lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1)C1CCCCC1
InChIKey: IEJKFYIVTNQIEA-NOOLENRPSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of XIAP BIR2 domain by fluorescent polarization assay
Measurement: Ki = 3580 nM (pChEMBL 5.449999809265137)
Descriptors: MW 504.68, ALogP 3.56, HBA 4, HBD 3, PSA 90.54, QED 0.49
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: ICZPJFGVMHFQHA-CAVYSCNFSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of XIAP BIR2 domain by fluorescent polarization assay
Measurement: Ki = 9070 nM (pChEMBL 5.039999961853027)
Descriptors: MW 512.65, ALogP 3.22, HBA 4, HBD 3, PSA 90.54, QED 0.39
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1)C(C)C
InChIKey: SOWOWEPRDWOROA-VJBMBRPKSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of XIAP BIR2 domain by fluorescent polarization assay
Measurement: Ki = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 464.61, ALogP 2.63, HBA 4, HBD 3, PSA 90.54, QED 0.53
Compound (SMILES): CN[C@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1)C(C)C
InChIKey: SOWOWEPRDWOROA-OIBXWCBGSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of XIAP BIR2 domain by fluorescent polarization assay
Measurement: Ki > 56000 nM (pChEMBL 4.251999855041504)
Descriptors: MW 464.61, ALogP 2.63, HBA 4, HBD 3, PSA 90.54, QED 0.53
Compound (SMILES): C[C@H]1CC(N)=N[C@@H]2[C@H](Cl)[C@@H]21.Cl
InChIKey: IZIZKGZAEABSET-IEUZAGAGSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS assessed as inhibition of [3H]L-arginine to [3H]L-citrulline conversion by scintillation counting
Measurement: Ki = 1.862 nM (pChEMBL 8.729999542236328)
Descriptors: MW 158.63, ALogP 0.99, HBA 2, HBD 1, PSA 38.38, QED 0.53
Compound (SMILES): COc1ccnc(NC2CCN(C(=O)c3ccc(C#N)nc3)CC2)c1
InChIKey: ITVKOVUYAWRKNF-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS assessed as inhibition of [3H]L-arginine to [3H]L-citrulline conversion by scintillation counting
Measurement: IC50 = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 337.38, ALogP 2.07, HBA 6, HBD 1, PSA 91.14, QED 0.92
Compound (SMILES): COc1ccnc(CSc2nc3cccnc3[nH]2)c1
InChIKey: BZRKCTWXNVTJAY-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS assessed as inhibition of [3H]L-arginine to [3H]L-citrulline conversion by scintillation counting
Measurement: IC50 = 114.82 nM (pChEMBL 6.940000057220459)
Descriptors: MW 272.33, ALogP 2.65, HBA 5, HBD 1, PSA 63.69, QED 0.74
Compound (SMILES): COc1ccnc(CSc2nc3ccncc3[nH]2)c1
InChIKey: JACIDUBNAYTNAE-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS assessed as inhibition of [3H]L-arginine to [3H]L-citrulline conversion by scintillation counting
Measurement: IC50 = 48977.88 nM (pChEMBL 4.309999942779541)
Descriptors: MW 272.33, ALogP 2.65, HBA 5, HBD 1, PSA 63.69, QED 0.74
Compound (SMILES): Nc1nc(-c2ccccc2O)nc(N2Cc3ccc(F)cc3C2)n1
InChIKey: PVDILSXPBZQZOY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from stabilized human adenosine receptor A2a expressed in HEK293 cells followed by receptor capturing on Biocore chips by SPR method
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 323.33, ALogP 2.49, HBA 6, HBD 2, PSA 88.16, QED 0.75
Compound (SMILES): CN1CCN(C(=O)c2cccc(-c3nc(N)nc(-c4ccccc4O)n3)c2)CC1
InChIKey: SENKKHIKGQSFKC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from stabilized human adenosine receptor A2a expressed in HEK293 cells followed by receptor capturing on Biocore chips by SPR method
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 390.45, ALogP 1.88, HBA 7, HBD 2, PSA 108.47, QED 0.7
Compound (SMILES): COc1ccc(CN(CCC(c2ccccc2OC)C2CCOC(C)(C)C2)C(=O)c2ccco2)cc1
