F)c2)CCC1)[C@@H]1CCC[C@H]1c1cc(-c2ccccc2)on1
InChIKey: KODQRHISLIACRF-NHCUHLMSSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 channel expressed in HEK293 cells by FRET assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 454.49, ALogP 6.44, HBA 3, HBD 1, PSA 55.13, QED 0.48
Compound (SMILES): COc1ccccc1-c1cc([C@@H]2CCC[C@H]2C(=O)NC2(c3ccccc3)CCC2)no1
InChIKey: YWUPKJPELYEIFA-WOJBJXKFSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 channel expressed in HEK293 cells by FRET assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 416.52, ALogP 5.43, HBA 4, HBD 1, PSA 64.36, QED 0.58
Compound (SMILES): COc1cccc(-c2cc([C@@H]3CCC[C@H]3C(=O)NC3(c4ccccc4)CCC3)no2)c1
InChIKey: GDJDQBQHVCUXKE-FGZHOGPDSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 channel expressed in HEK293 cells by FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 416.52, ALogP 5.43, HBA 4, HBD 1, PSA 64.36, QED 0.58
Compound (SMILES): Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CNCC(=O)N3)oc2ccccc12
InChIKey: PMPHCPMHLIKMJW-BQYQJAHWSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Escherichia coli FabI
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 390.44, ALogP 2.85, HBA 5, HBD 2, PSA 87.47, QED 0.67
Compound (SMILES): Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CC2(CCN(C)CC2)C(=O)N3)oc2ccccc12
InChIKey: ZIXSCOJWKIXXJL-CMDGGOBGSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus FabI
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 458.56, ALogP 4.01, HBA 5, HBD 1, PSA 78.68, QED 0.6
Compound (SMILES): CO/N=C(/c1ccc(CN2CCC3(CC2)OCc2cc(F)ncc23)cc1)c1ccc(F)c(F)c1
InChIKey: GOKWVWMOVLFRQZ-GDWJVWIDSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1R expressed in CHO cells
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 467.49, ALogP 4.92, HBA 5, HBD 0, PSA 46.95, QED 0.3
Compound (SMILES): O=C(NC1(c2ccccc2)CC1)[C@@H]1CCC[C@H]1c1cc(-c2ccccc2)on1
InChIKey: BTADUAVKUSTEPV-WOJBJXKFSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 channel expressed in HEK293 cells by FRET assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 372.47, ALogP 5.03, HBA 3, HBD 1, PSA 55.13, QED 0.68
Compound (SMILES): O=C(NC1(c2ccccc2)CC(O)C1)[C@@H]1CCC[C@H]1c1cc(-c2ccccc2)on1
InChIKey: QUFYXGTYVGQRNB-IYZJKTGWSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 channel expressed in HEK293 cells by FRET assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 402.49, ALogP 4.39, HBA 4, HBD 2, PSA 75.36, QED 0.66
Compound (SMILES): Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CN(CCN2CCOCC2)C(=O)N3)sc2ccccc12
InChIKey: LWQRVEMDGXOEIR-BQYQJAHWSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus FabI
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 505.64, ALogP 3.96, HBA 6, HBD 1, PSA 78.01, QED 0.49
Compound (SMILES): CCO/N=C(/c1ccc(CN2CCC3(CC2)OCc2cc(F)ncc23)cc1)c1ccc(F)c(F)c1
InChIKey: CTNRLCXTSKIWEA-FSRJSHLRSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1R expressed in CHO cells
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 481.52, ALogP 5.31, HBA 5, HBD 0, PSA 46.95, QED 0.27
Compound (SMILES): COc1ccc(-c2cc([C@@H]3CCC[C@H]3C(=O)NC3(c4ccccc4)CCC3)no2)cc1
InChIKey: OEJVMYDTIYPUBG-FGZHOGPDSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 channel expressed in HEK293 cells by FRET assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 416.52, ALogP 5.43, HBA 4, HBD 1, PSA 64.36, QED 0.58
Compound (SMILES): OC(c1ccc(CN2CCC3(CC2)OCc2cc(F)ncc23)cc1)c1ccc(F)c(F)c1
InChIKey: HTPPRDGEOSXUGA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1R expressed in CHO cells
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 440.46, ALogP 4.6, HBA 4, HBD 1, PSA 45.59, QED 0.6
Compound (SMILES): CCO/N=C(/c1ccc(F)c(F)c1)c1ccc(CN2CCC3(CC2)OCc2cc(F)ncc23)cn1
InChIKey: RAVKUBUGSJSXIV-MKCFTUBBSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1R expressed in CHO cells
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 482.51, ALogP 4.7, HBA 6, HBD 0, PSA 59.84, QED 0.29
Compound (SMILES): Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)NCCC(=O)N3)oc2ccccc12
