lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC[C@]1(c2cccc(Cl)c2)CC[C@H](N2CCn3c(nnc3C(F)(F)F)C2=O)CC1
InChIKey: KXWVCAHIYMQJOK-PPUGGXLSSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8
Measurement: IC50 = 22400 nM (pChEMBL 4.650000095367432)
Descriptors: MW 427.86, ALogP 3.25, HBA 5, HBD 1, PSA 77.04, QED 0.82
Compound (SMILES): NC[C@]1(c2cccc(Cl)c2)CC[C@H](N2CCc3c(nc(C(F)(F)F)nc3C3CC3)C2=O)CC1
InChIKey: XBODCTVRQGLZFY-QBNMFFNISA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 478.95, ALogP 4.86, HBA 4, HBD 1, PSA 72.11, QED 0.68
Compound (SMILES): NC[C@]1(c2cccc(Cl)c2)CC[C@H](N2CCCCC2)CC1
InChIKey: DPOXDHBPORUKIV-IYARVYRRSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP9
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 306.88, ALogP 3.97, HBA 2, HBD 1, PSA 29.26, QED 0.92
Compound (SMILES): NC[C@]1(c2cccc(Cl)c2)CC[C@H](N2CCn3c(nnc3C(F)(F)F)C2)CC1
InChIKey: RYNLQLYPXPWTEN-RZDIXWSQSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 413.88, ALogP 3.61, HBA 5, HBD 1, PSA 59.97, QED 0.83
Compound (SMILES): NC[C@]1(c2cccc(Cl)c2)CC[C@H](N2CCc3c(nc(C(F)(F)F)nc3C3CC3)C2)CC1
InChIKey: YODQSKIUWISPCU-RXAXNXDRSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 464.96, ALogP 5.22, HBA 4, HBD 1, PSA 55.04, QED 0.67
Compound (SMILES): CC(C)(C)NC(c1ccc(Cl)cc1)c1ccc(-c2cn[nH]c2)cc1
InChIKey: PCJDDIHNGFLMPX-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 (unknown origin) using ATP/eNOS as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 339.87, ALogP 5.21, HBA 2, HBD 2, PSA 40.71, QED 0.68
Compound (SMILES): COc1cccc(CNc2ccc(S(=O)(=O)Nc3nc4ccccc4s3)cc2)c1O
InChIKey: OWHBVKBNNRYMIN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Uncompetitive inhibition of N-terminal His6-tagged human platelet 12-LOX using arachidonic acid as substrate assessed as 12-HPETE formation by Henri-Michaelis Menten equation analysis
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 441.53, ALogP 4.42, HBA 7, HBD 3, PSA 100.55, QED 0.39
Compound (SMILES): COc1cccc(CNc2ccc(S(=O)(=O)Nc3nc4ccccc4o3)cc2)c1O
InChIKey: PLLGXMASDDMGST-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Competitive inhibition of N-terminal His6-tagged human platelet 12-LOX using arachidonic acid as substrate assessed as 12-HPETE formation by Henri-Michaelis Menten equation analysis
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 425.47, ALogP 3.95, HBA 7, HBD 3, PSA 113.69, QED 0.41
Compound (SMILES): COc1cccc(CNc2ccc(S(=O)(=O)Nc3nc4ccccc4[nH]3)cc2)c1O
InChIKey: KRAHWYARTAFAAJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15B (SINGLE PROTEIN), Homo sapiens
UniProt: O15296
Assay: Inhibition of N-terminal His6-tagged human epithelial 15-LOX2 using arachidonic acid as substrate by UV-vis spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 424.48, ALogP 3.69, HBA 6, HBD 4, PSA 116.34, QED 0.36
Compound (SMILES): COc1cccc(CNc2ccc(S(=O)(=O)Nc3nc4c(C)cccc4s3)cc2)c1O
InChIKey: IIGLEVXEJLIJQV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of N-terminal His6-tagged human platelet 12-LOX using arachidonic acid as substrate by UV-vis spectrophotometric analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 455.56, ALogP 4.73, HBA 7, HBD 3, PSA 100.55, QED 0.37
Compound (SMILES): COc1cccc(CNc2ccc(S(=O)(=O)Nc3nc(C)cs3)cc2)c1O
InChIKey: GPPXZTIEQLOROW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: UV-vis cuvette-based assay: UV-vis cuvette-based assay.
