lovingscience/chembl-v37-raw-activities huggingface dataset:
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 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Modulation of human Nav1.7 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(-c2ccc(NC(=O)c3ccco3)cc2)nc1N
InChIKey: UISKLKRCGRFVKZ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Modulation of human Nav1.7 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 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 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Modulation of human Nav1.7 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 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Modulation of human Nav1.7 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): Cl.Nc1nc(-c2cccc(NC(=O)c3cc4ccccc4[nH]3)c2)c[nH]1
InChIKey: CZXUSOHRCNLWLL-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Modulation of human Nav1.7 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 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Modulation of human Nav1.7 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 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Modulation of human Nav1.7 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): Cl.Nc1nc(-c2cccc(NC(=O)c3c[nH]c4ccccc34)c2)c[nH]1
InChIKey: BVGBQFYLRMCMEZ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Modulation of human Nav1.7 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 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 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Modulation of human Nav1.7 in open-inactivated state assessed as inhibition of inward current after 4 mins by whole-cell electrophysiology
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
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 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Modulation of human Nav1.7 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 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Modulation of human Nav1.7 in open-inactivated state assessed as inhibition of inward current after 4 mins by whole-cell electrophysiology
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
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 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Modulation of human Nav1.7 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 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 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Modulation of human Nav1.7 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 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Modulation of human Nav1.7 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 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 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Modulation of human Nav1.7 in open-inactivated state assessed as inhibition of inward current after 4 mins by whole-cell electrophysiology
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
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 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Modulation of human Nav1.7 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): COc1cccc(OC)c1C1CCCC(=O)N1Cc1ccc2ccccc2n1
InChIKey: ADMREWYBXXZUMI-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human transmembrane carbonic anhydrase 12 by stopped-flow CO2 hydration assay
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 375.36, ALogP 1.08, HBA 6, HBD 1, PSA 140.68, QED 0.47
Compound (SMILES): O=S(=O)(c1cccs1)N1CCN(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)CC1
InChIKey: FTXKDYBMOPKENQ-UHFFFAOYSA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07071
Assay: Inhibition of GKRP-GK interaction in rat primary hepatocytes assessed as translocation of GK from nucleus to cytoplasm preincubated for 20 mins followed by glucose addition measured after 40 mins by fluorescence assay
Measurement: EC50 = 3640 nM (pChEMBL 5.440000057220459)
Descriptors: MW 474.45, ALogP 3.57, HBA 5, HBD 1, PSA 60.85, QED 0.69
Compound (SMILES): O=S1(=O)C=Cc2cc(-c3nnnn3-c3ccccc3)ccc2O1
InChIKey: JTEXTXISPSGJGM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 2 after 6 hrs by stopped flow CO2 hydration method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 326.34, ALogP 2.02, HBA 7, HBD 0, PSA 86.97, QED 0.67
Compound (SMILES): CC(C)n1cc2c(Cl)nc(N(C(=O)c3ccccc3)C(=O)c3ccccc3)nc2n1
InChIKey: OYLWRVXTMMKXNA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to human adenosine A3A receptor measured by radioligand-based affinity assay
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 419.87, ALogP 4.55, HBA 6, HBD 0, PSA 80.98, QED 0.36
Compound (SMILES): CCOc1ccc(N2CCN(c3noc(C4(NC(C)=O)CCC4)n3)[C@@H](C)C2)c(C)c1
InChIKey: ZRAMOXHZLIIJGI-INIZCTEOSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human ACC2 assessed as acetylCoA to malonylCoA conversion after 10 mins by LC-MS/MS analysis
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 413.52, ALogP 3.01, HBA 7, HBD 1, PSA 83.73, QED 0.78
Compound (SMILES): Cc1ccc(-c2nn3c(C)nnc3c3ccccc23)cc1NS(C)(=O)=O