InChIKey: AETHKMIMGKCKGE-BQYQJAHWSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Escherichia coli FabI
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 390.44, ALogP 3.56, HBA 5, HBD 2, PSA 87.47, QED 0.67
Compound (SMILES): Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)NCCCN3)sc2ccccc12
InChIKey: BVZVUDIBWKNPHW-CMDGGOBGSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Escherichia coli FabI
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 392.53, ALogP 4.5, HBA 5, HBD 2, PSA 57.26, QED 0.64
Compound (SMILES): Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)NCCCN3)oc2ccccc12
InChIKey: XSKYUXOMNYYVBJ-CMDGGOBGSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Escherichia coli FabI
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 376.46, ALogP 4.04, HBA 5, HBD 2, PSA 70.4, QED 0.67
Compound (SMILES): COC1CC(NC(=O)[C@@H]2CCC[C@H]2c2cc(-c3ccccc3)on2)(c2ccccc2)C1
InChIKey: GPJAFLZEAIHOLH-OLJONYEBSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 channel expressed in HEK293 cells by FRET assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 416.52, ALogP 5.05, HBA 4, HBD 1, PSA 64.36, QED 0.61
Compound (SMILES): O=C(NC1(c2ccccc2)CCC1)[C@@H]1CCC[C@H]1c1cc(-c2cccc(O)c2)on1
InChIKey: LKGXQEPWUQBIDS-NHCUHLMSSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 channel expressed in HEK293 cells by FRET assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 402.49, ALogP 5.13, HBA 4, HBD 2, PSA 75.36, QED 0.62
Compound (SMILES): Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CNCCN3)sc2ccccc12
InChIKey: AOAGGABOGHMZSL-BQYQJAHWSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Escherichia coli FabI
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 392.53, ALogP 3.79, HBA 5, HBD 2, PSA 57.26, QED 0.66
Compound (SMILES): Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CNCCN3)oc2ccccc12
InChIKey: DVROUVDGEKDRTL-BQYQJAHWSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Escherichia coli FabI
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 376.46, ALogP 3.32, HBA 5, HBD 2, PSA 70.4, QED 0.68
Compound (SMILES): CCC1(C(=O)Nc2cc(CN3CCOCC3)c(C)cn2)CCCC1
InChIKey: CKHBCJGIALZZLQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55960 from human cloned CB1 receptor after 120 mins by scintillation spectroscopy
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 331.46, ALogP 3.13, HBA 4, HBD 1, PSA 54.46, QED 0.9
Compound (SMILES): CCC1(C(=O)Nc2cc(CN3CCOCC3)c(C)cn2)CCCCC1
InChIKey: LRRYERULOJFUIK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55960 from human cloned CB2 receptor after 60 mins by scintillation spectroscopy
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 345.49, ALogP 3.52, HBA 4, HBD 1, PSA 54.46, QED 0.89
Compound (SMILES): CS(=O)(=O)N(Cc1ccc2ccccc2c1)[C@H]1CCNC1
InChIKey: MOEMPBAHOJKXBG-INIZCTEOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at human serotonin transporter expressed in HEK293 cells after 5 mins by scintillation counting
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 304.42, ALogP 1.96, HBA 3, HBD 1, PSA 49.41, QED 0.94
Compound (SMILES): CC(=O)N(Cc1ccc2ccccc2c1)C1CCNCC1
InChIKey: RQQIFQXOKVSJMS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at human serotonin transporter expressed in HEK293 cells after 5 mins by scintillation counting
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 282.39, ALogP 2.94, HBA 2, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): COc1cccc(Oc2ccc(-c3ccc(C(C)NC(C)=O)cc3)cc2)c1
InChIKey: ATCUKGSBKCZRMS-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC 2 expressed in baculovirus expression system by FAS-coupled assay
Measurement: IC50 = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 361.44, ALogP 5.35, HBA 3, HBD 1, PSA 47.56, QED 0.64
Compound (SMILES): CCCOc1ccc(Oc2ccc(-c3ccc(C(C)NC(=O)COC)cc3)cc2)cc1
InChIKey: YUZRPXRHVKPVGK-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC 1 expressed in baculovirus expression system by FAS-coupled assay
Measurement: IC50 = 753 nM (pChEMBL 6.119999885559082)
Descriptors: MW 419.52, ALogP 5.76, HBA 4, HBD 1, PSA 56.79, QED 0.45