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 405.5, ALogP 3.58, HBA 7, HBD 3, PSA 100.55, QED 0.56
Compound (SMILES): COc1cccc(CNc2ccc(S(=O)(=O)Nc3ccccc3)cc2)c1O
InChIKey: RRHICCAMORKQAC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of N-terminal His6-tagged human platelet 12-LOX using arachidonic acid as substrate by UV-vis spectrophotometric analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 384.46, ALogP 3.81, HBA 5, HBD 3, PSA 87.66, QED 0.58
Compound (SMILES): COc1ccc2nc(NS(=O)(=O)c3ccc(NCc4cccc(OC)c4O)cc3)sc2c1
InChIKey: OFKPCFOWCAYUCL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of N-terminal His6-tagged human platelet 12-LOX using arachidonic acid as substrate by UV-vis spectrophotometric analysis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 471.56, ALogP 4.43, HBA 8, HBD 3, PSA 109.78, QED 0.35
Compound (SMILES): COc1cccc(CNc2ccc(S(=O)(=O)Nc3cccc(C(C)C)c3)cc2)c1O
InChIKey: SMFFPQDLUGWSOM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of N-terminal His6-tagged human platelet 12-LOX using arachidonic acid as substrate by UV-vis spectrophotometric analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 426.54, ALogP 4.94, HBA 5, HBD 3, PSA 87.66, QED 0.47
Compound (SMILES): COc1cccc(CNc2ccc(S(=O)(=O)Nc3nc4ccc(F)cc4s3)cc2)c1O
InChIKey: DCPQZFQYOJQYFZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of N-terminal His6-tagged human platelet 12-LOX using arachidonic acid as substrate by UV-vis spectrophotometric analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 459.52, ALogP 4.56, HBA 7, HBD 3, PSA 100.55, QED 0.37
Compound (SMILES): O=S(=O)(Nc1nc2ccccc2s1)c1ccc(NCc2cccc(Cl)c2O)cc1
InChIKey: BHZKLCGNCPDCBF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of N-terminal His6-tagged human platelet 12-LOX using arachidonic acid as substrate by UV-vis spectrophotometric analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 445.95, ALogP 5.07, HBA 6, HBD 3, PSA 91.32, QED 0.39
Compound (SMILES): O=S(=O)(Nc1ccncc1Nc1cccc(I)c1)C(F)(F)F
InChIKey: RHTSKOPBSZUGID-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 in human whole blood assessed as thromboxane B2 level in serum after 5 mins by enzyme immunoassay
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 443.19, ALogP 3.69, HBA 4, HBD 2, PSA 71.09, QED 0.71
Compound (SMILES): O=S(=O)(Nc1ccncc1Nc1ccc(O)cc1)C(F)(F)F
InChIKey: QZJHEVFNGANCOQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 in human whole blood assessed as thromboxane B2 level in serum after 5 mins by enzyme immunoassay
Measurement: IC50 = 18140 nM (pChEMBL 4.739999771118164)
Descriptors: MW 333.29, ALogP 2.79, HBA 5, HBD 3, PSA 91.32, QED 0.75
Compound (SMILES): N#Cc1cccc(Nc2cnccc2NS(=O)(=O)C(F)(F)F)c1
InChIKey: SYUZXCHRMKPZQM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 in human whole blood assessed as thromboxane B2 level in serum after 5 mins by enzyme immunoassay
Measurement: IC50 = 6650 nM (pChEMBL 5.179999828338623)
Descriptors: MW 342.3, ALogP 2.96, HBA 5, HBD 2, PSA 94.88, QED 0.89
Compound (SMILES): O=S(=O)(C1CC1)N(c1ccncc1Nc1ccccc1)S(=O)(=O)C1CC1
InChIKey: YPUKGRYHGPSOGX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 in human whole blood assessed as thromboxane B2 level in serum after 5 mins by enzyme immunoassay
Measurement: IC50 = 19620 nM (pChEMBL 4.710000038146973)
Descriptors: MW 393.49, ALogP 2.62, HBA 6, HBD 1, PSA 96.44, QED 0.78
Compound (SMILES): O=S(=O)(Nc1ccncc1Nc1ccccc1)C1CC1
InChIKey: OUBIEBXGDGVTFB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 in human whole blood assessed as thromboxane B2 level in serum after 5 mins by enzyme immunoassay
Measurement: IC50 = 3610 nM (pChEMBL 5.440000057220459)
Descriptors: MW 289.36, ALogP 2.73, HBA 4, HBD 2, PSA 71.09, QED 0.89
Compound (SMILES): Cc1cc(C)cc(Nc2cnccc2NS(=O)(=O)C(F)(F)F)c1
InChIKey: ZSJUWFAOKZZZMO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 in human whole blood assessed as thromboxane B2 level in serum after 5 mins by enzyme immunoassay
Measurement: IC50 = 4110 nM (pChEMBL 5.389999866485596)
Descriptors: MW 345.35, ALogP 3.7, HBA 4, HBD 2, PSA 71.09, QED 0.89
Compound (SMILES): Cc1cc(C)cc(Nc2cnccc2NS(C)(=O)=O)c1
InChIKey: GWZRAVGMSZQUBC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 in human whole blood assessed as thromboxane B2 level in serum after 5 mins by enzyme immunoassay
Measurement: IC50 = 14930 nM (pChEMBL 4.829999923706055)
Descriptors: MW 291.38, ALogP 2.81, HBA 4, HBD 2, PSA 71.09, QED 0.91
Compound (SMILES): Cc1ccc(Nc2cnccc2NS(=O)(=O)C(F)(F)F)cc1C
