lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCNC(=O)C(c1ccccc1)C1CCN(c2ccc(NC(=O)Nc3c(C)noc3C)cc2F)CC1
InChIKey: TUKLXCGXWVALDB-UHFFFAOYSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP (unknown origin)-mediated triglyceride transfer from donor to acceptor vesicles preincubated for 5 mins followed by enzyme addition by [14C]-counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 493.58, ALogP 5.21, HBA 5, HBD 3, PSA 99.5, QED 0.42
Compound (SMILES): CCN(CC)C(=O)C(c1ccccc1)C1CCN(c2ccc(NC(=O)Nc3c(C)noc3C)cc2F)CC1
InChIKey: HHXQMLIHQFHIJU-UHFFFAOYSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP (unknown origin)-mediated triglyceride transfer from donor to acceptor vesicles preincubated for 5 mins followed by enzyme addition by [14C]-counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 521.64, ALogP 5.94, HBA 5, HBD 2, PSA 90.71, QED 0.38
Compound (SMILES): CCNC(=O)C(c1ccccc1)C1CCN(c2ccc(C(=O)Nc3ccccc3-c3ccccc3)cc2F)CC1
InChIKey: HUUVMCDDBKCLOJ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]PYY from NPY-Y2 receptor in human KAN-TS cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 535.66, ALogP 6.88, HBA 3, HBD 2, PSA 61.44, QED 0.26
Compound (SMILES): COc1cc(Nc2ncc(Cl)c(-c3cc(F)cc(CC#N)c3)n2)ccc1N1CCN(C)CC1
InChIKey: DBXCSUGFLBSBAW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 in human OVCAR3 cells assessed as MEK phosphorylation by TR-FRET assay
Measurement: EC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 466.95, ALogP 4.51, HBA 7, HBD 1, PSA 77.31, QED 0.57
Compound (SMILES): COc1cc(Nc2ncc(Cl)c(-c3cc(Cl)cc(CC#N)c3)n2)ccc1N1CCN(C)CC1
InChIKey: NJAOQMIGMQGBPU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 in human OVCAR3 cells assessed as MEK phosphorylation by TR-FRET assay
Measurement: EC50 = 4720 nM (pChEMBL 5.329999923706055)
Descriptors: MW 483.4, ALogP 5.02, HBA 7, HBD 1, PSA 77.31, QED 0.53
Compound (SMILES): COc1cc(Nc2ncc(Cl)c(-c3cc(Cl)cc(C#N)c3)n2)ccc1N1CCN(C)CC1
InChIKey: JHSXCPVQTSCITM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 in human OVCAR3 cells assessed as MEK phosphorylation by TR-FRET assay
Measurement: EC50 = 39500 nM (pChEMBL 4.400000095367432)
Descriptors: MW 469.38, ALogP 4.83, HBA 7, HBD 1, PSA 77.31, QED 0.57
Compound (SMILES): COc1cc(C#N)cc(-c2nc(Nc3ccc(N4CCN(C)CC4)c(OC)c3)ncc2Cl)c1
InChIKey: LYPJJBGYRGFAOQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 in human OVCAR3 cells assessed as MEK phosphorylation by TR-FRET assay
Measurement: EC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 464.96, ALogP 4.18, HBA 8, HBD 1, PSA 86.54, QED 0.58
Compound (SMILES): COc1cc(Nc2ncc(Cl)c(-c3cccc(C(C)(C)C#N)c3)n2)ccc1N1CCN(C)CC1
InChIKey: JDOMJOMBOYZLKG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 in human OVCAR3 cells assessed as MEK phosphorylation by TR-FRET assay
Measurement: EC50 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 477.01, ALogP 5.1, HBA 7, HBD 1, PSA 77.31, QED 0.53
Compound (SMILES): COc1cc(Nc2ncc(Cl)c(-c3cccc(C(=O)NCC#N)c3)n2)ccc1N1CCN(C)CC1
InChIKey: WTANZLLBRSOYBE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 in human OVCAR3 cells assessed as MEK phosphorylation by TR-FRET assay
Measurement: EC50 = 3790 nM (pChEMBL 5.420000076293945)
Descriptors: MW 491.98, ALogP 3.55, HBA 8, HBD 2, PSA 106.41, QED 0.48
Compound (SMILES): CCOC(=O)c1cccc(-c2nc(Nc3ccc(N4CCN(C)CC4)c(OC)c3)ncc2Cl)c1
InChIKey: ANMMEXVLDZGIOZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 in human OVCAR3 cells assessed as MEK phosphorylation by TR-FRET assay
Measurement: EC50 = 6640 nM (pChEMBL 5.179999828338623)
Descriptors: MW 481.98, ALogP 4.48, HBA 8, HBD 1, PSA 79.82, QED 0.49
Compound (SMILES): COc1cc(Nc2ncc(Cl)c(-c3cccc(C(=O)O)c3)n2)ccc1N1CCN(C)CC1
InChIKey: BNOUWVFOOUWOLD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human recombinant PAK1 using MBP as substrate by scintillation counting analysis in presence of [gamma-32P]ATP
Measurement: IC50 = 5210 nM (pChEMBL 5.28000020980835)
Descriptors: MW 453.93, ALogP 4, HBA 7, HBD 2, PSA 90.82, QED 0.58
Compound (SMILES): COc1cc(Nc2ncc(Cl)c(-c3cccc(NC(C)=O)c3)n2)ccc1N1CCN(C)CC1
InChIKey: LCGPOGPEUQTXLK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human recombinant PAK1 using MBP as substrate by scintillation counting analysis in presence of [gamma-32P]ATP
Measurement: IC50 = 4670 nM (pChEMBL 5.329999923706055)
Descriptors: MW 466.97, ALogP 4.26, HBA 7, HBD 2, PSA 82.62, QED 0.56
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(Cl)c(-c4cccc(CC#N)c4)n3)cc2F)CC1
InChIKey: HJDWTGMIRQXKFE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 in human OVCAR3 cells assessed as MEK phosphorylation by TR-FRET assay
Measurement: EC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 436.92, ALogP 4.5, HBA 6, HBD 1, PSA 68.08, QED 0.63
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(Cl)c(-c4cccc(CC#N)c4)n3)cc2O)CC1