Compound (SMILES): CCCOc1ccc(Oc2ccc(-c3ccc(C(C)NC(=O)C(C)O)cc3)cc2)cc1
InChIKey: LONHCXUKBQXAMV-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC 1 expressed in baculovirus expression system by FAS-coupled assay
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 419.52, ALogP 5.49, HBA 4, HBD 2, PSA 67.79, QED 0.48
Compound (SMILES): CCCOc1ccc(Oc2ccc(-c3ccc(C(C)NC(=O)CCC)cc3)cn2)cc1
InChIKey: OADMFFJPIQCVGY-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC 1 expressed in baculovirus expression system by FAS-coupled assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 418.54, ALogP 6.31, HBA 4, HBD 1, PSA 60.45, QED 0.42
Compound (SMILES): Cc1c[nH]c2c(Nc3cccc(Cl)c3)ncc(C(=O)N3CCOCC3)c12
InChIKey: SFQQUBOFNDDLMP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant cannabinoid CB1 receptor expressed in MMY23 Saccharomyces cerevisiae assessed as degradation of FDGlu to fluorescein after 24 hrs by spectrofluorimetry
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 370.84, ALogP 3.74, HBA 4, HBD 2, PSA 70.25, QED 0.74
Compound (SMILES): Cc1c[nH]c2c(Nc3cccc(Br)c3)ncc(C(=O)N3CCOCC3)c12
InChIKey: AWYWQMUBSMTLTR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant cannabinoid CB1 receptor expressed in MMY23 Saccharomyces cerevisiae assessed as degradation of FDGlu to fluorescein after 24 hrs by spectrofluorimetry
Measurement: EC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 415.29, ALogP 3.85, HBA 4, HBD 2, PSA 70.25, QED 0.68
Compound (SMILES): CCC(=O)N(Cc1ccc2ccccc2c1)C1CCNCC1
InChIKey: INDDCTQFCFNYFA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at human serotonin transporter expressed in HEK293 cells after 5 mins by scintillation counting
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 296.41, ALogP 3.33, HBA 2, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): c1cnc(N(Cc2ccc3ccccc3c2)C2CCNCC2)nc1
InChIKey: GSCMKUDZZALNHS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at human serotonin transporter expressed in HEK293 cells after 5 mins by scintillation counting
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 318.42, ALogP 3.39, HBA 4, HBD 1, PSA 41.05, QED 0.8
Compound (SMILES): CC(=O)N(Cc1ccc2ccccc2c1)[C@@H]1CCNC1
InChIKey: DWBBFNBXAKCWFH-QGZVFWFLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at human serotonin transporter expressed in HEK293 cells after 5 mins by scintillation counting
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 268.36, ALogP 2.55, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): CCOc1cccc(Oc2ccc(-c3ccc(C(C)NC(C)=O)cc3)cc2)c1
InChIKey: CAHLYYFONSQKDL-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC 2 expressed in baculovirus expression system by FAS-coupled assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 375.47, ALogP 5.74, HBA 3, HBD 1, PSA 47.56, QED 0.57
Compound (SMILES): CCCOc1cccc(Oc2ccc(-c3ccc(C(C)NC(C)=O)cc3)cc2)c1
InChIKey: QRXPINIRDJNWFK-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC 1 expressed in baculovirus expression system by FAS-coupled assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 389.5, ALogP 6.13, HBA 3, HBD 1, PSA 47.56, QED 0.5
Compound (SMILES): CCCOc1ccc(Oc2ccc(-c3ccc(C(C)NC(=O)C4CC4)cc3)cc2)cc1
InChIKey: AYGWGWNIOWPSLC-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC 1 expressed in baculovirus expression system by FAS-coupled assay
Measurement: IC50 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 415.53, ALogP 6.52, HBA 3, HBD 1, PSA 47.56, QED 0.43
Compound (SMILES): COc1ccc2c(c1)OCC/C=C/CCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]3OCC[C@H]31)S2(=O)=O
InChIKey: ZQJBDIZBNGQJDT-JZAADHNPSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 630.76, ALogP 3.65, HBA 9, HBD 2, PSA 132.86, QED 0.42
Compound (SMILES): COc1cc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCOCC3)n2)cc(OC)c1O
InChIKey: HCWWYPWTIRRCKC-HYARGMPZSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR kinase in human HeLa cells by ELISA
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 443.51, ALogP 1.87, HBA 11, HBD 2, PSA 117.46, QED 0.48