InChIKey: WXXURXCYKRMJTM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 in human whole blood assessed as thromboxane B2 level in serum after 5 mins by enzyme immunoassay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 345.35, ALogP 3.7, HBA 4, HBD 2, PSA 71.09, QED 0.89
Compound (SMILES): Cc1ccc(Nc2cnccc2NS(C)(=O)=O)cc1C
InChIKey: OQSNXVJQCQCAGM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 in human whole blood assessed as thromboxane B2 level in serum after 5 mins by enzyme immunoassay
Measurement: IC50 = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 291.38, ALogP 2.81, HBA 4, HBD 2, PSA 71.09, QED 0.91
Compound (SMILES): Cc1ccc(Nc2cnccc2NS(=O)(=O)C(F)(F)F)cc1Cl
InChIKey: WYVGTVJHYRLPIO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 in human whole blood assessed as thromboxane B2 level in serum after 5 mins by enzyme immunoassay
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 365.76, ALogP 4.05, HBA 4, HBD 2, PSA 71.09, QED 0.86
Compound (SMILES): Cc1ccc(Nc2cnccc2NS(=O)(=O)C(F)(F)F)cc1Br
InChIKey: HDLUQWDWOQUBJE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 in human whole blood assessed as thromboxane B2 level in serum after 5 mins by enzyme immunoassay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 410.21, ALogP 4.16, HBA 4, HBD 2, PSA 71.09, QED 0.79
Compound (SMILES): Cc1cc(Nc2cnccc2NS(=O)(=O)C(F)(F)F)ccc1Br
InChIKey: MJHUOIKFZJDXDI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 in human whole blood assessed as thromboxane B2 level in serum after 5 mins by enzyme immunoassay
Measurement: IC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 410.21, ALogP 4.16, HBA 4, HBD 2, PSA 71.09, QED 0.79
Compound (SMILES): O=S(=O)(Nc1ccncc1Nc1ccc(F)c(Cl)c1)C(F)(F)F
InChIKey: GEPDHYISDWHCFI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 in human whole blood assessed as thromboxane B2 level in serum after 5 mins by enzyme immunoassay
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 369.73, ALogP 3.88, HBA 4, HBD 2, PSA 71.09, QED 0.8
Compound (SMILES): O=S(=O)(Nc1ccncc1Nc1ccc(F)c(Br)c1)C(F)(F)F
InChIKey: YEPGGYKOTCQGAU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 in human whole blood assessed as thromboxane B2 level in serum after 5 mins by enzyme immunoassay
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 414.18, ALogP 3.99, HBA 4, HBD 2, PSA 71.09, QED 0.74
Compound (SMILES): O=S(=O)(Nc1ccncc1Nc1ccc(O)c(Br)c1)C(F)(F)F
InChIKey: QDZMGDNGBQXMBC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 in human whole blood assessed as thromboxane B2 level in serum after 5 mins by enzyme immunoassay
Measurement: IC50 = 4210 nM (pChEMBL 5.380000114440918)
Descriptors: MW 412.19, ALogP 3.55, HBA 5, HBD 3, PSA 91.32, QED 0.67
Compound (SMILES): O=S(=O)(Nc1ccncc1Nc1cccc(F)c1)C(F)(F)F
InChIKey: RXKPYCRZRFXIIR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 in human whole blood assessed as thromboxane B2 level in serum after 5 mins by enzyme immunoassay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 335.28, ALogP 3.23, HBA 4, HBD 2, PSA 71.09, QED 0.84
Compound (SMILES): O=S(=O)(Nc1ccncc1Nc1ccc(F)cc1)C(F)(F)F
InChIKey: IJPRCYUBHPNMEA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 in human whole blood assessed as thromboxane B2 level in serum after 5 mins by enzyme immunoassay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 335.28, ALogP 3.23, HBA 4, HBD 2, PSA 71.09, QED 0.84
Compound (SMILES): CS(=O)(=O)Nc1ccncc1Nc1cccc(F)c1
InChIKey: RNWMHBCUGLUQES-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 in human whole blood assessed as thromboxane B2 level in serum after 5 mins by enzyme immunoassay
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 281.31, ALogP 2.34, HBA 4, HBD 2, PSA 71.09, QED 0.9
Compound (SMILES): CS(=O)(=O)Nc1ccncc1Nc1ccc(F)cc1
InChIKey: HJYGGOKJDNHJDO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 in human whole blood assessed as thromboxane B2 level in serum after 5 mins by enzyme immunoassay
Measurement: IC50 = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 281.31, ALogP 2.34, HBA 4, HBD 2, PSA 71.09, QED 0.9
Compound (SMILES): CNc1nc(-c2cccc(NC(=O)c3cc4ccccc4[nH]3)c2)cn1C(=O)OC(C)(C)C
InChIKey: DUNUNNPYKPJKDZ-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Modulation of human Nav1.5 in closed state assessed as inhibition of inward current after 4 mins by whole-cell electrophysiology
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 431.5, ALogP 5.11, HBA 6, HBD 3, PSA 101.04, QED 0.42
Compound (SMILES): CNc1nc(-c2cccc(NC(=O)c3cc4ccccc4[nH]3)c2)c[nH]1.Cl
InChIKey: JDDNWVONMCPKEO-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Modulation of human Nav1.5 in closed state assessed as inhibition of inward current after 4 mins by whole-cell electrophysiology