InChIKey: WNJHVJCQNWZLPX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 in human OVCAR3 cells assessed as MEK phosphorylation by TR-FRET assay
Measurement: EC50 = 7990 nM (pChEMBL 5.099999904632568)
Descriptors: MW 434.93, ALogP 4.06, HBA 7, HBD 2, PSA 88.31, QED 0.63
Compound (SMILES): CCOc1cc(Nc2ncc(Cl)c(-c3cccc(CC#N)c3)n2)ccc1N1CCN(C)CC1
InChIKey: RAOHJDZUEDDWGV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 in human OVCAR3 cells assessed as MEK phosphorylation by TR-FRET assay
Measurement: EC50 = 3780 nM (pChEMBL 5.420000076293945)
Descriptors: MW 462.99, ALogP 4.76, HBA 7, HBD 1, PSA 77.31, QED 0.54
Compound (SMILES): COCCOc1cc(Nc2ncc(Cl)c(-c3cccc(CC#N)c3)n2)ccc1N1CCN(C)CC1
InChIKey: KCKDYWFERPXFNA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 in human OVCAR3 cells assessed as MEK phosphorylation by TR-FRET assay
Measurement: EC50 = 9140 nM (pChEMBL 5.039999961853027)
Descriptors: MW 493.01, ALogP 4.38, HBA 8, HBD 1, PSA 86.54, QED 0.44
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(Cl)c(-c4cccc(CC#N)c4)n3)cc2C(=O)O)CC1
InChIKey: XQKDYHDILSOXNK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 in human OVCAR3 cells assessed as MEK phosphorylation by TR-FRET assay
Measurement: EC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 462.94, ALogP 4.06, HBA 7, HBD 2, PSA 105.38, QED 0.56
Compound (SMILES): CCOC(=O)c1cc(Nc2ncc(Cl)c(-c3cccc(CC#N)c3)n2)ccc1N1CCN(C)CC1
InChIKey: MRYXWSRMKBRWDF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 in human OVCAR3 cells assessed as MEK phosphorylation by TR-FRET assay
Measurement: EC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 491, ALogP 4.54, HBA 8, HBD 1, PSA 94.38, QED 0.48
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(Cl)c(-c4cccc(CC#N)c4)n3)cc2C#N)CC1
InChIKey: JTSOHDVEOQCKQO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 in human OVCAR3 cells assessed as MEK phosphorylation by TR-FRET assay
Measurement: EC50 = 27700 nM (pChEMBL 4.559999942779541)
Descriptors: MW 443.94, ALogP 4.23, HBA 7, HBD 1, PSA 91.87, QED 0.63
Compound (SMILES): CNC(=O)c1cc(Nc2ncc(Cl)c(-c3cccc(CC#N)c3)n2)ccc1N1CCN(C)CC1
InChIKey: ODDOXBDADZOQGE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 in human OVCAR3 cells assessed as MEK phosphorylation by TR-FRET assay
Measurement: EC50 = 61300 nM (pChEMBL 4.210000038146973)
Descriptors: MW 475.98, ALogP 3.72, HBA 7, HBD 2, PSA 97.18, QED 0.56
Compound (SMILES): CCN(CC)C(=O)c1cc(Nc2ncc(Cl)c(-c3cccc(CC#N)c3)n2)ccc1N1CCN(C)CC1
InChIKey: MEOWYSKGQKBNMJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 in human OVCAR3 cells assessed as MEK phosphorylation by TR-FRET assay
Measurement: EC50 = 50100 nM (pChEMBL 4.300000190734863)
Descriptors: MW 518.07, ALogP 4.84, HBA 7, HBD 1, PSA 88.39, QED 0.46
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(Cl)c(-c4cccc(CC#N)c4)n3)cc2-c2ncco2)CC1
InChIKey: QSXRGEQOCHJNOT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 in human OVCAR3 cells assessed as MEK phosphorylation by TR-FRET assay
Measurement: EC50 = 39600 nM (pChEMBL 4.400000095367432)
Descriptors: MW 485.98, ALogP 5.01, HBA 8, HBD 1, PSA 94.11, QED 0.41
Compound (SMILES): Cc1cnc(-c2cc(Nc3ncc(Cl)c(-c4cccc(CC#N)c4)n3)ccc2N2CCN(C)CC2)o1
InChIKey: VXKHKPJWTVBJQO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 in human OVCAR3 cells assessed as MEK phosphorylation by TR-FRET assay
Measurement: EC50 = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 500.01, ALogP 5.32, HBA 8, HBD 1, PSA 94.11, QED 0.38
Compound (SMILES): Cc1nnc(-c2cc(Nc3ncc(Cl)c(-c4cccc(CC#N)c4)n3)ccc2N2CCN(C)CC2)o1
InChIKey: LYGWGCZJFVDMES-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human recombinant PAK1 using MBP as substrate by scintillation counting analysis in presence of [gamma-32P]ATP
Measurement: IC50 = 8360 nM (pChEMBL 5.079999923706055)
Descriptors: MW 500.99, ALogP 4.72, HBA 9, HBD 1, PSA 107, QED 0.4
Compound (SMILES): COc1cc(Nc2ncc(Cl)c(-c3cccc(CC#N)c3)n2)ccc1N1CCN(C)C(C)C1
InChIKey: VITDSSKYLOCDAP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 in human OVCAR3 cells assessed as MEK phosphorylation by TR-FRET assay
Measurement: EC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 462.99, ALogP 4.76, HBA 7, HBD 1, PSA 77.31, QED 0.57
Compound (SMILES): COc1cc(Nc2ncc(Br)c(-c3cccc(CC#N)c3)n2)ccc1N1CCN(C)C(C)C1
InChIKey: AHQWIBJDMASYON-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 in human OVCAR3 cells assessed as MEK phosphorylation by TR-FRET assay
Measurement: EC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 507.44, ALogP 4.86, HBA 7, HBD 1, PSA 77.31, QED 0.51
Compound (SMILES): COc1cc(Nc2ncc(Br)c(-c3cccc(CC#N)c3)n2)ccc1N1CCN(C)[C@@H](C)C1
InChIKey: AHQWIBJDMASYON-KRWDZBQOSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 in human OVCAR3 cells assessed as MEK phosphorylation by TR-FRET assay
Measurement: EC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 507.44, ALogP 4.86, HBA 7, HBD 1, PSA 77.31, QED 0.51
