lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc2c1CCN2C(=O)Cc1nc(N2CCOCC2)cc(=O)[nH]1
InChIKey: BIXKKBQECSTCMN-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibitory Assay: This test is based on measuring the expression of the AKT protein phosphorylated on serine 473 (P-AKT-S473), in the PC3 human prostate carcinoma line, by means of the technique based on a sandwich immunoassay using the MSD Multi-spot Biomarker Detection kit from Meso Scale Discovery: phospho-Akt (Ser473) whole cell lysate kit (#K151CAD) or phospho-Akt (Ser473)/Total Akt whole cell lysate kit (#K15100D). The primary antibody specific for P-AKT-S473 (Kit #K151CAD) is coated on to an electrode in each well of the 96-well plates of the MSD, kit: after the addition of a protein lysate to each well, the signal is visualised by adding a secondary detection antibody labelled with an electrochemoluminescent compound. The procedure followed is that described in the kit.On day 1, the PC3 cells are seeded into 96-well plates (TPP, #92096) at the concentration of 35 000 cells/well in 200 ul of DMEM medium (DMEM Gibco #11960-044) containing 10% of foetal calf serum (FCS Gibco, #10500-056).
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 370.41, ALogP 0.75, HBA 6, HBD 1, PSA 87.76, QED 0.85
Compound (SMILES): O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)N1CCc2c1cccc2C(F)(F)F
InChIKey: JVFSDXQBBQIWBM-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Sandwich Immunoassay: This test is based on measurement of the expression of AKT protein phosphorylated on serine 473 (P-AKT-S473) in the PC3 human prostate carcinoma line, by the technique based on a sandwich immunoassay using the Kit MSD Multi-spot Biomarker Detection of Meso Scale Discovery: phospho-Akt kits (Ser473) whole cell lysate (# K151 CAD) or phospho-Akt (Ser473) / Akt whole cell lysate Total (# K15100D). The primary antibody specific for P-AKT-S473 (Kit # K151 CAD) is coated onto an electrode in each well of 96-well plates of the MSD kit: after adding a protein lysate in each well, the revelation of the signal done by the addition of a secondary antibody labeled with an electrochemiluminescent detection compound. The procedure is described in the kit.On day 1, the PC3 cells are inoculated in 96-well plates (TPP # 92096) at a concentration of 35000 cells / well in 200 uL DMEM medium (DMEM Gibco # 1 1960-044) containing 10% fetal calf serum (FBS Gibco, # 10500-056) and 1% glutamine.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 408.38, ALogP 1.76, HBA 5, HBD 1, PSA 78.53, QED 0.84
Compound (SMILES): O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)N1CCc2c(OC(F)(F)F)cccc21
InChIKey: NWRXYTMCKVBTKP-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Sandwich Immunoassay: This test is based on measurement of the expression of AKT protein phosphorylated on serine 473 (P-AKT-S473) in the PC3 human prostate carcinoma line, by the technique based on a sandwich immunoassay using the Kit MSD Multi-spot Biomarker Detection of Meso Scale Discovery: phospho-Akt kits (Ser473) whole cell lysate (# K151 CAD) or phospho-Akt (Ser473) / Akt whole cell lysate Total (# K15100D). The primary antibody specific for P-AKT-S473 (Kit # K151 CAD) is coated onto an electrode in each well of 96-well plates of the MSD kit: after adding a protein lysate in each well, the revelation of the signal done by the addition of a secondary antibody labeled with an electrochemiluminescent detection compound. The procedure is described in the kit.On day 1, the PC3 cells are inoculated in 96-well plates (TPP # 92096) at a concentration of 35000 cells / well in 200 uL DMEM medium (DMEM Gibco # 1 1960-044) containing 10% fetal calf serum (FBS Gibco, # 10500-056) and 1% glutamine.