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 331.38, ALogP 3.85, HBA 3, HBD 4, PSA 85.6, QED 0.46
Compound (SMILES): CC(C)(C)OC(=O)n1cc(-c2ccc(NC(=O)c3ccc[nH]3)cc2)nc1N
InChIKey: XXEGFBYTULJGTG-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Modulation of human Nav1.5 in closed state assessed as inhibition of inward current after 4 mins by whole-cell electrophysiology
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 367.41, ALogP 3.5, HBA 6, HBD 3, PSA 115.03, QED 0.66
Compound (SMILES): Cl.Nc1nc(-c2cccc(NC(=O)c3ccc[nH]3)c2)c[nH]1
InChIKey: FELABNZLNKGISO-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Modulation of human Nav1.5 in closed state assessed as inhibition of inward current after 4 mins by whole-cell electrophysiology
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 267.29, ALogP 2.24, HBA 3, HBD 4, PSA 99.59, QED 0.59
Compound (SMILES): Cl.Nc1nc(-c2ccc(NC(=O)c3ccc[nH]3)cc2)c[nH]1
InChIKey: ZKBXJZNYYAYGCQ-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Modulation of human Nav1.5 in closed state assessed as inhibition of inward current after 4 mins by whole-cell electrophysiology
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 267.29, ALogP 2.24, HBA 3, HBD 4, PSA 99.59, QED 0.59
Compound (SMILES): CC(C)(C)OC(=O)n1cc(-c2cccc(NC(=O)c3cc[nH]c3)c2)nc1N
InChIKey: NZKATIUTLYOQFE-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Modulation of human Nav1.5 in closed state assessed as inhibition of inward current after 4 mins by whole-cell electrophysiology
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 367.41, ALogP 3.5, HBA 6, HBD 3, PSA 115.03, QED 0.66
Compound (SMILES): CC(C)(C)OC(=O)n1cc(-c2cccc(NC(=O)c3cc[nH]c3)c2)nc1N.Cl
InChIKey: MKBSAQMAGICRME-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Modulation of human Nav1.5 in closed state assessed as inhibition of inward current after 4 mins by whole-cell electrophysiology
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 367.41, ALogP 3.5, HBA 6, HBD 3, PSA 115.03, QED 0.66
Compound (SMILES): CC(C)(C)OC(=O)n1cc(-c2ccc(NC(=O)c3ccco3)cc2)nc1N
InChIKey: UISKLKRCGRFVKZ-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Modulation of human Nav1.5 in closed state assessed as inhibition of inward current after 4 mins by whole-cell electrophysiology
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 368.39, ALogP 3.76, HBA 7, HBD 2, PSA 112.38, QED 0.73
Compound (SMILES): CC(C)(C)OC(=O)n1cc(-c2cccc(NC(=O)c3cc4ccccc4[nH]3)c2)nc1N
InChIKey: RDODCYMNRWTHJS-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Modulation of human Nav1.5 in closed state assessed as inhibition of inward current after 4 mins by whole-cell electrophysiology
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 417.47, ALogP 4.65, HBA 6, HBD 3, PSA 115.03, QED 0.45
Compound (SMILES): CC(C)(C)OC(=O)n1cc(-c2ccc(NC(=O)c3cc4ccccc4[nH]3)cc2)nc1N
InChIKey: VPJWOZNUFWSDSM-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Modulation of human Nav1.5 in closed state assessed as inhibition of inward current after 4 mins by whole-cell electrophysiology
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 417.47, ALogP 4.65, HBA 6, HBD 3, PSA 115.03, QED 0.45
Compound (SMILES): Cl.Nc1nc(-c2cccc(NC(=O)c3cc4ccccc4[nH]3)c2)c[nH]1
InChIKey: CZXUSOHRCNLWLL-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Modulation of human Nav1.5 in closed state assessed as inhibition of inward current after 4 mins by whole-cell electrophysiology
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 317.35, ALogP 3.39, HBA 3, HBD 4, PSA 99.59, QED 0.47
Compound (SMILES): Cl.Nc1nc(-c2ccc(NC(=O)c3cc4ccccc4[nH]3)cc2)c[nH]1
InChIKey: XVGBCMJPEKAVMH-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Modulation of human Nav1.5 in closed state assessed as inhibition of inward current after 4 mins by whole-cell electrophysiology
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 317.35, ALogP 3.39, HBA 3, HBD 4, PSA 99.59, QED 0.47
Compound (SMILES): CC(C)(C)OC(=O)n1cc(-c2cccc(NC(=O)c3c[nH]c4ccccc34)c2)nc1N
InChIKey: FXPCFXNDBASEIV-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Modulation of human Nav1.5 in closed state assessed as inhibition of inward current after 4 mins by whole-cell electrophysiology
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 417.47, ALogP 4.65, HBA 6, HBD 3, PSA 115.03, QED 0.45
Compound (SMILES): Cl.Nc1nc(-c2cccc(NC(=O)c3c[nH]c4ccccc34)c2)c[nH]1
InChIKey: BVGBQFYLRMCMEZ-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Modulation of human Nav1.5 in closed state assessed as inhibition of inward current after 4 mins by whole-cell electrophysiology