Compound (SMILES): Cc1cnc(NC(=O)C2(C)CCCCC2C)cc1CN1CCOCC1
InChIKey: XIFPDGUTQDJQGY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55960 from human cloned CB1 receptor after 120 mins by scintillation spectroscopy
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 345.49, ALogP 3.38, HBA 4, HBD 1, PSA 54.46, QED 0.91
Compound (SMILES): O=C(c1ccc2ccccc2c1)N(C1CCCC1)[C@@H]1CCNC1
InChIKey: OSHSXYCWEWJREH-LJQANCHMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at human serotonin transporter expressed in HEK293 cells after 5 mins by scintillation counting
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 308.43, ALogP 3.59, HBA 2, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): CC(C)CN(C(=O)c1ccc2ccccc2c1)[C@@H]1CCNC1
InChIKey: CEUJKSVEPJAVKD-GOSISDBHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at human serotonin transporter expressed in HEK293 cells after 5 mins by scintillation counting
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 296.41, ALogP 3.3, HBA 2, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): CCCOc1ccc(Oc2ccc(-c3ccc(C(C)NC(=O)C4CC4)cc3)cn2)cc1
InChIKey: JTYONEGOKGKLSZ-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC 1 expressed in baculovirus expression system by FAS-coupled assay
Measurement: IC50 = 319 nM (pChEMBL 6.5)
Descriptors: MW 416.52, ALogP 5.92, HBA 4, HBD 1, PSA 60.45, QED 0.47
Compound (SMILES): CCCCC(=O)NC(C)c1ccc(-c2ccc(Oc3ccc(OCCC)cc3)nc2)cc1
InChIKey: ZOBIVUMMPIBCGH-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC 1 expressed in baculovirus expression system by FAS-coupled assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 432.56, ALogP 6.7, HBA 4, HBD 1, PSA 60.45, QED 0.37
Compound (SMILES): Cc1c[nH]c2c(NC3CCOCC3)ncc(C(=O)N3CCOCC3)c12
InChIKey: PLRZTNAXMSYISJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant cannabinoid CB1 receptor expressed in MMY23 Saccharomyces cerevisiae assessed as degradation of FDGlu to fluorescein after 24 hrs by spectrofluorimetry
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 344.42, ALogP 1.93, HBA 5, HBD 2, PSA 79.48, QED 0.89
Compound (SMILES): CCC(CC)Nc1ncc(C(=O)N2CCOCC2)c2c(C)c[nH]c12
InChIKey: HXMNQTSLKJZKIT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant cannabinoid CB1 receptor expressed in MMY23 Saccharomyces cerevisiae assessed as degradation of FDGlu to fluorescein after 24 hrs by spectrofluorimetry
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 330.43, ALogP 2.94, HBA 4, HBD 2, PSA 70.25, QED 0.88
Compound (SMILES): COc1cc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc(OC)c1O
InChIKey: NUOZXQZTJBLQNW-HZHRSRAPSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR kinase in human HeLa cells by ELISA
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 441.54, ALogP 3.02, HBA 10, HBD 2, PSA 108.23, QED 0.49
Compound (SMILES): Oc1cccc(-c2ccc(-c3cc(N4CCOCC4)nc(N4CCOCC4)n3)o2)c1
InChIKey: IXIVRLBSURAIDT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR kinase in human HeLa cells by ELISA
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 408.46, ALogP 2.78, HBA 8, HBD 1, PSA 84.09, QED 0.71
Compound (SMILES): OCc1ccc(-c2ccc(-c3cc(N4CCOCC4)nc(N4CCOCC4)n3)o2)cc1
InChIKey: NZRNXBWRAOQQBN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR kinase in human HeLa cells by ELISA
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 422.49, ALogP 2.57, HBA 8, HBD 1, PSA 84.09, QED 0.67
Compound (SMILES): CC(C)CN(C(=O)c1ccc2ccccc2c1)[C@H]1CCNC1
InChIKey: CEUJKSVEPJAVKD-SFHVURJKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at human serotonin transporter expressed in HEK293 cells after 5 mins by scintillation counting
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 296.41, ALogP 3.3, HBA 2, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): CN(C(=O)c1ccc(Cl)c(Cl)c1)[C@@H]1CCNC1
InChIKey: YHNAHEPHKZYDTN-SECBINFHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at human serotonin transporter expressed in HEK293 cells after 5 mins by scintillation counting
Measurement: IC50 > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 273.16, ALogP 2.43, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): CCC(=O)N(Cc1ccc2ccccc2c1)[C@@H]1CCNC1