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 424.38, ALogP 1.64, HBA 6, HBD 1, PSA 87.76, QED 0.8
Compound (SMILES): O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)N1CCc2c(-c3ccccc3)cccc21
InChIKey: WBLYYZMOJFRKFU-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Sandwich Immunoassay: This test is based on measurement of the expression of AKT protein phosphorylated on serine 473 (P-AKT-S473) in the PC3 human prostate carcinoma line, by the technique based on a sandwich immunoassay using the Kit MSD Multi-spot Biomarker Detection of Meso Scale Discovery: phospho-Akt kits (Ser473) whole cell lysate (# K151 CAD) or phospho-Akt (Ser473) / Akt whole cell lysate Total (# K15100D). The primary antibody specific for P-AKT-S473 (Kit # K151 CAD) is coated onto an electrode in each well of 96-well plates of the MSD kit: after adding a protein lysate in each well, the revelation of the signal done by the addition of a secondary antibody labeled with an electrochemiluminescent detection compound. The procedure is described in the kit.On day 1, the PC3 cells are inoculated in 96-well plates (TPP # 92096) at a concentration of 35000 cells / well in 200 uL DMEM medium (DMEM Gibco # 1 1960-044) containing 10% fetal calf serum (FBS Gibco, # 10500-056) and 1% glutamine.
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 416.48, ALogP 2.41, HBA 5, HBD 1, PSA 78.53, QED 0.71
Compound (SMILES): O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)N1CCc2c(-c3ccccn3)cccc21
InChIKey: QYWBMAVBPPCNAD-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Sandwich Immunoassay: This test is based on measurement of the expression of AKT protein phosphorylated on serine 473 (P-AKT-S473) in the PC3 human prostate carcinoma line, by the technique based on a sandwich immunoassay using the Kit MSD Multi-spot Biomarker Detection of Meso Scale Discovery: phospho-Akt kits (Ser473) whole cell lysate (# K151 CAD) or phospho-Akt (Ser473) / Akt whole cell lysate Total (# K15100D). The primary antibody specific for P-AKT-S473 (Kit # K151 CAD) is coated onto an electrode in each well of 96-well plates of the MSD kit: after adding a protein lysate in each well, the revelation of the signal done by the addition of a secondary antibody labeled with an electrochemiluminescent detection compound. The procedure is described in the kit.On day 1, the PC3 cells are inoculated in 96-well plates (TPP # 92096) at a concentration of 35000 cells / well in 200 uL DMEM medium (DMEM Gibco # 1 1960-044) containing 10% fetal calf serum (FBS Gibco, # 10500-056) and 1% glutamine.
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 417.47, ALogP 1.8, HBA 6, HBD 1, PSA 91.42, QED 0.7
Compound (SMILES): O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)N1CCc2c(-c3cccnc3)cccc21
InChIKey: GXZTVBBVCJUSKC-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Sandwich Immunoassay: This test is based on measurement of the expression of AKT protein phosphorylated on serine 473 (P-AKT-S473) in the PC3 human prostate carcinoma line, by the technique based on a sandwich immunoassay using the Kit MSD Multi-spot Biomarker Detection of Meso Scale Discovery: phospho-Akt kits (Ser473) whole cell lysate (# K151 CAD) or phospho-Akt (Ser473) / Akt whole cell lysate Total (# K15100D). The primary antibody specific for P-AKT-S473 (Kit # K151 CAD) is coated onto an electrode in each well of 96-well plates of the MSD kit: after adding a protein lysate in each well, the revelation of the signal done by the addition of a secondary antibody labeled with an electrochemiluminescent detection compound. The procedure is described in the kit.On day 1, the PC3 cells are inoculated in 96-well plates (TPP # 92096) at a concentration of 35000 cells / well in 200 uL DMEM medium (DMEM Gibco # 1 1960-044) containing 10% fetal calf serum (FBS Gibco, # 10500-056) and 1% glutamine.
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 417.47, ALogP 1.8, HBA 6, HBD 1, PSA 91.42, QED 0.7
Compound (SMILES): O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)N1CCc2c(-c3ccncc3)cccc21
InChIKey: QFOFHWPQHOESHM-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Sandwich Immunoassay: This test is based on measurement of the expression of AKT protein phosphorylated on serine 473 (P-AKT-S473) in the PC3 human prostate carcinoma line, by the technique based on a sandwich immunoassay using the Kit MSD Multi-spot Biomarker Detection of Meso Scale Discovery: phospho-Akt kits (Ser473) whole cell lysate (# K151 CAD) or phospho-Akt (Ser473) / Akt whole cell lysate Total (# K15100D). The primary antibody specific for P-AKT-S473 (Kit # K151 CAD) is coated onto an electrode in each well of 96-well plates of the MSD kit: after adding a protein lysate in each well, the revelation of the signal done by the addition of a secondary antibody labeled with an electrochemiluminescent detection compound. The procedure is described in the kit.On day 1, the PC3 cells are inoculated in 96-well plates (TPP # 92096) at a concentration of 35000 cells / well in 200 uL DMEM medium (DMEM Gibco # 1 1960-044) containing 10% fetal calf serum (FBS Gibco, # 10500-056) and 1% glutamine.