InChIKey: ZACGKNYCBHUCNI-UHFFFAOYSA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Displacement of H3K14(Ac) peptide from PB1-5 bromodomain (unknown origin) by AlphaScreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.43, ALogP 2.93, HBA 6, HBD 1, PSA 89.25, QED 0.6
Compound (SMILES): O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)N1CCc2ccccc21
InChIKey: XLUFPHQRHPTDJA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal ploy-His-tagged human PI3Kalpha expressed in baculovirus-infected sf9 cells using PI(4,5)P2 as substrate after 15 mins by HTRF assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 340.38, ALogP 0.74, HBA 5, HBD 1, PSA 78.53, QED 0.89
Compound (SMILES): COCCOc1ccccc1N1CCN(C(=O)C2(Oc3ccc(C(F)(F)F)cc3)CCCN(C(=O)c3cnccc3C(F)(F)F)C2)CC1.Cl
InChIKey: GRGMVSNJGMXWAY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) compound co-incubated with substrate
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 680.65, ALogP 5.55, HBA 7, HBD 0, PSA 84.44, QED 0.22
Compound (SMILES): O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)N1CCc2cc(F)ccc21
InChIKey: LXISESLTVSOLPF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal ploy-His-tagged human PI3Kalpha expressed in baculovirus-infected sf9 cells using PI(4,5)P2 as substrate after 15 mins by HTRF assay
Measurement: IC50 = 426 nM (pChEMBL 6.369999885559082)
Descriptors: MW 358.37, ALogP 0.88, HBA 5, HBD 1, PSA 78.53, QED 0.88
Compound (SMILES): O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)N1CCc2cc(Cl)ccc21
InChIKey: UJUIPZRMKOMRCU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal ploy-His-tagged human PI3Kalpha expressed in baculovirus-infected sf9 cells using PI(4,5)P2 as substrate after 15 mins by HTRF assay
Measurement: IC50 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 374.83, ALogP 1.39, HBA 5, HBD 1, PSA 78.53, QED 0.88
Compound (SMILES): O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)N1CCc2c(F)cccc21
InChIKey: NNXWAJVWAVPAPZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal ploy-His-tagged human PI3Kalpha expressed in baculovirus-infected sf9 cells using PI(4,5)P2 as substrate after 15 mins by HTRF assay
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 358.37, ALogP 0.88, HBA 5, HBD 1, PSA 78.53, QED 0.88
Compound (SMILES): O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)N1CCc2c(Cl)cccc21
InChIKey: IADWZPWKRCWMPE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal ploy-His-tagged human PI3Kalpha expressed in baculovirus-infected sf9 cells using PI(4,5)P2 as substrate after 15 mins by HTRF assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 374.83, ALogP 1.39, HBA 5, HBD 1, PSA 78.53, QED 0.88
Compound (SMILES): O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)N1CCc2c(Br)cccc21
InChIKey: VLUJVXBQLNFVKM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal ploy-His-tagged human PI3Kalpha expressed in baculovirus-infected sf9 cells using PI(4,5)P2 as substrate after 15 mins by HTRF assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 419.28, ALogP 1.5, HBA 5, HBD 1, PSA 78.53, QED 0.82
Compound (SMILES): Cc1cccc2c1CCN2C(=O)Cc1nc(N2CCOCC2)cc(=O)[nH]1
InChIKey: XJNOEUSVGFJGLV-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 354.41, ALogP 1.05, HBA 5, HBD 1, PSA 78.53, QED 0.89
Compound (SMILES): COc1cccc2c1CCN2C(=O)Cc1nc(N2CCOCC2)cc(=O)[nH]1
InChIKey: BIXKKBQECSTCMN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal ploy-His-tagged human PI3Kalpha expressed in baculovirus-infected sf9 cells using PI(4,5)P2 as substrate after 15 mins by HTRF assay
Measurement: IC50 = 2425 nM (pChEMBL 5.619999885559082)
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: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal ploy-His-tagged human PI3Kalpha expressed in baculovirus-infected sf9 cells using PI(4,5)P2 as substrate after 15 mins by HTRF assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
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: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal ploy-His-tagged human PI3Kalpha expressed in baculovirus-infected sf9 cells using PI(4,5)P2 as substrate after 15 mins by HTRF assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
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: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal ploy-His-tagged human PI3Kalpha expressed in baculovirus-infected sf9 cells using PI(4,5)P2 as substrate after 15 mins by HTRF assay
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
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: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal ploy-His-tagged human PI3Kalpha expressed in baculovirus-infected sf9 cells using PI(4,5)P2 as substrate after 15 mins by HTRF assay
Measurement: IC50 = 2375 nM (pChEMBL 5.619999885559082)
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: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal ploy-His-tagged human PI3Kalpha expressed in baculovirus-infected sf9 cells using PI(4,5)P2 as substrate after 15 mins by HTRF assay
Measurement: IC50 = 361 nM (pChEMBL 6.440000057220459)