InChIKey: RCMGBZYHSPTETA-QGZVFWFLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at human serotonin transporter expressed in HEK293 cells after 5 mins by scintillation counting
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 282.39, ALogP 2.94, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): CCCc1ccc(Oc2ccc(-c3ccc(C(C)NC(C)=O)cc3)cc2)cc1
InChIKey: XLOCOAMWTNHUNQ-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC 2 expressed in baculovirus expression system by FAS-coupled assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 373.5, ALogP 6.3, HBA 2, HBD 1, PSA 38.33, QED 0.53
Compound (SMILES): CCCOc1cccc(Oc2ccc(-c3ccc(C(C)NC(=O)c4cn[nH]c4)cc3)cc2)c1
InChIKey: INITZJYAMOMMSL-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC 1 expressed in baculovirus expression system by FAS-coupled assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 441.53, ALogP 6.15, HBA 4, HBD 2, PSA 76.24, QED 0.33
Compound (SMILES): CCCOc1ccc(Oc2ccc(-c3ccc(C(C)NC(=O)OCC)cc3)cc2)cc1
InChIKey: YCYHYYKMSYCYJJ-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC 1 expressed in baculovirus expression system by FAS-coupled assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 419.52, ALogP 6.74, HBA 4, HBD 1, PSA 56.79, QED 0.42
Compound (SMILES): CCCOc1ccc(Oc2ccc(-c3ccc(C(C)NC(=O)COC)cc3)cn2)cc1
InChIKey: GIFITHLBBCNHQQ-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC 1 expressed in baculovirus expression system by FAS-coupled assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 420.51, ALogP 5.15, HBA 5, HBD 1, PSA 69.68, QED 0.49
Compound (SMILES): CCCOc1ccc(Oc2ccc(-c3ccc(C(C)NC(=O)c4cn[nH]c4)cc3)cn2)cc1
InChIKey: DEACLVSHQUYFSZ-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC 1 expressed in baculovirus expression system by FAS-coupled assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 442.52, ALogP 5.54, HBA 5, HBD 2, PSA 89.13, QED 0.36
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: BZWCJGOYMPDERD-QFIPXVFZSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPC5
Assay: Agonist activity at GPR34 (unknown origin) transfected in HEK293A cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 509.62, ALogP 5.73, HBA 7, HBD 3, PSA 145.38, QED 0.08
Compound (SMILES): COc1ccccc1Nc1ncc(C(=O)N2CCOCC2)c2c(C)c[nH]c12
InChIKey: XWJUTMNFVDNIKV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant cannabinoid CB1 receptor expressed in MMY23 Saccharomyces cerevisiae assessed as degradation of FDGlu to fluorescein after 24 hrs by spectrofluorimetry
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.42, ALogP 3.1, HBA 5, HBD 2, PSA 79.48, QED 0.74
Compound (SMILES): COc1cc(/C=N/Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)cc(OC)c1O
InChIKey: HCEZVBRDIYKRGI-HYARGMPZSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR kinase in human HeLa cells by ELISA
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 444.49, ALogP 1.32, HBA 11, HBD 2, PSA 113.8, QED 0.48
Compound (SMILES): OCc1cccc(-c2ccc(-c3cc(N4CCOCC4)nc(N4CCOCC4)n3)o2)c1
InChIKey: BXRMHHSERKBUGT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR kinase in human HeLa cells by ELISA
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 422.49, ALogP 2.57, HBA 8, HBD 1, PSA 84.09, QED 0.67
Compound (SMILES): c1cc(-c2ccc(-c3cc(N4CCOCC4)nc(N4CCOCC4)n3)o2)ccn1
InChIKey: AGMONRAPNWWEIA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR kinase in human HeLa cells by ELISA
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 393.45, ALogP 2.47, HBA 8, HBD 0, PSA 76.75, QED 0.67
Compound (SMILES): Cc1c(C(=O)N(C)[C@@H]2CCNC2)ccc(Cl)c1Cl
InChIKey: ALLVIFFNCLDETM-SECBINFHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at human serotonin transporter expressed in HEK293 cells after 5 mins by scintillation counting
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 287.19, ALogP 2.74, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): CC(=O)NC(C)c1ccc(-c2ccc(Oc3ccc(Cc4ccccc4)cc3)cc2)cc1