InChIKey: IBRKOWZDJXRAHJ-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Uncompetitive inhibition of human recombinant C-terminal His6-tagged ICMT using 1 time Km of S-adenosylmethionine as substrate
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 491.63, ALogP 6.32, HBA 5, HBD 0, PSA 61.14, QED 0.33
Compound (SMILES): CC1(C)CC(CCN(CC(=O)c2ccco2)c2ccccc2)(c2ccccc2)CCO1
InChIKey: MJJNBXSXEWTNJB-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of human recombinant C-terminal His6-tagged ICMT assessed as methylation of N-acetyl-S-geranylgeranylcysteine using SAM as methyl donor substrate after 1 hr by fluorometric assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 417.55, ALogP 5.89, HBA 4, HBD 0, PSA 42.68, QED 0.43
Compound (SMILES): CSCC[C@@H](NC(=O)c1ccc(CNCc2c[nH]cn2)cc1-c1ccccc1C)C(=O)OCc1ccccc1
InChIKey: UIOVGRXEBWMUQT-GDLZYMKVSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of ICMT assessed as accumulation of ras in cytosolic fraction by cell based assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 542.71, ALogP 5.27, HBA 6, HBD 3, PSA 96.11, QED 0.2
Compound (SMILES): CC1(C)CC(CC(=O)Nc2ccccc2)(c2ccccc2)CCO1
InChIKey: KDUPDSONXPVVEY-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of human recombinant C-terminal His6-tagged ICMT assessed as methylation of N-acetyl-S-geranylgeranylcysteine using SAM as methyl donor substrate after 1 hr by fluorometric assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 323.44, ALogP 4.54, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): O=C(O)[C@@H]1CC(=S)CN1
InChIKey: ZUTQNQZOJMPXNQ-BYPYZUCNSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of GST-tagged PHD2 assessed as inhibition of hydroxylation of fluorescein-labeled HIF1alpha CODD peptide after 1 hr by fluorescent polarization assay in presence of 2-oxoglutarate
Measurement: IC50 = 69700 nM (pChEMBL 4.159999847412109)
Descriptors: MW 145.18, ALogP -0.2, HBA 3, HBD 2, PSA 49.33, QED 0.5
Compound (SMILES): Cc1cc(O)nc(SCC(=O)c2ccc(NC(=O)c3ccccc3)cc2)n1
InChIKey: ZKCAAGFLDZQGRH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.44, ALogP 3.72, HBA 6, HBD 2, PSA 92.18, QED 0.39
Compound (SMILES): Cc1cc(O)nc(SCC(=O)c2ccc(C(C)(C)C)cc2)n1
InChIKey: QMAHTCRPGFEJOU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 316.43, ALogP 3.76, HBA 5, HBD 1, PSA 63.08, QED 0.53
Compound (SMILES): Cc1cc(O)nc(SCC(=O)c2ccc(Cl)cc2)n1
InChIKey: NGNBFAHURVSCGG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 = 82300 nM (pChEMBL 4.079999923706055)
Descriptors: MW 294.76, ALogP 3.12, HBA 5, HBD 1, PSA 63.08, QED 0.53
Compound (SMILES): Cc1cc(O)nc(SCC(=O)c2ccc(O)cc2)n1
InChIKey: AZEYVCAPARHUDD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 276.32, ALogP 2.17, HBA 6, HBD 2, PSA 83.31, QED 0.51
Compound (SMILES): Cc1cc(O)nc(SCC(=O)c2ccc3c(c2)OCCO3)n1
InChIKey: YOCPSWNLBPSEPL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.35, ALogP 2.24, HBA 7, HBD 1, PSA 81.54, QED 0.53
Compound (SMILES): Cc1cc(O)nc(SCC(=O)c2ccc3c(c2)NC(=O)C3)n1
InChIKey: ZNBAASZQROSFAR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 315.35, ALogP 1.96, HBA 6, HBD 2, PSA 92.18, QED 0.51
Compound (SMILES): Cc1cc(O)nc(SCC(=O)c2cccs2)n1
InChIKey: BUJNNVDRDXQSPZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 266.35, ALogP 2.53, HBA 6, HBD 1, PSA 63.08, QED 0.52
Compound (SMILES): COC(=O)CSc1nc(C)cc(O)n1
InChIKey: NDOORHZZKWHUSR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 214.25, ALogP 0.76, HBA 6, HBD 1, PSA 72.31, QED 0.45
Compound (SMILES): CC(=O)CSc1nc(C)cc(O)n1