Compound (SMILES): COc1cc(Nc2ncc(Br)c(-c3cccc(CC#N)c3)n2)ccc1N1CCN(C)[C@H](C)C1
InChIKey: AHQWIBJDMASYON-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 in human OVCAR3 cells assessed as MEK phosphorylation by TR-FRET assay
Measurement: EC50 = 3590 nM (pChEMBL 5.449999809265137)
Descriptors: MW 507.44, ALogP 4.86, HBA 7, HBD 1, PSA 77.31, QED 0.51
Compound (SMILES): NC1CCC(Nc2nc(NCc3ccc(-c4cccc(F)c4)cc3)c3ncn(C4CCCC4)c3n2)CC1
InChIKey: FGRGIHMOYXKHQO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human recombinant CDK2/Cyclin E expressed in baculovirus infected sf9 cells using histone H1 as substrate
Measurement: IC50 = 33.5 nM (pChEMBL 7.46999979019165)
Descriptors: MW 499.64, ALogP 6.04, HBA 7, HBD 3, PSA 93.68, QED 0.29
Compound (SMILES): NC1CCC(Nc2nc(NCc3ccc(-c4ccco4)cc3)c3ncn(C4CCCC4)c3n2)CC1
InChIKey: GPZDRCFYKXIRRJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human recombinant CDK2/Cyclin E expressed in baculovirus infected sf9 cells using histone H1 as substrate
Measurement: IC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 471.61, ALogP 5.5, HBA 8, HBD 3, PSA 106.82, QED 0.33
Compound (SMILES): NC1CCC(Nc2nc(NCc3ccc(-c4ccoc4)cc3)c3ncn(C4CCCC4)c3n2)CC1
InChIKey: ZAOBNIFNPZSGLG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human recombinant CDK2/Cyclin E expressed in baculovirus infected sf9 cells using histone H1 as substrate
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 471.61, ALogP 5.5, HBA 8, HBD 3, PSA 106.82, QED 0.33
Compound (SMILES): NC1CCC(Nc2nc(NCc3ccc(-c4cccs4)cc3)c3ncn(C4CCCC4)c3n2)CC1
InChIKey: NCKODOSTJWTTSD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human recombinant CDK2/Cyclin E expressed in baculovirus infected sf9 cells using histone H1 as substrate
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 487.68, ALogP 5.96, HBA 8, HBD 3, PSA 93.68, QED 0.3
Compound (SMILES): NC1CCC(Nc2nc(NCc3ccc(-c4ccsc4)cc3)c3ncn(C4CCCC4)c3n2)CC1
InChIKey: OCUPTHMXPAFSDZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human recombinant CDK2/Cyclin E expressed in baculovirus infected sf9 cells using histone H1 as substrate
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 487.68, ALogP 5.96, HBA 8, HBD 3, PSA 93.68, QED 0.3
Compound (SMILES): NC1CCC(Nc2nc(NCc3ccc(-n4cccn4)cc3)c3ncn(C4CCCC4)c3n2)CC1
InChIKey: GGQBPDVGMBFDRL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human recombinant CDK2/Cyclin E expressed in baculovirus infected sf9 cells using histone H1 as substrate
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 471.61, ALogP 4.42, HBA 9, HBD 3, PSA 111.5, QED 0.37
Compound (SMILES): CC(C)(O)CNc1nc(NCc2ccc(-c3ccco3)cc2)c2ncn(C3CCCC3)c2n1
InChIKey: UEBJEAILSHGBPV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human recombinant CDK2/Cyclin E expressed in baculovirus infected sf9 cells using histone H1 as substrate
Measurement: IC50 = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 446.56, ALogP 5, HBA 8, HBD 3, PSA 101.03, QED 0.35
Compound (SMILES): NC1CCC(Nc2nc(NCc3ccc(-c4ccccc4)nc3)c3ncn(C4CCCC4)c3n2)CC1
InChIKey: HARUFAXNYVLWKF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human recombinant CDK2/Cyclin E expressed in baculovirus infected sf9 cells using histone H1 as substrate
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 482.64, ALogP 5.3, HBA 8, HBD 3, PSA 106.57, QED 0.33
Compound (SMILES): Nc1ccccc1-c1ccc(CNc2nc(NC3CCC(N)CC3)nc3c2ncn3C2CCCC2)cn1
InChIKey: BFKCEYQZBNQEGT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human recombinant CDK2/Cyclin E expressed in baculovirus infected sf9 cells using histone H1 as substrate
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 497.65, ALogP 4.88, HBA 9, HBD 4, PSA 132.59, QED 0.27
Compound (SMILES): COc1ccccc1-c1ccc(CNc2nc(NC3CCC(N)CC3)nc3c2ncn3C2CCCC2)cn1
InChIKey: KNVALAXZMVAWCG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human recombinant CDK2/Cyclin E expressed in baculovirus infected sf9 cells using histone H1 as substrate
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 512.66, ALogP 5.31, HBA 9, HBD 3, PSA 115.8, QED 0.29
Compound (SMILES): NC1CCC(Nc2nc(NCc3ccc(-c4cccc(F)c4)nc3)c3ncn(C4CCCC4)c3n2)CC1
InChIKey: AINDQZQBSRTGQF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human recombinant CDK2/Cyclin E expressed in baculovirus infected sf9 cells using histone H1 as substrate
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 500.63, ALogP 5.44, HBA 8, HBD 3, PSA 106.57, QED 0.31
Compound (SMILES): NC1CCC(Nc2nc(NCc3ccc(-c4ccco4)nc3)c3ncn(C4CCCC4)c3n2)CC1
InChIKey: MDEXMDFOZRJJIN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human recombinant CDK2/Cyclin E expressed in baculovirus infected sf9 cells using histone H1 as substrate
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 472.6, ALogP 4.89, HBA 9, HBD 3, PSA 119.71, QED 0.35