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: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal ploy-His-tagged human PI3Kalpha expressed in baculovirus-infected sf9 cells using PI(4,5)P2 as substrate after 15 mins by HTRF assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 417.47, ALogP 1.8, HBA 6, HBD 1, PSA 91.42, QED 0.7
Compound (SMILES): CN1CCN(c2cccc3c2CCN3C(=O)Cc2nc(N3CCOCC3)cc(=O)[nH]2)CC1
InChIKey: RWWRRZNPLVRCJF-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 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 438.53, ALogP 0.49, HBA 7, HBD 1, PSA 85.01, QED 0.74
Compound (SMILES): CN1CCN(Cc2cccc3c2CCN3C(=O)Cc2nc(N3CCOCC3)cc(=O)[nH]2)CC1
InChIKey: PLOZCOMIWYJHAK-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 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 452.56, ALogP 0.49, HBA 7, HBD 1, PSA 85.01, QED 0.71
Compound (SMILES): Cn1c(CC(=O)N2CCc3ccccc32)nc(N2CCOCC2)cc1=O
InChIKey: DALZLCXHMHOFAJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal ploy-His-tagged human PI3Kalpha expressed in baculovirus-infected sf9 cells using PI(4,5)P2 as substrate after 15 mins by HTRF assay
Measurement: IC50 = 4320 nM (pChEMBL 5.369999885559082)
Descriptors: MW 354.41, ALogP 0.75, HBA 6, HBD 0, PSA 67.67, QED 0.81
Compound (SMILES): CC1Cc2ccccc2N1C(=O)Cc1nc(N2CCOCC2)cc(=O)[nH]1
InChIKey: UAXHPOBBKRWJGA-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 354.41, ALogP 1.13, HBA 5, HBD 1, PSA 78.53, QED 0.89
Compound (SMILES): CC1CN(C(=O)Cc2nc(N3CCOCC3)cc(=O)[nH]2)c2ccccc21
InChIKey: CBPIBWZOJGKQSF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal ploy-His-tagged human PI3Kalpha expressed in baculovirus-infected sf9 cells using PI(4,5)P2 as substrate after 15 mins by HTRF assay
Measurement: IC50 = 2265 nM (pChEMBL 5.639999866485596)
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: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal ploy-His-tagged human PI3Kalpha expressed in baculovirus-infected sf9 cells using PI(4,5)P2 as substrate after 15 mins by HTRF assay
Measurement: IC50 = 5421 nM (pChEMBL 5.269999980926514)
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: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK (unknown origin)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
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: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal ploy-His-tagged human PI3Kalpha expressed in baculovirus-infected sf9 cells using PI(4,5)P2 as substrate after 15 mins by HTRF assay
Measurement: IC50 = 569 nM (pChEMBL 6.25)
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 ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of N-terminal His6-tagged human reticulocyte 15-LOX1 using arachidonic acid as substrate by UV-vis spectrophotometric analysis
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
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: Inhibition of N-terminal His6-tagged human platelet 12-LOX using arachidonic acid as substrate by UV-vis spectrophotometric analysis
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 425.47, ALogP 3.95, HBA 7, HBD 3, PSA 113.69, QED 0.41
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 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 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Modulation of human Nav1.5 in open-inactivated state assessed as inhibition of inward current after 4 mins by whole-cell electrophysiology
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
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 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 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Modulation of human Nav1.5 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 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Modulation of human Nav1.5 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 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Modulation of human Nav1.5 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 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Modulation of human Nav1.5 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(-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 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 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Modulation of human Nav1.5 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 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Modulation of human Nav1.5 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): 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 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 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Modulation of human Nav1.5 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 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Modulation of human Nav1.5 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): 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 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)[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 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 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Modulation of human Nav1.5 in open-inactivated state assessed as inhibition of inward current after 4 mins by whole-cell electrophysiology