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 317.35, ALogP 3.39, HBA 3, HBD 4, PSA 99.59, QED 0.47
Compound (SMILES): CC(C)(C)OC(=O)n1cc(-c2cccc(NC(=O)[C@H]3CCCN3)c2)nc1N
InChIKey: PDHUICBUQPZDFK-CQSZACIVSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Modulation of human Nav1.5 in closed state assessed as inhibition of inward current after 4 mins by whole-cell electrophysiology
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 371.44, ALogP 2.61, HBA 7, HBD 3, PSA 111.27, QED 0.76
Compound (SMILES): CC(C)(C)OC(=O)n1cc(-c2ccc(NC(=O)[C@H]3CCCN3)cc2)nc1N
InChIKey: WQPNBTUHZVKISV-CQSZACIVSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Modulation of human Nav1.5 in closed state assessed as inhibition of inward current after 4 mins by whole-cell electrophysiology
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 371.44, ALogP 2.61, HBA 7, HBD 3, PSA 111.27, QED 0.76
Compound (SMILES): CC(C)(C)OC(=O)n1cc(-c2ccc(NC(=O)[C@@H]3CCCN3)cc2)nc1N
InChIKey: WQPNBTUHZVKISV-AWEZNQCLSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Modulation of human Nav1.5 in closed state assessed as inhibition of inward current after 4 mins by whole-cell electrophysiology
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 371.44, ALogP 2.61, HBA 7, HBD 3, PSA 111.27, QED 0.76
Compound (SMILES): Cl.Nc1nc(-c2ccc(NC(=O)[C@H]3CCCN3)cc2)c[nH]1
InChIKey: AFQZUHZFTSLCLV-RFVHGSKJSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Modulation of human Nav1.5 in closed state assessed as inhibition of inward current after 4 mins by whole-cell electrophysiology
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 271.32, ALogP 1.35, HBA 4, HBD 4, PSA 95.83, QED 0.68
Compound (SMILES): Cl.Nc1nc(-c2ccc(NC(=O)[C@@H]3CCCN3)cc2)c[nH]1
InChIKey: AFQZUHZFTSLCLV-MERQFXBCSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Modulation of human Nav1.5 in closed state assessed as inhibition of inward current after 4 mins by whole-cell electrophysiology
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 271.32, ALogP 1.35, HBA 4, HBD 4, PSA 95.83, QED 0.68
Compound (SMILES): CNc1nc(-c2cccc(NC(=O)c3ccco3)c2)cn1C(=O)OC(C)(C)C
InChIKey: LVVGMLWVACRKAD-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Modulation of human Nav1.5 in closed state assessed as inhibition of inward current after 4 mins by whole-cell electrophysiology
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 382.42, ALogP 4.22, HBA 7, HBD 2, PSA 98.39, QED 0.7
Compound (SMILES): Nc1nc(-c2cccc(NC(=O)c3ccc[nH]3)c2)cn1C(=O)c1ccc[nH]1
InChIKey: KKFPIWJQAGAMKH-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Modulation of human Nav1.5 in closed state assessed as inhibition of inward current after 4 mins by whole-cell electrophysiology
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 360.38, ALogP 2.73, HBA 5, HBD 4, PSA 121.59, QED 0.45
Compound (SMILES): CC(C)(C)OC(=O)n1cc(-c2cccc(NC(=O)c3ccc[nH]3)c2)nc1N
InChIKey: STJOHENLXLTDDZ-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Modulation of human Nav1.5 in closed state assessed as inhibition of inward current after 4 mins by whole-cell electrophysiology
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 367.41, ALogP 3.5, HBA 6, HBD 3, PSA 115.03, QED 0.66
Compound (SMILES): O=C(Nc1cccnn1)N1CCN(c2ccnc(-c3ccc(F)cc3F)n2)CC1
InChIKey: QFUCAWHTBMOGCZ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Apparent inhibition of human FAAH expressed in CHOK1 cells using AMCAA as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 397.39, ALogP 2.57, HBA 6, HBD 1, PSA 87.14, QED 0.73
Compound (SMILES): O=C(Nc1cccnn1)N1CCN(c2cccc(-c3ccc(F)cc3F)n2)CC1
InChIKey: UFSFJVKLXZGMBJ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Apparent inhibition of human FAAH expressed in CHOK1 cells using AMCAA as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 396.4, ALogP 3.17, HBA 5, HBD 1, PSA 74.25, QED 0.74
Compound (SMILES): O=C(Nc1cccnn1)N1CCN(c2ccnc(-c3ccc(F)cc3F)c2)CC1
InChIKey: WAAXNSQPUKLPGL-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Apparent inhibition of human FAAH expressed in CHOK1 cells using AMCAA as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 396.4, ALogP 3.17, HBA 5, HBD 1, PSA 74.25, QED 0.74
Compound (SMILES): O=C(Nc1cccnn1)N1CCN(c2cncc(-c3ccc(F)cc3F)c2)CC1
InChIKey: WKZHWFTXNOBZBB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Apparent inhibition of human FAAH expressed in CHOK1 cells using AMCAA as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 396.4, ALogP 3.17, HBA 5, HBD 1, PSA 74.25, QED 0.74
Compound (SMILES): O=C(Nc1cccnn1)N1CCN(c2cc(-c3ccc(F)cc3F)ccn2)CC1