Compound (SMILES): NC1CCC(Nc2nc(NCc3ccc(-c4ccoc4)nc3)c3ncn(C4CCCC4)c3n2)CC1
InChIKey: YPWWJCNJBUUFOQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human recombinant CDK2/Cyclin E expressed in baculovirus infected sf9 cells using histone H1 as substrate
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 472.6, ALogP 4.89, HBA 9, HBD 3, PSA 119.71, QED 0.35
Compound (SMILES): NC1CCC(Nc2nc(NCc3ccc(-c4cccs4)nc3)c3ncn(C4CCCC4)c3n2)CC1
InChIKey: AJNPHCMZNHMLAQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human recombinant CDK2/Cyclin E expressed in baculovirus infected sf9 cells using histone H1 as substrate
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 488.67, ALogP 5.36, HBA 9, HBD 3, PSA 106.57, QED 0.32
Compound (SMILES): NC1CCC(Nc2nc(NCc3ccc(-c4ccsc4)nc3)c3ncn(C4CCCC4)c3n2)CC1
InChIKey: ZSROOGUOHWKJKB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human recombinant CDK2/Cyclin E expressed in baculovirus infected sf9 cells using histone H1 as substrate
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 488.67, ALogP 5.36, HBA 9, HBD 3, PSA 106.57, QED 0.32
Compound (SMILES): OC1CCC(Nc2nc(NCc3ccc(-c4ccco4)nc3)c3ncn(C4CCCC4)c3n2)CC1
InChIKey: QRHZLIIXJAOPFU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human recombinant CDK2/Cyclin E expressed in baculovirus infected sf9 cells using histone H1 as substrate
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 473.58, ALogP 4.92, HBA 9, HBD 3, PSA 113.92, QED 0.35
Compound (SMILES): CC(C)(O)CNc1nc(NCc2ccc(-c3ccco3)nc2)c2ncn(C3CCCC3)c2n1
InChIKey: UQACTWBIVHZYNE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human recombinant CDK2/Cyclin E expressed in baculovirus infected sf9 cells using histone H1 as substrate
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 447.54, ALogP 4.39, HBA 9, HBD 3, PSA 113.92, QED 0.36
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1
InChIKey: VERWOWGGCGHDQE-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of NPM-fused ALK (unknown origin) expressed in mouse BAF3 cells after 2 to 3 days by luciferase reporter gene assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 558.15, ALogP 6.36, HBA 8, HBD 3, PSA 105.24, QED 0.28
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1cn2c(c(O)c1=O)C(=O)N1CCCO[C@H]1C2
InChIKey: OHEKQGOBJIKKIF-AWEZNQCLSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of pseudotype HIV1 integrase strand transfer activity assessed as reduction in viral replication in HIV1 infected human CIP4 cells after 2 days by luciferase reporter gene assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 387.37, ALogP 0.83, HBA 6, HBD 2, PSA 100.87, QED 0.81
Compound (SMILES): C[C@@H]1CCN2C(=O)c3c(O)c(=O)c(C(=O)NCc4ccc(F)cc4)cn3C[C@@H]2O1
InChIKey: QTVLSOWPEAPRIT-ABAIWWIYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity using [3H]-DNA as substrate preincubated for 60 mins prior to substrate addition measured after 25 to 45 mins
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 401.39, ALogP 1.21, HBA 6, HBD 2, PSA 100.87, QED 0.81
Compound (SMILES): CCCCCCNC(=O)Nc1cc(-c2ccc(Cl)c(Cl)c2)sc1C(=O)O
InChIKey: OOBKQRYHDXDWPQ-UHFFFAOYSA-N
Target: Energy-coupling factor transporter transmembrane protein EcfT (SINGLE PROTEIN), Lactobacillus casei
UniProt: A0A510WMC0
Assay: Inhibition of Lactobacillus casei ECF-FolT assessed as inhibition of radiolabelled folic acid uptake pre-incubated for 10 mins followed tritium labeled folic acid addition measured after 30 mins by liquid scintillation analysis
Measurement: IC50 = 28500 nM (pChEMBL 4.539999961853027)
Descriptors: MW 415.34, ALogP 6.12, HBA 3, HBD 3, PSA 78.43, QED 0.45
Compound (SMILES): O=C(Nc1ccccc1)Nc1cc(-c2ccc(Cl)c(Cl)c2)sc1C(=O)O
InChIKey: CSQJZRZMNNKABQ-UHFFFAOYSA-N
Target: Energy-coupling factor transporter transmembrane protein EcfT (SINGLE PROTEIN), Lactobacillus casei
UniProt: A0A510WMC0
Assay: Inhibition of Lactobacillus casei ECF-FolT assessed as inhibition of radiolabelled folic acid uptake pre-incubated for 10 mins followed tritium labeled folic acid addition measured after 30 mins by liquid scintillation analysis
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 407.28, ALogP 6.06, HBA 3, HBD 3, PSA 78.43, QED 0.49
Compound (SMILES): O=C(NCc1ccccc1)Nc1cc(-c2ccc(Cl)c(Cl)c2)sc1C(=O)O
InChIKey: YDOHAKZSMYYMRD-UHFFFAOYSA-N
Target: Energy-coupling factor transporter transmembrane protein EcfT (SINGLE PROTEIN), Lactobacillus casei
UniProt: A0A510WMC0
Assay: Inhibition of Lactobacillus casei ECF-FolT assessed as inhibition of radiolabelled folic acid uptake pre-incubated for 10 mins followed tritium labeled folic acid addition measured after 30 mins by liquid scintillation analysis
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 421.31, ALogP 5.74, HBA 3, HBD 3, PSA 78.43, QED 0.49
Compound (SMILES): O=C(NCCc1ccccc1)Nc1cc(-c2ccc(Cl)c(Cl)c2)sc1C(=O)O
InChIKey: OUJITBFNYCRYFM-UHFFFAOYSA-N