InChIKey: YGYXUPPPDWDIKF-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC 2 expressed in baculovirus expression system by FAS-coupled assay
Measurement: IC50 = 945 nM (pChEMBL 6.03000020980835)
Descriptors: MW 421.54, ALogP 6.93, HBA 2, HBD 1, PSA 38.33, QED 0.35
Compound (SMILES): Cc1c[nH]c2c(Nc3cccc(Cl)c3)ncc(C(=O)NCC3CCOCC3)c12
InChIKey: CTYHIWSJNUVLGR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant cannabinoid CB1 receptor expressed in MMY23 Saccharomyces cerevisiae assessed as degradation of FDGlu to fluorescein after 24 hrs by spectrofluorimetry
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 398.89, ALogP 4.42, HBA 4, HBD 3, PSA 79.04, QED 0.59
Compound (SMILES): Cc1c[nH]c2c(Nc3cccc(Cl)c3)ncc(C(=O)NC3CCOCC3)c12
InChIKey: BWGPOUWREKOMMQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant cannabinoid CB1 receptor expressed in MMY23 Saccharomyces cerevisiae assessed as degradation of FDGlu to fluorescein after 24 hrs by spectrofluorimetry
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 384.87, ALogP 4.18, HBA 4, HBD 3, PSA 79.04, QED 0.63
Compound (SMILES): CCN1CCN(c2cccc3c2CN([C@H](CCCNC(=O)c2cccs2)c2ccc(OC)c(OC)c2)C3=O)CC1
InChIKey: DVCVBMAAHFGXPO-RUZDIDTESA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Antagonist activity at rat urotensin 2 receptor expressed in CHOK1 cells assessed as inhibition of urotensin 2-induced intracellular calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 562.74, ALogP 4.81, HBA 7, HBD 1, PSA 74.35, QED 0.34
Compound (SMILES): COC(=O)C1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21
InChIKey: JNWDNAASYHRXMG-UHFFFAOYSA-N
Target: Triosephosphate isomerase, glycosomal (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P52270
Assay: Inhibition of Trypanosoma cruzi recombinant triosephosphate isomerase after 2 hrs
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 306.23, ALogP 0.75, HBA 8, HBD 3, PSA 134.27, QED 0.52
Compound (SMILES): CCOC(=O)C1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21
InChIKey: JSEPSLOCPQODTM-UHFFFAOYSA-N
Target: Triosephosphate isomerase, glycosomal (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P52270
Assay: Inhibition of Trypanosoma cruzi recombinant triosephosphate isomerase after 2 hrs
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 320.25, ALogP 1.14, HBA 8, HBD 3, PSA 134.27, QED 0.55
Compound (SMILES): CC(=O)NC(C)c1ccc(-c2ccc(Oc3ccc(OC(C)C)cc3)cc2C)cc1
InChIKey: TZCPNCKHYGHIPU-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC 1 expressed in baculovirus expression system by FAS-coupled assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 403.52, ALogP 6.44, HBA 3, HBD 1, PSA 47.56, QED 0.49
Compound (SMILES): CCCOc1ccc(Oc2ccc(-c3ccc(C(C)NC(=O)OCC)cc3)cn2)cc1
InChIKey: MUOOVYXKSHJVBJ-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC 1 expressed in baculovirus expression system by FAS-coupled assay
Measurement: IC50 = 8150 nM (pChEMBL 5.090000152587891)
Descriptors: MW 420.51, ALogP 6.14, HBA 5, HBD 1, PSA 69.68, QED 0.45
Compound (SMILES): CCCOc1ccc(Oc2ccc(-c3ccc([C@H](C)NC(C)=O)cc3)cn2)cc1
InChIKey: LXMIRMYOAUVODD-KRWDZBQOSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC 2 expressed in baculovirus expression system by FAS-coupled assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 390.48, ALogP 5.53, HBA 4, HBD 1, PSA 60.45, QED 0.55
Compound (SMILES): CCN1CCN(c2cccc3c2CN([C@H](CCCNCc2cccs2)c2ccc(OC)c(OC)c2)C3=O)CC1
InChIKey: NMPBLSGROAKOMM-HHHXNRCGSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Antagonist activity at rat urotensin 2 receptor expressed in CHOK1 cells assessed as inhibition of urotensin 2-induced intracellular calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 548.75, ALogP 5.17, HBA 7, HBD 1, PSA 57.28, QED 0.32
Compound (SMILES): CCN1CCN(c2cccc3c2CN([C@H](CCCN(C)S(=O)(=O)c2cccs2)c2ccc(OC)c(OC)c2)C3=O)CC1
InChIKey: PKYMOQVCDUAWSB-AREMUKBSSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Antagonist activity at rat urotensin 2 receptor expressed in CHOK1 cells assessed as inhibition of urotensin 2-induced intracellular calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 612.82, ALogP 4.71, HBA 8, HBD 0, PSA 82.63, QED 0.29