InChIKey: KBNXOJQSWKFIGN-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Apparent inhibition of human FAAH expressed in CHOK1 cells using AMCAA as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 396.4, ALogP 3.17, HBA 5, HBD 1, PSA 74.25, QED 0.74
Compound (SMILES): O=C(Nc1cccnn1)N1CCN(c2cc(-c3ccc(F)cc3F)ncn2)CC1
InChIKey: QMLUKFKNJYGUOW-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Apparent inhibition of human FAAH expressed in CHOK1 cells using AMCAA as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 397.39, ALogP 2.57, HBA 6, HBD 1, PSA 87.14, QED 0.73
Compound (SMILES): O=C(Nc1cccnn1)N1CCN(c2nccc(-c3ccc(F)cc3F)n2)CC1
InChIKey: JQERCZLQLVZUAJ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Apparent inhibition of human FAAH expressed in CHOK1 cells using AMCAA as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 397.39, ALogP 2.57, HBA 6, HBD 1, PSA 87.14, QED 0.73
Compound (SMILES): O=C(Nc1cccnn1)N1CCN(c2nccc(-c3cccc(F)c3F)n2)CC1
InChIKey: YFBOJOVDKALMLB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Apparent inhibition of human FAAH expressed in CHOK1 cells using AMCAA as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 0.072 nM (pChEMBL 10.140000343322754)
Descriptors: MW 397.39, ALogP 2.57, HBA 6, HBD 1, PSA 87.14, QED 0.73
Compound (SMILES): O=C(Nc1cccnn1)N1CCN(c2nccc(-c3cc(F)ccc3F)n2)CC1
InChIKey: XLZSIQMUWHBAIY-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Apparent inhibition of human FAAH expressed in CHOK1 cells using AMCAA as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 0.025 nM (pChEMBL 10.600000381469727)
Descriptors: MW 397.39, ALogP 2.57, HBA 6, HBD 1, PSA 87.14, QED 0.73
Compound (SMILES): O=C(Nc1cccnn1)N1CCN(c2nccc(-c3ccc(F)c(F)c3)n2)CC1
InChIKey: JCWVFSJNIBAGQN-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Apparent inhibition of human FAAH expressed in CHOK1 cells using AMCAA as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 397.39, ALogP 2.57, HBA 6, HBD 1, PSA 87.14, QED 0.73
Compound (SMILES): O=C(Nc1cccnn1)N1CCN(c2nccc(-c3cc(F)cc(F)c3)n2)CC1
InChIKey: RZQZVKOTLXGHBX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Apparent inhibition of human FAAH expressed in CHOK1 cells using AMCAA as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 397.39, ALogP 2.57, HBA 6, HBD 1, PSA 87.14, QED 0.73
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(Sc3ncnc4nc[nH]c34)c(O)c3ccccc23)cc1OC
InChIKey: OGYAOIRZEOKQGD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL (unknown origin) after 30 mins
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 509.57, ALogP 4.18, HBA 9, HBD 3, PSA 139.32, QED 0.22
Compound (SMILES): O=S(=O)(Nc1cccc2cccnc12)c1ccc(NCc2ccc(Br)cc2O)cc1
InChIKey: WAKPIAPBLDELKX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: UV-vis cuvette-based assay: UV-vis cuvette-based assay.
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 484.38, ALogP 5.12, HBA 5, HBD 3, PSA 91.32, QED 0.35
Compound (SMILES): NC1=C(Br)C(=O)c2cccnc2C1=O
InChIKey: HMERIDRZXRVXIZ-UHFFFAOYSA-N
Target: Protein-arginine deiminase type-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULW8
Assay: Inhibition of recombinant wild-type PAD3 (unknown origin) using N-alpha-Benzoyl-L-arginine amide as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by COLDER assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 253.06, ALogP 1.03, HBA 4, HBD 1, PSA 73.05, QED 0.75
Compound (SMILES): COc1ccccc1C1CCCC(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIKey: QMSRDMGRZNPQED-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 3486 nM (pChEMBL 5.460000038146973)
Descriptors: MW 379.38, ALogP 4.85, HBA 3, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): COc1cccc(C)c1C1CCCC(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIKey: ANPHWRACPLYYJJ-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 4385 nM (pChEMBL 5.360000133514404)
Descriptors: MW 393.4, ALogP 5.16, HBA 3, HBD 0, PSA 38.77, QED 0.7
Compound (SMILES): COc1cccc(Cl)c1C1CCCC(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIKey: VVOFYAIDQUPWND-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 4883 nM (pChEMBL 5.309999942779541)
Descriptors: MW 413.82, ALogP 5.5, HBA 3, HBD 0, PSA 38.77, QED 0.65
Compound (SMILES): COc1cccc(F)c1C1CCCC(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIKey: QFJWRHMGPXIECF-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 1249 nM (pChEMBL 5.900000095367432)
Descriptors: MW 397.37, ALogP 4.99, HBA 3, HBD 0, PSA 38.77, QED 0.67
Compound (SMILES): CCOc1cccc(OC)c1C1CCCC(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIKey: IXHUYDMFYJGNQN-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 423.43, ALogP 5.25, HBA 4, HBD 0, PSA 48, QED 0.61