Target: Energy-coupling factor transporter transmembrane protein EcfT (SINGLE PROTEIN), Lactobacillus casei
UniProt: A0A510WMC0
Assay: Inhibition of Lactobacillus casei ECF-FolT assessed as inhibition of radiolabelled folic acid uptake pre-incubated for 10 mins followed tritium labeled folic acid addition measured after 30 mins by liquid scintillation analysis
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 435.33, ALogP 5.78, HBA 3, HBD 3, PSA 78.43, QED 0.46
Compound (SMILES): CN(C(=O)Nc1cc(-c2ccc(Cl)c(Cl)c2)sc1C(=O)O)c1ccccc1
InChIKey: IDVVRBAAQKVASM-UHFFFAOYSA-N
Target: Energy-coupling factor transporter transmembrane protein EcfT (SINGLE PROTEIN), Lactobacillus casei
UniProt: A0A510WMC0
Assay: Inhibition of Lactobacillus casei ECF-FolT assessed as inhibition of radiolabelled folic acid uptake pre-incubated for 10 mins followed tritium labeled folic acid addition measured after 30 mins by liquid scintillation analysis
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 421.31, ALogP 6.09, HBA 3, HBD 2, PSA 69.64, QED 0.54
Compound (SMILES): CN(Cc1ccccc1)C(=O)Nc1cc(-c2ccc(Cl)c(Cl)c2)sc1C(=O)O
InChIKey: LAPSIKBBVMYKNM-UHFFFAOYSA-N
Target: Energy-coupling factor transporter transmembrane protein EcfT (SINGLE PROTEIN), Lactobacillus casei
UniProt: A0A510WMC0
Assay: Inhibition of Lactobacillus casei ECF-FolT assessed as inhibition of radiolabelled folic acid uptake pre-incubated for 10 mins followed tritium labeled folic acid addition measured after 30 mins by liquid scintillation analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 435.33, ALogP 6.08, HBA 3, HBD 2, PSA 69.64, QED 0.51
Compound (SMILES): CCN(C(=O)Nc1cc(-c2ccc(Cl)c(Cl)c2)sc1C(=O)O)c1ccccc1
InChIKey: MRLSXOMQUZLUSH-UHFFFAOYSA-N
Target: Energy-coupling factor transporter transmembrane protein EcfT (SINGLE PROTEIN), Lactobacillus casei
UniProt: A0A510WMC0
Assay: Inhibition of Lactobacillus casei ECF-FolT assessed as inhibition of radiolabelled folic acid uptake pre-incubated for 10 mins followed tritium labeled folic acid addition measured after 30 mins by liquid scintillation analysis
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 435.33, ALogP 6.48, HBA 3, HBD 2, PSA 69.64, QED 0.48
Compound (SMILES): CCCN(CCc1ccccc1)C(=O)Nc1cc(-c2ccc(Cl)c(Cl)c2)sc1C(=O)O
InChIKey: XPIUIWJKEDLORV-UHFFFAOYSA-N
Target: Insulin-like growth factor 2 mRNA-binding protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6M1
Assay: Binding affinity to Histidine-tagged IMP-2 (unknown origin) assessed as dissociation constant by fluorescence polarization assay
Measurement: IC50 = 65300 nM (pChEMBL 4.179999828338623)
Descriptors: MW 477.41, ALogP 6.91, HBA 3, HBD 2, PSA 69.64, QED 0.37
Compound (SMILES): CCCCN(C(=O)Nc1cc(-c2ccc(Cl)c(Cl)c2)sc1C(=O)O)c1ccccc1
InChIKey: MSOATEPFHJWOLZ-UHFFFAOYSA-N
Target: Energy-coupling factor transporter transmembrane protein EcfT (SINGLE PROTEIN), Lactobacillus casei
UniProt: A0A510WMC0
Assay: Inhibition of Lactobacillus casei ECF-FolT assessed as inhibition of radiolabelled folic acid uptake pre-incubated for 10 mins followed tritium labeled folic acid addition measured after 30 mins by liquid scintillation analysis
Measurement: IC50 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 463.39, ALogP 7.26, HBA 3, HBD 2, PSA 69.64, QED 0.39
Compound (SMILES): CCN(Cc1ccccc1)C(=O)Nc1cc(-c2ccc(Cl)c(Cl)c2)sc1C(=O)O
InChIKey: KSAXUMBGMINTST-UHFFFAOYSA-N
Target: Energy-coupling factor transporter transmembrane protein EcfT (SINGLE PROTEIN), Lactobacillus casei
UniProt: A0A510WMC0
Assay: Inhibition of Lactobacillus casei ECF-FolT assessed as inhibition of radiolabelled folic acid uptake pre-incubated for 10 mins followed tritium labeled folic acid addition measured after 30 mins by liquid scintillation analysis
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 449.36, ALogP 6.47, HBA 3, HBD 2, PSA 69.64, QED 0.45
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(=O)NC[C@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(N)=O)c1cn(C)c2ccccc12
InChIKey: WHOOTUPVKAOZJV-GIZYWFQPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Activity at Wistar rat mu opioid receptor assessed as inhibition of low-frequency electrically-stimulated vas deferens contraction in presence of naloxone
Measurement: EC50 = 1621.81 nM (pChEMBL 5.789999961853027)
Descriptors: MW 953.25, ALogP 0.45, HBA 12, HBD 11, PSA 310.54, QED 0.02
Compound (SMILES): COc1ccc2[nH]cc([C@H](CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(=O)N[C@@H](CCCCN)C(N)=O)c2c1
InChIKey: AQFOFSMOQYNDBF-NLDSVXPCSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: Activity at Wistar rat NOP receptor assessed as inhibition of low-frequency electrically-stimulated vas deferens contraction in presence of naloxone
Measurement: EC50 = 1659.59 nM (pChEMBL 5.78000020980835)
Descriptors: MW 1042.21