Compound (SMILES): COc1cc(-c2cn(-c3ccnc(N4CCOCC4)n3)cn2)cc(OC)c1O
InChIKey: GTNXCXZEXOYXLC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR kinase in human HeLa cells by ELISA
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 383.41, ALogP 1.89, HBA 9, HBD 1, PSA 94.76, QED 0.71
Compound (SMILES): CCCCOC(=O)C1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21
InChIKey: VXJWXXXNAGXANY-UHFFFAOYSA-N
Target: Triosephosphate isomerase, glycosomal (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P52270
Assay: Inhibition of Trypanosoma cruzi recombinant triosephosphate isomerase after 2 hrs
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 348.31, ALogP 1.92, HBA 8, HBD 3, PSA 134.27, QED 0.43
Compound (SMILES): CCN(C(=O)c1ccc(Cl)c(Cl)c1C)[C@@H]1CCNC1
InChIKey: XQHYQPRYOHIDGH-SNVBAGLBSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at human serotonin transporter expressed in HEK293 cells after 5 mins by scintillation counting
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 301.22, ALogP 3.13, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): CCOc1ccc(Oc2ccc(-c3ccc(C(C)NC(C)=O)cc3)cc2)cc1
InChIKey: CEGZSNXAGWBEFK-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC 2 expressed in baculovirus expression system by FAS-coupled assay
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 375.47, ALogP 5.74, HBA 3, HBD 1, PSA 47.56, QED 0.57
Compound (SMILES): CC(=O)NC(C)c1ccc(-c2ccc(Oc3ccc(OC(C)C)cc3)cc2)c(C)c1
InChIKey: WKXMYIRBKKGIKP-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC 1 expressed in baculovirus expression system by FAS-coupled assay
Measurement: IC50 = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 403.52, ALogP 6.44, HBA 3, HBD 1, PSA 47.56, QED 0.49
Compound (SMILES): CC(=O)NC(C)c1ccc(-c2ccc(Oc3ccc(OC(C)C)cc3)cc2C)c(C)c1
InChIKey: IOVJFHDRCUVSHG-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC 1 expressed in baculovirus expression system by FAS-coupled assay
Measurement: IC50 = 592 nM (pChEMBL 6.230000019073486)
Descriptors: MW 417.55, ALogP 6.75, HBA 3, HBD 1, PSA 47.56, QED 0.46
Compound (SMILES): CCCOc1ccc(Oc2ccc(-c3ccc([C@@H](C)NC(C)=O)cc3)cn2)cc1
InChIKey: LXMIRMYOAUVODD-QGZVFWFLSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC 1 expressed in baculovirus expression system by FAS-coupled assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 390.48, ALogP 5.53, HBA 4, HBD 1, PSA 60.45, QED 0.55
Compound (SMILES): COc1cccc(Nc2ncc(C(=O)N3CCOCC3)c3c(C)c[nH]c23)c1
InChIKey: QOHJHNMPMYRTGG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant cannabinoid CB1 receptor expressed in MMY23 Saccharomyces cerevisiae assessed as degradation of FDGlu to fluorescein after 24 hrs by spectrofluorimetry
Measurement: EC50 = 25100 nM (pChEMBL 4.599999904632568)
Descriptors: MW 366.42, ALogP 3.1, HBA 5, HBD 2, PSA 79.48, QED 0.74
Compound (SMILES): Cc1c[nH]c2c(Nc3ccccc3Cl)ncc(C(=O)N3CCOCC3)c12
InChIKey: XIDMLUXASTZZJT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant cannabinoid CB1 receptor expressed in MMY23 Saccharomyces cerevisiae assessed as degradation of FDGlu to fluorescein after 24 hrs by spectrofluorimetry
Measurement: EC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 370.84, ALogP 3.74, HBA 4, HBD 2, PSA 70.25, QED 0.74
Compound (SMILES): COc1ccc([C@@H](CCCN(C)S(=O)(=O)c2cccs2)N2Cc3c(cccc3N3CCNCC3)C2=O)cc1OC
InChIKey: CMIWIFCLMXWFBM-XMMPIXPASA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Antagonist activity at rat urotensin 2 receptor expressed in CHOK1 cells assessed as inhibition of urotensin 2-induced intracellular calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 584.76, ALogP 3.97, HBA 8, HBD 1, PSA 91.42, QED 0.36
Compound (SMILES): COc1ccc([C@@H](CCCN(C)S(=O)(=O)c2cccs2)N2Cc3c(cccc3N3CCN(C)CC3)C2=O)cc1OC
InChIKey: PCEKCLOOCOQZJD-RUZDIDTESA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Antagonist activity at rat urotensin 2 receptor expressed in CHOK1 cells assessed as inhibition of urotensin 2-induced intracellular calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 598.79, ALogP 4.32, HBA 8, HBD 0, PSA 82.63, QED 0.33