Compound (SMILES): CCOc1cccc(OCC)c1C1CCCC(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIKey: WZZHQNWGHYFYAQ-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 437.46, ALogP 5.64, HBA 4, HBD 0, PSA 48, QED 0.54
Compound (SMILES): COc1cc(OC)c(C2CCCC(=O)N2Cc2ccc(OC(F)(F)F)cc2)c(OC)c1
InChIKey: HJECQBRQQKEBMC-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 439.43, ALogP 4.86, HBA 5, HBD 0, PSA 57.23, QED 0.62
Compound (SMILES): COc1cc(OC)c(C2CCCCN2Cc2ccc(OC(F)(F)F)cc2)c(OC)c1
InChIKey: WYFIZSORIHXCIL-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 425.45, ALogP 5.34, HBA 5, HBD 0, PSA 40.16, QED 0.6
Compound (SMILES): COc1cccc(OC)c1C1CCCC(=O)N1Cc1ccccc1
InChIKey: NBJKYSYCMBMYPD-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 2423 nM (pChEMBL 5.619999885559082)
Descriptors: MW 325.41, ALogP 3.96, HBA 3, HBD 0, PSA 38.77, QED 0.84
Compound (SMILES): COc1cccc(OC)c1C1CCCC(=O)N1c1ccccc1
InChIKey: RBXLLLSMEMUIRH-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.38, ALogP 3.96, HBA 3, HBD 0, PSA 38.77, QED 0.86
Compound (SMILES): COc1cccc(OC)c1C1CCCC(=O)N1CCc1ccccc1
InChIKey: FESLIGOBQLHOGH-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 9704 nM (pChEMBL 5.010000228881836)
Descriptors: MW 339.44, ALogP 4, HBA 3, HBD 0, PSA 38.77, QED 0.8
Compound (SMILES): COc1cccc(OC)c1C1CCCC(=O)N1C(C)c1ccc(OC(F)(F)F)cc1
InChIKey: HJVDPZHVBGLZSD-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 423.43, ALogP 5.42, HBA 4, HBD 0, PSA 48, QED 0.62
Compound (SMILES): COc1cccc(OC)c1C1CCCC(=O)N1Cc1cccc(OC(F)(F)F)c1
InChIKey: IIVWPEBDJNADDC-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 409.4, ALogP 4.86, HBA 4, HBD 0, PSA 48, QED 0.68
Compound (SMILES): CCCOc1ccc(CN2C(=O)CCCC2c2c(OC)cccc2OC)cc1
InChIKey: TVKIFJXIZXJTCQ-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 383.49, ALogP 4.75, HBA 4, HBD 0, PSA 48, QED 0.66
Compound (SMILES): COc1cccc(OC)c1C1CCCC(=O)N1Cc1ccc(Oc2ccccc2)cc1
InChIKey: JIGAHDXVFLETEY-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 531 nM (pChEMBL 6.28000020980835)
Descriptors: MW 417.51, ALogP 5.75, HBA 4, HBD 0, PSA 48, QED 0.49
Compound (SMILES): COc1cccc(OC)c1C1CCCC(=O)N1Cc1cccc(Oc2ccccc2)c1
InChIKey: LBXKVIGIHUOZPR-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 417.51, ALogP 5.75, HBA 4, HBD 0, PSA 48, QED 0.49
Compound (SMILES): COc1cccc(OC)c1C1CCCC(=O)N1Cc1ccc(-c2ccccc2)cc1
InChIKey: UZOWSDQSAIZVCO-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 1086 nM (pChEMBL 5.960000038146973)
Descriptors: MW 401.51, ALogP 5.62, HBA 3, HBD 0, PSA 38.77, QED 0.54
Compound (SMILES): COc1cccc(OC)c1C1CCCC(=O)N1Cc1cccc(-c2ccccc2)c1
InChIKey: APXVOQGYSIFTDK-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 401.51, ALogP 5.62, HBA 3, HBD 0, PSA 38.77, QED 0.54
Compound (SMILES): COc1cccc(OC)c1C1CCCC(=O)N1Cc1ccccc1-c1ccccc1
InChIKey: ZWOQLGWLYDNBKG-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 401.51, ALogP 5.62, HBA 3, HBD 0, PSA 38.77, QED 0.54
Compound (SMILES): COc1cccc(OC)c1C1CCCC(=O)N1Cc1ccc2ccccc2c1
InChIKey: OTTGQGPWYRHAGG-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 375.47, ALogP 5.11, HBA 3, HBD 0, PSA 38.77, QED 0.62
Compound (SMILES): COc1ccc(-c2ccccc2N2CCN(CCCCCC(=O)NCc3ccc(F)nc3)CC2)cc1
InChIKey: SIMROTNFANMSHL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-CT from human 5HT7 receptor transfected in HEK293 cells after 60 mins
Measurement: Ki = 3.82 nM (pChEMBL 8.420000076293945)
Descriptors: MW 490.62, ALogP 4.9, HBA 5, HBD 1, PSA 57.7, QED 0.31
Compound (SMILES): COc1ccc(-c2ccccc2N2CCN(CCOCCC(=O)NCc3ccc(F)nc3)CC2)cc1
InChIKey: MDEUQQCHGQKBNS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-CT from human 5HT7 receptor transfected in HEK293 cells after 60 mins
Measurement: Ki = 34.5 nM (pChEMBL 7.460000038146973)
Descriptors: MW 492.6, ALogP 3.74, HBA 6, HBD 1, PSA 66.93, QED 0.33
Compound (SMILES): Cc1ccccc1-c1ccccc1N1CCN(CCOCCC(=O)NCc2ccc(F)nc2)CC1
InChIKey: GHERODDCXNXPIY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-CT from human 5HT7 receptor transfected in HEK293 cells after 60 mins
Measurement: Ki = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 476.6, ALogP 4.04, HBA 5, HBD 1, PSA 57.7, QED 0.35
Compound (SMILES): COc1ccccc1-c1cccc(N2CCN(CCOCCC(=O)NCc3ccc(F)nc3)CC2)c1
InChIKey: BJVXUJCYUYVLDD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-CT from human 5HT7 receptor transfected in HEK293 cells after 60 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 492.6, ALogP 3.74, HBA 6, HBD 1, PSA 66.93, QED 0.33
Compound (SMILES): O=C(CCOCCN1CCN(c2ccccc2-c2ccc(F)cc2)CC1)NCc1ccc(F)nc1