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: DJTZXNBYHIQLGI-DUGSHLAESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Activity at Wistar rat mu opioid receptor assessed as inhibition of low-frequency electrically-stimulated vas deferens contraction in presence of naloxone
Measurement: EC50 = 1148.15 nM (pChEMBL 5.940000057220459)
Descriptors: MW 939.22, ALogP 0.27, HBA 11, HBD 12, PSA 321.4, QED 0.02
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: YROQVQIJRORFAZ-SKGSPYGFSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: Activity at Wistar rat NOP receptor assessed as inhibition of low-frequency electrically-stimulated vas deferens contraction in presence of naloxone
Measurement: EC50 = 6.166 nM (pChEMBL 8.210000038146973)
Descriptors: MW 1012.19
Compound (SMILES): COc1ccnc(Oc2ccc3c(c2)c(=O)ncn3Cc2ccc(F)cc2F)c1C(F)(F)F
InChIKey: KHJKIOVELDJAMF-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 463.36, ALogP 4.94, HBA 6, HBD 0, PSA 66.24, QED 0.39
Compound (SMILES): C[C@H]1CO[C@@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
InChIKey: WCWSTNLSLKSJPK-LKFCYVNXSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity using [3H]-DNA as substrate preincubated for 60 mins prior to substrate addition measured after 25 to 45 mins
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 405.36, ALogP 0.96, HBA 6, HBD 2, PSA 100.87, QED 0.79
Compound (SMILES): Cc1cn([C@H]2C[C@H](O)[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)[nH]c1=O
InChIKey: FZDHVUVGQXVYOP-JIMJEQGWSA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P04183
Assay: Inhibitory effect against phosphorylation of [methyl-3H]dThd by Thymidine Kinase 2 (TK-2)
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 484.55, ALogP 3.5, HBA 6, HBD 2, PSA 93.55, QED 0.39
Compound (SMILES): NC(CCSCCCCC(=O)O)[PH](=O)O
InChIKey: MRPZPBDCJYSASD-UHFFFAOYSA-N
Target: Betaine--homocysteine S-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93088
Assay: Inhibition of human recombinant BHMT using N-methyl-[14C]-betaine/D,L-homocysteine as substrate after 30 mins by scintiillation counting analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 255.28, ALogP 1.12, HBA 4, HBD 3, PSA 100.62, QED 0.42
Compound (SMILES): CC(C)(CCSCCC(N)[PH](=O)O)CC(=O)O
InChIKey: RPTZIMNKTMZHJA-UHFFFAOYSA-N
Target: Betaine--homocysteine S-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93088
Assay: Inhibition of human recombinant BHMT using N-methyl-[14C]-betaine/D,L-homocysteine as substrate after 30 mins by scintiillation counting analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 283.33, ALogP 1.75, HBA 4, HBD 3, PSA 100.62, QED 0.44
Compound (SMILES): O=c1ncn(Cc2c(F)cc(F)cc2F)c2ccc(Oc3cccnc3C(F)(F)F)cc12
InChIKey: VXSMDSMZXIPRTF-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 451.33, ALogP 5.07, HBA 5, HBD 0, PSA 57.01, QED 0.41
Compound (SMILES): O=c1ncn(Cc2c(F)cc(F)cc2F)c2ccc(Oc3ccccc3)cc12
InChIKey: GHEYOGVISLXBDC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 382.34, ALogP 4.65, HBA 4, HBD 0, PSA 44.12, QED 0.52
Compound (SMILES): COc1ccnc(Oc2ccc3c(c2)c(=O)ncn3Cc2c(F)cc(F)cc2F)c1C(F)(F)F
InChIKey: YHNQBDQWYZKMDP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 481.35, ALogP 5.08, HBA 6, HBD 0, PSA 66.24, QED 0.37
Compound (SMILES): Cn1c(C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Br)cn5)n(C)c4c3)CCC2)nc2ccc(/C=C/C(=O)O)cc21
InChIKey: BMAIGAHXAJEULY-UKTHLTGXSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Enzymatic assay with HCV NS5B polymerase D21
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 653.58, ALogP 6.85, HBA 7, HBD 2, PSA 114.93, QED 0.19
Compound (SMILES): Cc1ccc(Cn2cnc(=O)c3cc(Oc4ncccc4C(F)(F)F)ccc32)cc1
InChIKey: RGEVUHVNUBBAQB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 411.38, ALogP 4.96, HBA 5, HBD 0, PSA 57.01, QED 0.48
Compound (SMILES): Cc1ccc(Cn2cnc(=O)c3cc(Oc4ncccc4C(F)(F)F)ccc32)c(F)c1
InChIKey: DIVPJRFDNJMUOR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 429.37, ALogP 5.1, HBA 5, HBD 0, PSA 57.01, QED 0.42
Compound (SMILES): CCC(CC)(c1ccc(O)cc1)c1ccc(O)c(C)c1
InChIKey: VTTANUVAMUFTFI-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at human Gal4-ERbeta assessed as inhibition of 17beta-estradiol-induced effect by reporter gene assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 270.37, ALogP 4.51, HBA 2, HBD 2, PSA 40.46, QED 0.86
Compound (SMILES): CCC(CC)(c1cc(C)c(O)c(C)c1)c1cc(C)c(O)c(C)c1
InChIKey: OJYXCTGERVXAHP-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at human Gal4-ERbeta assessed as inhibition of 17beta-estradiol-induced effect by reporter gene assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 312.45, ALogP 5.44, HBA 2, HBD 2, PSA 40.46, QED 0.79
Compound (SMILES): CCC(CC)(c1ccc(N)c(C)c1)c1ccc(O)c(C)c1
InChIKey: VPXDZYWOCIIVMM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human pSG5-AR assessed as inhibition of dihydrotestosterone-induced effect by reporter gene assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 283.42, ALogP 4.7, HBA 2, HBD 2, PSA 46.25, QED 0.8