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 417.47, ALogP 1.8, HBA 6, HBD 1, PSA 91.42, QED 0.7
Compound (SMILES): Cn1c(CC(=O)N2CCc3ccccc32)nc(N2CCOCC2)cc1=O
InChIKey: DALZLCXHMHOFAJ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibitory Assay: This test is based on measuring the expression of the AKT protein phosphorylated on serine 473 (P-AKT-S473), in the PC3 human prostate carcinoma line, by means of the technique based on a sandwich immunoassay using the MSD Multi-spot Biomarker Detection kit from Meso Scale Discovery: phospho-Akt (Ser473) whole cell lysate kit (#K151CAD) or phospho-Akt (Ser473)/Total Akt whole cell lysate kit (#K15100D). The primary antibody specific for P-AKT-S473 (Kit #K151CAD) is coated on to an electrode in each well of the 96-well plates of the MSD, kit: after the addition of a protein lysate to each well, the signal is visualised by adding a secondary detection antibody labelled with an electrochemoluminescent compound. The procedure followed is that described in the kit.On day 1, the PC3 cells are seeded into 96-well plates (TPP, #92096) at the concentration of 35 000 cells/well in 200 ul of DMEM medium (DMEM Gibco #11960-044) containing 10% of foetal calf serum (FCS Gibco, #10500-056).
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 354.41, ALogP 0.75, HBA 6, HBD 0, PSA 67.67, QED 0.81
Compound (SMILES): CC1CN(C(=O)Cc2nc(N3CCOCC3)cc(=O)[nH]2)c2ccccc21
InChIKey: CBPIBWZOJGKQSF-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibitory Assay: This test is based on measuring the expression of the AKT protein phosphorylated on serine 473 (P-AKT-S473), in the PC3 human prostate carcinoma line, by means of the technique based on a sandwich immunoassay using the MSD Multi-spot Biomarker Detection kit from Meso Scale Discovery: phospho-Akt (Ser473) whole cell lysate kit (#K151CAD) or phospho-Akt (Ser473)/Total Akt whole cell lysate kit (#K15100D). The primary antibody specific for P-AKT-S473 (Kit #K151CAD) is coated on to an electrode in each well of the 96-well plates of the MSD, kit: after the addition of a protein lysate to each well, the signal is visualised by adding a secondary detection antibody labelled with an electrochemoluminescent compound. The procedure followed is that described in the kit.On day 1, the PC3 cells are seeded into 96-well plates (TPP, #92096) at the concentration of 35 000 cells/well in 200 ul of DMEM medium (DMEM Gibco #11960-044) containing 10% of foetal calf serum (FCS Gibco, #10500-056).