InChIKey: XTFPQDSGHLRSPK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-CT from human 5HT7 receptor transfected in HEK293 cells after 60 mins
Measurement: Ki = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 480.56, ALogP 3.87, HBA 5, HBD 1, PSA 57.7, QED 0.35
Compound (SMILES): COc1ccc(CNC(=O)CCOCCN2CCN(c3ccccc3-c3ccccc3C)CC2)cc1
InChIKey: DMQUHZAYPOZSTL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-CT from human 5HT7 receptor transfected in HEK293 cells after 60 mins
Measurement: Ki = 33.4 nM (pChEMBL 7.480000019073486)
Descriptors: MW 487.64, ALogP 4.52, HBA 5, HBD 1, PSA 54.04, QED 0.4
Compound (SMILES): COc1ccc(CNC(=O)CCOCCN2CCN(c3cccc(-c4ccccc4OC)c3)CC2)cc1
InChIKey: DUYJJXGRECSQOB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-CT from human 5HT7 receptor transfected in HEK293 cells after 60 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 503.64, ALogP 4.22, HBA 6, HBD 1, PSA 63.27, QED 0.37
Compound (SMILES): COc1ccc(CNC(=O)CCOCCN2CCN(c3ccccc3-c3ccc(F)cc3)CC2)cc1
InChIKey: VRWVSOMLMPDDFC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-CT from human 5HT7 receptor transfected in HEK293 cells after 60 mins
Measurement: Ki = 45.2 nM (pChEMBL 7.340000152587891)
Descriptors: MW 491.61, ALogP 4.35, HBA 5, HBD 1, PSA 54.04, QED 0.4
Compound (SMILES): O=C(CCCCCN1CCN(c2ncccc2-c2ccncc2)CC1)NCc1ccc(F)nc1
InChIKey: YFULEWNHRCMJDA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-CT from human 5HT7 receptor transfected in HEK293 cells after 60 mins
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 462.57, ALogP 3.68, HBA 6, HBD 1, PSA 74.25, QED 0.37
Compound (SMILES): O=C(CCCCCN1CCN(c2cccnc2-c2ccncc2)CC1)NCc1ccc(F)nc1
InChIKey: XPDKHKTWWCPOKI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-CT from human 5HT7 receptor transfected in HEK293 cells after 60 mins
Measurement: Ki = 66.7 nM (pChEMBL 7.179999828338623)
Descriptors: MW 462.57, ALogP 3.68, HBA 6, HBD 1, PSA 74.25, QED 0.37
Compound (SMILES): COc1ccc(CNC(=O)CCCCCN2CCN(c3ncccc3-c3ccncc3)CC2)cc1
InChIKey: CWIFGIQTYBBWKF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-CT from human 5HT7 receptor transfected in HEK293 cells after 60 mins
Measurement: Ki = 26.1 nM (pChEMBL 7.579999923706055)
Descriptors: MW 473.62, ALogP 4.15, HBA 6, HBD 1, PSA 70.59, QED 0.42
Compound (SMILES): COc1ccc(CNC(=O)CCCCCN2CCN(c3cccnc3-c3ccncc3)CC2)cc1
InChIKey: JUOUUULXTYQMPT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-CT from human 5HT7 receptor transfected in HEK293 cells after 60 mins
Measurement: Ki = 64.2 nM (pChEMBL 7.190000057220459)
Descriptors: MW 473.62, ALogP 4.15, HBA 6, HBD 1, PSA 70.59, QED 0.42
Compound (SMILES): COC(=O)CNC(=O)C(=O)c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccccc12
InChIKey: LCXYLIPRSBIJIR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) using arachidonic acid as substrate after 5 mins by EIA in presence of pig liver esterase
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 414.44, ALogP 1.66, HBA 7, HBD 1, PSA 111.54, QED 0.37
Compound (SMILES): COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C(=O)c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccccc12
InChIKey: VGSKHFCMGREMKD-RUZDIDTESA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) using arachidonic acid as substrate after 5 mins by EIA in presence of pig liver esterase
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 543.6, ALogP 3.75, HBA 7, HBD 2, PSA 127.33, QED 0.17
Compound (SMILES): COC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)C(=O)c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccccc12
InChIKey: PFZCXQHRPXBXTI-HXUWFJFHSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) using arachidonic acid as substrate after 5 mins by EIA in presence of pig liver esterase
Measurement: IC50 = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 494.53, ALogP 1.99, HBA 8, HBD 2, PSA 140.22, QED 0.22
Compound (SMILES): COC(=O)CC[C@@H](NC(=O)C(=O)c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccccc12)C(=O)OC
InChIKey: KVBMVFBQTPCVFF-LJQANCHMSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) using arachidonic acid as substrate after 5 mins by EIA in presence of pig liver esterase
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 500.53, ALogP 1.98, HBA 9, HBD 1, PSA 137.84, QED 0.27
Compound (SMILES): COC(=O)[C@H]1CCCN1C(=O)C(=O)c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccccc12
InChIKey: LKPDYIDWRMNYMP-HXUWFJFHSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) using arachidonic acid as substrate after 5 mins by EIA in presence of pig liver esterase
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 454.5, ALogP 2.53, HBA 7, HBD 0, PSA 102.75, QED 0.33