Compound (SMILES): CC[Si](CC)(c1ccc(O)c(C)c1)c1ccc(O)c(C)c1
InChIKey: OVIZTZNSIRDYRY-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human pSG5-AR assessed as inhibition of dihydrotestosterone-induced effect by reporter gene assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 300.47
Compound (SMILES): CCCC[Si](CCCC)(c1ccc(O)c(C)c1)c1ccc(O)c(C)c1
InChIKey: OPTVZQBIXJWQAM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human pSG5-AR assessed as inhibition of dihydrotestosterone-induced effect by reporter gene assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 356.58
Compound (SMILES): CCCCC(CCCC)(c1ccc(O)c(CC)c1)c1ccc(O)c(CC)c1
InChIKey: KAVFLUSOBWUDAS-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at human Gal4-ERbeta assessed as inhibition of 17beta-estradiol-induced effect by reporter gene assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 368.56, ALogP 6.89, HBA 2, HBD 2, PSA 40.46, QED 0.48
Compound (SMILES): Cc1cc(Cc2ccc(O)c(C)c2)ccc1O
InChIKey: MIFGCULLADMRTF-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human Gal4-ERbeta by reporter gene assay
Measurement: EC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 228.29, ALogP 3.31, HBA 2, HBD 2, PSA 40.46, QED 0.83
Compound (SMILES): CCC(CC)(c1ccc(O)c(C)c1)c1ccc(O)c(C)c1
InChIKey: PFMFCIKSWIKOSS-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human pSG5-AR assessed as inhibition of dihydrotestosterone-induced effect by reporter gene assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 284.4, ALogP 4.82, HBA 2, HBD 2, PSA 40.46, QED 0.84
Compound (SMILES): CCCC(CCC)(c1ccc(O)c(C)c1)c1ccc(O)c(C)c1
InChIKey: FVGZXPPPHOJKSK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human pSG5-AR assessed as inhibition of dihydrotestosterone-induced effect by reporter gene assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 312.45, ALogP 5.6, HBA 2, HBD 2, PSA 40.46, QED 0.73
Compound (SMILES): CCCCC(CCCC)(c1ccc(O)c(C)c1)c1ccc(O)c(C)c1
InChIKey: GJWYBRFLOIAJTI-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at human Gal4-ERbeta assessed as inhibition of 17beta-estradiol-induced effect by reporter gene assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 340.51, ALogP 6.38, HBA 2, HBD 2, PSA 40.46, QED 0.58
Compound (SMILES): Cc1cc(C2(c3ccc(O)c(C)c3)CCCC2)ccc1O
InChIKey: OBWVOELZAMJXRD-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at human Gal4-ERbeta assessed as inhibition of 17beta-estradiol-induced effect by reporter gene assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 282.38, ALogP 4.57, HBA 2, HBD 2, PSA 40.46, QED 0.85
Compound (SMILES): Cc1cc(C2(c3ccc(O)c(C)c3)CCCCC2)ccc1O
InChIKey: SVOBELCYOCEECO-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at human Gal4-ERbeta assessed as inhibition of 17beta-estradiol-induced effect by reporter gene assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 296.41, ALogP 4.96, HBA 2, HBD 2, PSA 40.46, QED 0.82
Compound (SMILES): CCc1cc(C(CC)(CC)c2ccc(O)c(CC)c2)ccc1O
InChIKey: LBBSDRXAUYZVHL-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at human Gal4-ERbeta assessed as inhibition of 17beta-estradiol-induced effect by reporter gene assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 312.45, ALogP 5.33, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): CCCC(CCC)(c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: MLDIQALUMKMHCC-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at human Gal4-ERbeta assessed as inhibition of 17beta-estradiol-induced effect by reporter gene assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 284.4, ALogP 4.98, HBA 2, HBD 2, PSA 40.46, QED 0.78
Compound (SMILES): CCCCC(CCCC)(c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: WTZJRGZLBBRGOT-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to GST-tagged human ER alpha ligand-binding domain by TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 312.45, ALogP 5.76, HBA 2, HBD 2, PSA 40.46, QED 0.65
Compound (SMILES): CCCC(CCC)(c1ccc(O)c(CC)c1)c1ccc(O)c(CC)c1
InChIKey: PSOCDUJGKMWABA-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at human Gal4-ERbeta assessed as inhibition of 17beta-estradiol-induced effect by reporter gene assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 340.51, ALogP 6.11, HBA 2, HBD 2, PSA 40.46, QED 0.61
Compound (SMILES): COc1ccc2c(c1)/C(=C/c1cc3c([nH]1)CCN(C(=O)N1CCOCC1)C3)C(=O)N2C
InChIKey: ACUWIEDLZQACGX-UNOMPAQXSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of human LRRK2 (1885 to 2132) using 5-Fluo-Ahx-RLGRDKYKTLRQIRQGNTK-OH as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 422.49, ALogP 2.35, HBA 4, HBD 1, PSA 78.11, QED 0.75
Compound (SMILES): COc1ccc2c(c1)/C(=C/c1[nH]c(C)c(C(=O)NCCCN)c1C)C(=O)N2
InChIKey: WFSXNVACVURYIG-GDNBJRDFSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (unknown origin)