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 354.41, ALogP 1.3, HBA 5, HBD 1, PSA 78.53, QED 0.9
Compound (SMILES): CC1(C)CN(C(=O)Cc2nc(N3CCOCC3)cc(=O)[nH]2)c2ccccc21
InChIKey: SONKMXSQGHFTFK-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Sandwich Immunoassay: This test is based on measurement of the expression of AKT protein phosphorylated on serine 473 (P-AKT-S473) in the PC3 human prostate carcinoma line, by the technique based on a sandwich immunoassay using the Kit MSD Multi-spot Biomarker Detection of Meso Scale Discovery: phospho-Akt kits (Ser473) whole cell lysate (# K151 CAD) or phospho-Akt (Ser473) / Akt whole cell lysate Total (# K15100D). The primary antibody specific for P-AKT-S473 (Kit # K151 CAD) is coated onto an electrode in each well of 96-well plates of the MSD kit: after adding a protein lysate in each well, the revelation of the signal done by the addition of a secondary antibody labeled with an electrochemiluminescent detection compound. The procedure is described in the kit.On day 1, the PC3 cells are inoculated in 96-well plates (TPP # 92096) at a concentration of 35000 cells / well in 200 uL DMEM medium (DMEM Gibco # 1 1960-044) containing 10% fetal calf serum (FBS Gibco, # 10500-056) and 1% glutamine.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 368.44, ALogP 1.47, HBA 5, HBD 1, PSA 78.53, QED 0.89
Compound (SMILES): C[C@H]1Cc2ccccc2N1C(=O)Cc1nc(N2CCOCC2)cc(=O)[nH]1
InChIKey: UAXHPOBBKRWJGA-ZDUSSCGKSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.41, ALogP 1.13, HBA 5, HBD 1, PSA 78.53, QED 0.89
Compound (SMILES): C[C@@H]1Cc2ccccc2N1C(=O)Cc1nc(N2CCOCC2)cc(=O)[nH]1
InChIKey: UAXHPOBBKRWJGA-CYBMUJFWSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Sandwich Immunoassay: This test is based on measurement of the expression of AKT protein phosphorylated on serine 473 (P-AKT-S473) in the PC3 human prostate carcinoma line, by the technique based on a sandwich immunoassay using the Kit MSD Multi-spot Biomarker Detection of Meso Scale Discovery: phospho-Akt kits (Ser473) whole cell lysate (# K151 CAD) or phospho-Akt (Ser473) / Akt whole cell lysate Total (# K15100D). The primary antibody specific for P-AKT-S473 (Kit # K151 CAD) is coated onto an electrode in each well of 96-well plates of the MSD kit: after adding a protein lysate in each well, the revelation of the signal done by the addition of a secondary antibody labeled with an electrochemiluminescent detection compound. The procedure is described in the kit.On day 1, the PC3 cells are inoculated in 96-well plates (TPP # 92096) at a concentration of 35000 cells / well in 200 uL DMEM medium (DMEM Gibco # 1 1960-044) containing 10% fetal calf serum (FBS Gibco, # 10500-056) and 1% glutamine.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 354.41, ALogP 1.13, HBA 5, HBD 1, PSA 78.53, QED 0.89
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: Inhibition of N-terminal His6-tagged human platelet 12-LOX using arachidonic acid as substrate by UV-vis spectrophotometric analysis
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 441.53, ALogP 4.42, HBA 7, HBD 3, PSA 100.55, QED 0.39
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 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Modulation of human Nav1.4 in open-inactivated 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 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Modulation of human Nav1.4 in open-inactivated 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 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Modulation of human Nav1.4 in open-inactivated 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 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Modulation of human Nav1.4 in open-inactivated 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 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Modulation of human Nav1.4 in open-inactivated 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 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Modulation of human Nav1.4 in open-inactivated 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 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Modulation of human Nav1.4 in open-inactivated state assessed as inhibition of inward current after 4 mins by whole-cell electrophysiology
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
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 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Modulation of human Nav1.4 in open-inactivated 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 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Modulation of human Nav1.4 in open-inactivated 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 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Modulation of human Nav1.4 in open-inactivated state assessed as inhibition of inward current after 4 mins by whole-cell electrophysiology
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