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
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 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 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Modulation of human Nav1.5 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 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Modulation of human Nav1.5 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 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Modulation of human Nav1.5 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 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Modulation of human Nav1.5 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 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 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): COc1cccc(OC)c1C1CCCC(=O)N1Cc1ccc2ccccc2n1
InChIKey: ADMREWYBXXZUMI-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human transmembrane carbonic anhydrase 9 by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 375.36, ALogP 1.08, HBA 6, HBD 1, PSA 140.68, QED 0.47
Compound (SMILES): O=S(=O)(c1cccs1)N1CCN(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)CC1
InChIKey: FTXKDYBMOPKENQ-UHFFFAOYSA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q14397
Assay: Inhibition of biotin-tagged human GKRP-fluorescein-tagged human GK interaction preincubated for 20 mins followed by fluorescein-tagged human GK addition measured after 2 to 4 hrs by AlphaScreen assay
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 474.45, ALogP 3.57, HBA 5, HBD 1, PSA 60.85, QED 0.69
Compound (SMILES): O=S1(=O)C=Cc2cc(-c3nnnn3-c3ccccc3)ccc2O1
InChIKey: JTEXTXISPSGJGM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 1 after 6 hrs by stopped flow CO2 hydration method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 326.34, ALogP 2.02, HBA 7, HBD 0, PSA 86.97, QED 0.67
Compound (SMILES): CCOc1ccc(N2CCN(c3noc(C4(NC(C)=O)CCC4)n3)[C@@H](C)C2)c(C)c1
InChIKey: ZRAMOXHZLIIJGI-INIZCTEOSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human ACC1 assessed as acetylCoA to malonylCoA conversion after 10 mins by LC-MS/MS analysis
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 413.52, ALogP 3.01, HBA 7, HBD 1, PSA 83.73, QED 0.78
Compound (SMILES): Cc1ccc(-c2nn3c(C)nnc3c3ccccc23)cc1NS(C)(=O)=O
InChIKey: ZACGKNYCBHUCNI-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF8
Assay: Displacement of H3K14(Ac) peptide from BAZ2B bromodomain (unknown origin) by AlphaScreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.43, ALogP 2.93, HBA 6, HBD 1, PSA 89.25, QED 0.6
Compound (SMILES): O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)N1CCc2ccccc21
InChIKey: XLUFPHQRHPTDJA-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. The phosphorylation of AKT (pAKT) is measured by western blotting in the PC3 human prostate carcinoma line (ATCC CRL-1435), using an antibody that specifically recognises pAKT-S473.On day 1, the PC3 cells are seeded into 6-well plates (TPP, #92006) at the concentration of 0.8x106 cells/well in 1800 ul of DMEM medium (DMEM Gibco #11960-044) containing 10% of foetal calf serum (SVF Gibco, #10500-056) and 1% glutamine (L-Glu Gibco #25030-024), and incubated at 37 C., 5% CO2, overnight.On day 2, the cells are incubated in the presence or absence of the test products for 1 to 2 hours at 37 C. in the presence of 5% CO2. The molecules, diluted in dimethyl sulphoxide (DMSO Sigma #D2650), are added from a 10-times concentrated stock solution, the final percentage of DMSO being 0.1%. The molecules are tested either at a single concentration of less than or equal to 10 uM, or ....
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 340.38, ALogP 0.74, HBA 5, HBD 1, PSA 78.53, QED 0.89
Compound (SMILES): O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)N1CCc2cc(F)ccc21
InChIKey: LXISESLTVSOLPF-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 358.37, ALogP 0.88, HBA 5, HBD 1, PSA 78.53, QED 0.88
Compound (SMILES): O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)N1CCc2cc(Cl)ccc21
InChIKey: UJUIPZRMKOMRCU-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 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 374.83, ALogP 1.39, HBA 5, HBD 1, PSA 78.53, QED 0.88
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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 358.37, ALogP 0.88, HBA 5, HBD 1, PSA 78.53, QED 0.88
Compound (SMILES): O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)N1CCc2c(Cl)cccc21
InChIKey: IADWZPWKRCWMPE-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 374.83, ALogP 1.39, HBA 5, HBD 1, PSA 78.53, QED 0.88
Compound (SMILES): O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)N1CCc2c(Br)cccc21
InChIKey: VLUJVXBQLNFVKM-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 = 1 nM (pChEMBL 9)
Descriptors: MW 419.28, ALogP 1.5, HBA 5, HBD 1, PSA 78.53, QED 0.82