Compound (SMILES): COc1ccc([C@@H](CCCN(C)S(=O)(=O)c2cccs2)N2Cc3c(cccc3N3CCN(C(C)C)CC3)C2=O)cc1OC
InChIKey: HNHVMPSSZUKSGA-HHHXNRCGSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Antagonist activity at rat urotensin 2 receptor expressed in CHOK1 cells assessed as inhibition of urotensin 2-induced intracellular calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 626.85, ALogP 5.09, HBA 8, HBD 0, PSA 82.63, QED 0.28
Compound (SMILES): COc1ccc([C@@H](CCCN(C)S(=O)(=O)c2cccs2)N2Cc3c(cccc3N3CCN(C4CC4)CC3)C2=O)cc1OC
InChIKey: WKSXYCNWZUFKAC-HHHXNRCGSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Antagonist activity at rat urotensin 2 receptor expressed in CHOK1 cells assessed as inhibition of urotensin 2-induced intracellular calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 624.83, ALogP 4.85, HBA 8, HBD 0, PSA 82.63, QED 0.29
Compound (SMILES): COc1ccc([C@@H](CCCN(C)S(=O)(=O)c2cccs2)N2Cc3c(cccc3N3CCN(C4CCC4)CC3)C2=O)cc1OC
InChIKey: OALICVBQMFNIMZ-MUUNZHRXSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Antagonist activity at rat urotensin 2 receptor expressed in CHOK1 cells assessed as inhibition of urotensin 2-induced intracellular calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 638.86, ALogP 5.24, HBA 8, HBD 0, PSA 82.63, QED 0.27
Compound (SMILES): CCN1CCN(c2cccc3c2CN([C@H](CCCNC(=O)c2c(C)n[nH]c2C)c2ccc(OC)c(OC)c2)C3=O)CC1
InChIKey: MCLMTVYPCCWVBH-AREMUKBSSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Antagonist activity at rat urotensin 2 receptor expressed in CHOK1 cells assessed as inhibition of urotensin 2-induced intracellular calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 574.73, ALogP 4.09, HBA 7, HBD 2, PSA 103.03, QED 0.33
Compound (SMILES): COc1ccc([C@@H](CCCNC(=O)c2cnoc2C)N2Cc3c(cccc3N3CCN([C@H](C)c4ccccc4)CC3)C2=O)cc1OC
InChIKey: WYGHIDQLPZLSFF-NLGDKJDOSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Antagonist activity at rat urotensin 2 receptor expressed in CHOK1 cells assessed as inhibition of urotensin 2-induced intracellular calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 637.78, ALogP 5.79, HBA 8, HBD 1, PSA 100.38, QED 0.2
Compound (SMILES): CCN1CCN(c2cccc3c2CN([C@H](CCCNS(=O)(=O)c2c[nH]cn2)c2ccc(OC)c(OC)c2)C3=O)CC1
InChIKey: CLJZHEOPHRWZIL-XMMPIXPASA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Antagonist activity at rat urotensin 2 receptor expressed in CHOK1 cells assessed as inhibition of urotensin 2-induced intracellular calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 582.73, ALogP 3.02, HBA 8, HBD 2, PSA 120.1, QED 0.31
Compound (SMILES): CCOc1ccc(Oc2ccc(-c3ccc(C(C)NC(C)=O)cc3)cn2)cc1
InChIKey: DRTUNMDRLGLSSU-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC 1 expressed in baculovirus expression system by FAS-coupled assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 376.46, ALogP 5.14, HBA 4, HBD 1, PSA 60.45, QED 0.62
Compound (SMILES): CCCOc1ccc(Oc2ccc(-c3ccc(C(C)NC(C)=O)cc3)cn2)cc1
InChIKey: LXMIRMYOAUVODD-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC 1 expressed in baculovirus expression system by FAS-coupled assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 390.48, ALogP 5.53, HBA 4, HBD 1, PSA 60.45, QED 0.55
Compound (SMILES): Cc1c[nH]c2c(Nc3cccc(Cl)c3)ncc(C(=O)NCc3ccc(F)cc3)c12
InChIKey: MVMBCYNMVFFMSI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant cannabinoid CB1 receptor expressed in MMY23 Saccharomyces cerevisiae assessed as degradation of FDGlu to fluorescein after 24 hrs by spectrofluorimetry
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 408.86, ALogP 5.34, HBA 3, HBD 3, PSA 69.81, QED 0.42
Compound (SMILES): Cc1c[nH]c2c(Nc3cccc(Cl)c3)ncc(C(=O)N3CCC3)c12
InChIKey: SEUAWPORDBCNHI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant cannabinoid CB1 receptor expressed in MMY23 Saccharomyces cerevisiae assessed as degradation of FDGlu to fluorescein after 24 hrs by spectrofluorimetry
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 340.81, ALogP 4.11, HBA 3, HBD 2, PSA 61.02, QED 0.75