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 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Modulation of human Nav1.4 in open-inactivated 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 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Modulation of human Nav1.4 in open-inactivated 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 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Modulation of human Nav1.4 in open-inactivated state assessed as inhibition of inward current after 4 mins by whole-cell electrophysiology
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
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 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Modulation of human Nav1.4 in open-inactivated state assessed as inhibition of inward current after 4 mins by whole-cell electrophysiology
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
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 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Modulation of human Nav1.4 in open-inactivated 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 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Modulation of human Nav1.4 in open-inactivated 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 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Modulation of human Nav1.4 in open-inactivated 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 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Modulation of human Nav1.4 in open-inactivated 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 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Modulation of human Nav1.4 in open-inactivated 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 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Modulation of human Nav1.4 in open-inactivated 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 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Modulation of human Nav1.4 in open-inactivated 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 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Modulation of human Nav1.4 in open-inactivated state assessed as inhibition of inward current after 4 mins by whole-cell electrophysiology
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 367.41, ALogP 3.5, HBA 6, HBD 3, PSA 115.03, QED 0.66
Compound (SMILES): COc1cccc(OC)c1C1CCCC(=O)N1Cc1ccc2ccccc2n1
InChIKey: ADMREWYBXXZUMI-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 = 1418 nM (pChEMBL 5.849999904632568)
Descriptors: MW 376.46, ALogP 4.51, HBA 4, HBD 0, PSA 51.66, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1
InChIKey: NGYUNTRTFWIHLQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki = 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 375.36, ALogP 1.08, HBA 6, HBD 1, PSA 140.68, QED 0.47
Compound (SMILES): O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)N1CCc2c(F)cccc21
InChIKey: NNXWAJVWAVPAPZ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Sandwich Immunoassay: This test is based on measurement of the expression of AKT protein phosphorylated on serine 473 (P-AKT-S473) in the PC3 human prostate carcinoma line, by the technique based on a sandwich immunoassay using the Kit MSD Multi-spot Biomarker Detection of Meso Scale Discovery: phospho-Akt kits (Ser473) whole cell lysate (# K151 CAD) or phospho-Akt (Ser473) / Akt whole cell lysate Total (# K15100D). The primary antibody specific for P-AKT-S473 (Kit # K151 CAD) is coated onto an electrode in each well of 96-well plates of the MSD kit: after adding a protein lysate in each well, the revelation of the signal done by the addition of a secondary antibody labeled with an electrochemiluminescent detection compound. The procedure is described in the kit.On day 1, the PC3 cells are inoculated in 96-well plates (TPP # 92096) at a concentration of 35000 cells / well in 200 uL DMEM medium (DMEM Gibco # 1 1960-044) containing 10% fetal calf serum (FBS Gibco, # 10500-056) and 1% glutamine.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 358.37, ALogP 0.88, HBA 5, HBD 1, PSA 78.53, QED 0.88
Compound (SMILES): CC1(C)CN(C(=O)Cc2nc(N3CCOCC3)cc(=O)[nH]2)c2ccccc21
InChIKey: SONKMXSQGHFTFK-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibitory Assay: This test is based on measuring the expression of the AKT protein phosphorylated on serine 473 (P-AKT-S473), in the PC3 human prostate carcinoma line, by means of the technique based on a sandwich immunoassay using the MSD Multi-spot Biomarker Detection kit from Meso Scale Discovery: phospho-Akt (Ser473) whole cell lysate kit (#K151CAD) or phospho-Akt (Ser473)/Total Akt whole cell lysate kit (#K15100D). The primary antibody specific for P-AKT-S473 (Kit #K151CAD) is coated on to an electrode in each well of the 96-well plates of the MSD, kit: after the addition of a protein lysate to each well, the signal is visualised by adding a secondary detection antibody labelled with an electrochemoluminescent compound. The procedure followed is that described in the kit.On day 1, the PC3 cells are seeded into 96-well plates (TPP, #92096) at the concentration of 35 000 cells/well in 200 ul of DMEM medium (DMEM Gibco #11960-044) containing 10% of foetal calf serum (FCS Gibco, #10500-056).