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 368.44, ALogP 2.21, HBA 4, HBD 4, PSA 109.24, QED 0.46
Compound (SMILES): COc1ccc2c(c1)/C(=C/c1cc3c([nH]1)CCN(C(=O)CCN)C3)C(=O)N2
InChIKey: OFUBWOTWQPAEDG-SXGWCWSVSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 366.42, ALogP 1.75, HBA 4, HBD 3, PSA 100.45, QED 0.72
Compound (SMILES): COc1ccc2c(c1)/C(=C/c1cc3c([nH]1)CCN(C(C)=O)C3)C(=O)N2
InChIKey: XCJXNMGPLVXHMC-PXNMLYILSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (unknown origin)
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 337.38, ALogP 2.42, HBA 3, HBD 2, PSA 74.43, QED 0.83
Compound (SMILES): COc1ccc2c(c1)/C(=C/c1cc3c([nH]1)CCN(C(=O)c1cnoc1C)C3)C(=O)N2
InChIKey: CNYOFMNBFMTOHX-IUXPMGMMSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (unknown origin)
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 404.43, ALogP 3.01, HBA 5, HBD 2, PSA 100.46, QED 0.65
Compound (SMILES): COc1ccc2c(c1)/C(=C/c1cc3c([nH]1)CCN(C(=O)N1CCN(C)CC1)C3)C(=O)N2
InChIKey: AVQNZSIEXOYAGE-UNOMPAQXSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (unknown origin)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 421.5, ALogP 2.24, HBA 4, HBD 2, PSA 80.91, QED 0.73
Compound (SMILES): COc1ccc2c(c1)/C(=C/c1cc3c([nH]1)CCN(C(=O)N1CCOCC1)C3)C(=O)N2
InChIKey: RKGQENOGQBXEPA-WQRHYEAKSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (unknown origin)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 408.46, ALogP 2.33, HBA 4, HBD 2, PSA 86.9, QED 0.75
Compound (SMILES): COc1ccc2c(c1)/C(=C/c1[nH]c3c(c1Cl)CN(C(C)=O)CC3)C(=O)N2
InChIKey: JCFYYOOCRKTOGG-JYRVWZFOSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (unknown origin)
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 371.82, ALogP 3.07, HBA 3, HBD 2, PSA 74.43, QED 0.8
Compound (SMILES): O=C1Nc2ccc(C(F)(F)F)cc2/C1=C/c1cc2c([nH]1)CCN(C(=O)N1CCOCC1)C2
InChIKey: CJWIBINTCNTMJT-BOPFTXTBSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (unknown origin)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 446.43, ALogP 3.34, HBA 3, HBD 2, PSA 77.67, QED 0.66
Compound (SMILES): CN1CCC(Nc2ccc3c(c2)/C(=C/c2cc4c([nH]2)CCN(C(=O)N2CCOCC2)C4)C(=O)N3)CC1
InChIKey: WQTDKOSNNMUDQK-KQWNVCNZSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 490.61, ALogP 2.82, HBA 5, HBD 3, PSA 92.94, QED 0.58
Compound (SMILES): CC(=O)Nc1ccc2c(c1)/C(=C/c1cc3c([nH]1)CCN(C(=O)N1CCOCC1)C3)C(=O)N2
InChIKey: CPHGZDSYMREPNQ-UNOMPAQXSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (unknown origin)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 435.48, ALogP 2.28, HBA 4, HBD 3, PSA 106.77, QED 0.63
Compound (SMILES): CC(=O)N1CCc2[nH]c(/C=C3\C(=O)Nc4ccc(OC(C)C)cc43)cc2C1
InChIKey: BUMVKPFMQPYNEV-NVMNQCDNSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (unknown origin)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 365.43, ALogP 3.2, HBA 3, HBD 2, PSA 74.43, QED 0.82
Compound (SMILES): CC(=O)N1CCc2[nH]c(/C=C3\C(=O)Nc4ccc(C(F)(F)F)cc43)cc2C1
InChIKey: OQBJXGADOAMRSR-NVNXTCNLSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (unknown origin)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 375.35, ALogP 3.43, HBA 2, HBD 2, PSA 65.2, QED 0.75
Compound (SMILES): CC(=O)N1CCc2[nH]c(/C=C3\C(=O)Nc4ccc(C#N)cc43)cc2C1
InChIKey: OUDNHJQPMQFCDI-PXNMLYILSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 332.36, ALogP 2.28, HBA 3, HBD 2, PSA 88.99, QED 0.79
Compound (SMILES): CC(=O)N1CCc2[nH]c(/C=C3\C(=O)Nc4ccc([N+](=O)[O-])cc43)cc2C1
InChIKey: FWXNEFMIRVAQLN-CHHVJCJISA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (unknown origin)
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 352.35, ALogP 2.32, HBA 4, HBD 2, PSA 108.34, QED 0.49
Compound (SMILES): O=C(Cc1ccccc1)Nc1nc(-c2ccccc2)cs1
InChIKey: RHYDNPBESMLDTF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by Ellman's method
Measurement: IC50 = 32450 nM (pChEMBL 4.489999771118164)
Descriptors: MW 294.38, ALogP 3.99, HBA 3, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): O=C(Cc1ccc(F)cc1)Nc1nc(-c2ccccc2)cs1
InChIKey: MKUBNVMTENZGRX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by Ellman's method
Measurement: IC50 = 26630 nM (pChEMBL 4.579999923706055)
Descriptors: MW 312.37, ALogP 4.13, HBA 3, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)Nc1nc(-c2ccccc2)cs1
InChIKey: NUCLDLOABHOOOA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by Ellman's method
Measurement: IC50 = 22430 nM (pChEMBL 4.650000095367432)
Descriptors: MW 328.82, ALogP 4.64, HBA 3, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): CC(C)N(Cc1ccc(CCC(=O)O)cc1)C(=O)c1cccc(CNC(=O)c2ccccc2)c1
InChIKey: VAMPMUPMUQHHPT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to GST-tagged human PPARgamma LBD by ligand displacement assay
Measurement: IC50 = 38700 nM (pChEMBL 4.409999847412109)
Descriptors: MW 458.56, ALogP 4.68, HBA 3, HBD 2, PSA 86.71, QED 0.46