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 368.44, ALogP 1.47, HBA 5, HBD 1, PSA 78.53, QED 0.89
Compound (SMILES): C[C@H]1Cc2ccccc2N1C(=O)Cc1nc(N2CCOCC2)cc(=O)[nH]1
InChIKey: UAXHPOBBKRWJGA-ZDUSSCGKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 354.41, ALogP 1.13, HBA 5, HBD 1, PSA 78.53, QED 0.89
Compound (SMILES): C[C@@H]1Cc2ccccc2N1C(=O)Cc1nc(N2CCOCC2)cc(=O)[nH]1
InChIKey: UAXHPOBBKRWJGA-CYBMUJFWSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Sandwich Immunoassay: This test is based on measurement of the expression of AKT protein phosphorylated on serine 473 (P-AKT-S473) in the PC3 human prostate carcinoma line, by the technique based on a sandwich immunoassay using the Kit MSD Multi-spot Biomarker Detection of Meso Scale Discovery: phospho-Akt kits (Ser473) whole cell lysate (# K151 CAD) or phospho-Akt (Ser473) / Akt whole cell lysate Total (# K15100D). The primary antibody specific for P-AKT-S473 (Kit # K151 CAD) is coated onto an electrode in each well of 96-well plates of the MSD kit: after adding a protein lysate in each well, the revelation of the signal done by the addition of a secondary antibody labeled with an electrochemiluminescent detection compound. The procedure is described in the kit.On day 1, the PC3 cells are inoculated in 96-well plates (TPP # 92096) at a concentration of 35000 cells / well in 200 uL DMEM medium (DMEM Gibco # 1 1960-044) containing 10% fetal calf serum (FBS Gibco, # 10500-056) and 1% glutamine.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 354.41, ALogP 1.13, HBA 5, HBD 1, PSA 78.53, QED 0.89
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: Inhibition of wild type human N-terminal His-tagged 12-LOX using arachidonic acid as substrate by UV-Vis spectroscopy analysis
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 441.53, ALogP 4.42, HBA 7, HBD 3, PSA 100.55, QED 0.39
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 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Modulation of human Nav1.3 in open-inactivated 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 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Modulation of human Nav1.3 in open-inactivated 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 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Modulation of human Nav1.3 in open-inactivated 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 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Modulation of human Nav1.3 in open-inactivated 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 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Modulation of human Nav1.3 in open-inactivated 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 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Modulation of human Nav1.3 in open-inactivated state assessed as inhibition of inward current after 4 mins by whole-cell electrophysiology
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
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 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Modulation of human Nav1.3 in open-inactivated state assessed as inhibition of inward current after 4 mins by whole-cell electrophysiology
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
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 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Modulation of human Nav1.3 in open-inactivated state assessed as inhibition of inward current after 4 mins by whole-cell electrophysiology
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
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 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Modulation of human Nav1.3 in open-inactivated state assessed as inhibition of inward current after 4 mins by whole-cell electrophysiology
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
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 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Modulation of human Nav1.3 in open-inactivated state assessed as inhibition of inward current after 4 mins by whole-cell electrophysiology
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
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 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Modulation of human Nav1.3 in open-inactivated 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 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Modulation of human Nav1.3 in open-inactivated 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 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Modulation of human Nav1.3 in open-inactivated state assessed as inhibition of inward current after 4 mins by whole-cell electrophysiology
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
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 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Modulation of human Nav1.3 in open-inactivated state assessed as inhibition of inward current after 4 mins by whole-cell electrophysiology
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
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 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Modulation of human Nav1.3 in open-inactivated 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 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Modulation of human Nav1.3 in open-inactivated 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 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Modulation of human Nav1.3 in open-inactivated state assessed as inhibition of inward current after 4 mins by whole-cell electrophysiology
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
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 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Modulation of human Nav1.3 in open-inactivated state assessed as inhibition of inward current after 4 mins by whole-cell electrophysiology
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
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 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Modulation of human Nav1.3 in open-inactivated state assessed as inhibition of inward current after 4 mins by whole-cell electrophysiology
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
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 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Modulation of human Nav1.3 in open-inactivated 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 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Modulation of human Nav1.3 in open-inactivated state assessed as inhibition of inward current after 4 mins by whole-cell electrophysiology
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
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 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Modulation of human Nav1.3 in open-inactivated state assessed as inhibition of inward current after 4 mins by whole-cell electrophysiology
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 367.41, ALogP 3.5, HBA 6, HBD 3, PSA 115.03, QED 0.66
Compound (SMILES): COc1cccc(OC)c1C1CCCC(=O)N1Cc1ccc2ccccc2n1
InChIKey: ADMREWYBXXZUMI-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 376.46, ALogP 4.51, HBA 4, HBD 0, PSA 51.66, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1
InChIKey: NGYUNTRTFWIHLQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 375.36, ALogP 1.08, HBA 6, HBD 1, PSA 140.68, QED 0.47
Compound (SMILES): O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)N1CCc2c(F)cccc21
InChIKey: NNXWAJVWAVPAPZ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibitory Assay: This test is based on measuring the expression of the AKT protein phosphorylated on serine 473 (P-AKT-S473), in the PC3 human prostate carcinoma line, by means of the technique based on a sandwich immunoassay using the MSD Multi-spot Biomarker Detection kit from Meso Scale Discovery: phospho-Akt (Ser473) whole cell lysate kit (#K151CAD) or phospho-Akt (Ser473)/Total Akt whole cell lysate kit (#K15100D). The primary antibody specific for P-AKT-S473 (Kit #K151CAD) is coated on to an electrode in each well of the 96-well plates of the MSD, kit: after the addition of a protein lysate to each well, the signal is visualised by adding a secondary detection antibody labelled with an electrochemoluminescent compound. The procedure followed is that described in the kit.On day 1, the PC3 cells are seeded into 96-well plates (TPP, #92096) at the concentration of 35 000 cells/well in 200 ul of DMEM medium (DMEM Gibco #11960-044) containing 10% of foetal calf serum (FCS Gibco, #10500-056).
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 358.37, ALogP 0.88, HBA 5, HBD 1, PSA 78.53, QED 0.88
Compound (SMILES): C[C@H]1Cc2ccccc2N1C(=O)Cc1nc(N2CCOCC2)cc(=O)[nH]1
InChIKey: UAXHPOBBKRWJGA-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta-mediated Akt phosphorylation at S473 in PTEN-deficient human PC3 cells after 0.5 to 2 hrs by Immunoblotting assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 354.41, ALogP 1.13, HBA 5, HBD 1, PSA 78.53, QED 0.89
Compound (SMILES): C[C@@H]1Cc2ccccc2N1C(=O)Cc1nc(N2CCOCC2)cc(=O)[nH]1
InChIKey: UAXHPOBBKRWJGA-CYBMUJFWSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibitory Assay: This test is based on measuring the expression of the AKT protein phosphorylated on serine 473 (P-AKT-S473), in the PC3 human prostate carcinoma line, by means of the technique based on a sandwich immunoassay using the MSD Multi-spot Biomarker Detection kit from Meso Scale Discovery: phospho-Akt (Ser473) whole cell lysate kit (#K151CAD) or phospho-Akt (Ser473)/Total Akt whole cell lysate kit (#K15100D). The primary antibody specific for P-AKT-S473 (Kit #K151CAD) is coated on to an electrode in each well of the 96-well plates of the MSD, kit: after the addition of a protein lysate to each well, the signal is visualised by adding a secondary detection antibody labelled with an electrochemoluminescent compound. The procedure followed is that described in the kit.On day 1, the PC3 cells are seeded into 96-well plates (TPP, #92096) at the concentration of 35 000 cells/well in 200 ul of DMEM medium (DMEM Gibco #11960-044) containing 10% of foetal calf serum (FCS Gibco, #10500-056).
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 354.41, ALogP 1.13, HBA 5, HBD 1, PSA 78.53, QED 0.89
Compound (SMILES): COc1cccc(OC)c1C1CCCC(=O)N1Cc1ccc2ccccc2n1
InChIKey: ADMREWYBXXZUMI-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 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 376.46, ALogP 4.51, HBA 4, HBD 0, PSA 51.66, QED 0.66
Compound (SMILES): CC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1C
InChIKey: GDSQVLMYYCNAGP-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of N-terminal His6X-tagged recombinant human full length casein kinase-2alpha expressed in SF21 cells using BODIPY-FL-RRRDDDSDDD-CONH2 as substrate preincubated for 20 mins measured after 90 mins by mobility shift assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 361.41, ALogP 3.19, HBA 7, HBD 3, PSA 107.14, QED 0.64
Compound (SMILES): CC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1C(C)C
InChIKey: JNBDYNHGRMSSRJ-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of N-terminal His6X-tagged recombinant human full length casein kinase-2alpha expressed in SF21 cells using BODIPY-FL-RRRDDDSDDD-CONH2 as substrate preincubated for 20 mins measured after 90 mins by mobility shift assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 389.46, ALogP 4, HBA 7, HBD 3, PSA 107.14, QED 0.59
Compound (SMILES): CC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1C1CC1
InChIKey: NZAVXDRNAUHQLF-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of N-terminal His6X-tagged recombinant human full length casein kinase-2alpha expressed in SF21 cells using BODIPY-FL-RRRDDDSDDD-CONH2 as substrate preincubated for 20 mins measured after 90 mins by mobility shift assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 387.45, ALogP 3.75, HBA 7, HBD 3, PSA 107.14, QED 0.59