InChIKey: SVUUYQJCKFMOIW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 198.25, ALogP 1.17, HBA 5, HBD 1, PSA 63.08, QED 0.58
Compound (SMILES): Cc1cc(O)nc(SCC(=O)C(C)(C)C)n1
InChIKey: ILJHWOPYMZRUJN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 240.33, ALogP 2.2, HBA 5, HBD 1, PSA 63.08, QED 0.65
Compound (SMILES): CCOC(=O)CC(=O)CSc1nc(C)cc(O)n1
InChIKey: LDHVRTTYVRCAAV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 = 77200 nM (pChEMBL 4.110000133514404)
Descriptors: MW 270.31, ALogP 1.11, HBA 7, HBD 1, PSA 89.38, QED 0.36
Compound (SMILES): Cc1cc(O)nc(SCC(=O)NCCCCc2ccccc2)n1
InChIKey: VGIVLGHUCVQJCA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 331.44, ALogP 2.72, HBA 5, HBD 2, PSA 75.11, QED 0.44
Compound (SMILES): Cc1cc(O)nc(SCC(=O)NCCCCCCc2ccccc2)n1
InChIKey: YAGMJQSXXVLPGT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 359.5, ALogP 3.5, HBA 5, HBD 2, PSA 75.11, QED 0.39
Compound (SMILES): CCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CN(CCCCCCN)C(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CN)C(=O)N[C@@H](CCC(C)C)C(=O)N(CCCN)CC(N)=O
InChIKey: JVYKYYYNQJATBB-BGBFCPIGSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt using RPRTSSF peptide and [gamma32]ATP by cell-free radioactive assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 1075.38
Compound (SMILES): CCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CN(CCN)C(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CN)C(=O)N[C@@H](CCC(C)C)C(=O)N(CCCCN)CC(N)=O
InChIKey: OHSJMKBPGQEVJJ-NGTAMTFRSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt using RPRTSSF peptide and [gamma32]ATP by cell-free radioactive assay
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 1033.29
Compound (SMILES): CCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CN(CCCN)C(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CN)C(=O)N[C@@H](CCC(C)C)C(=O)N(CCCCN)CC(N)=O
InChIKey: LXLWQVCTKMLVNG-DUGSHLAESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt using RPRTSSF peptide and [gamma32]ATP by cell-free radioactive assay
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 1047.32
Compound (SMILES): CCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CN(CCCCN)C(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CN)C(=O)N[C@@H](CCC(C)C)C(=O)N(CCCCN)CC(N)=O
InChIKey: SWNKMOIAYOSOCX-JPRYDEJLSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt using RPRTSSF peptide and [gamma32]ATP by cell-free radioactive assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 1061.35
Compound (SMILES): CCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CN(CCCCCCN)C(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CN)C(=O)N[C@@H](CCC(C)C)C(=O)N(CCCCN)CC(N)=O
InChIKey: GUWOVQMUZDZHRM-UNHORJANSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt using RPRTSSF peptide and [gamma32]ATP by cell-free radioactive assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 1089.4
Compound (SMILES): CCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)CN(C(=O)[C@@H](N)CCCNC(=N)N)CCNC(=O)NCCCN(CC(N)=O)C(=O)[C@H](CCC(C)C)NC(=O)[C@H](CN)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: XKQOEWQEMOPEHC-LBBUGJAGSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt using RPRTSSF peptide and [gamma32]ATP by cell-free radioactive assay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 1045.26
Compound (SMILES): CCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)CN(C(=O)[C@@H](N)CCCNC(=N)N)CCCNC(=O)NCCCN(CC(N)=O)C(=O)[C@H](CCC(C)C)NC(=O)[C@H](CN)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: DDIIXQIMDKXPAA-NGTAMTFRSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt using RPRTSSF peptide and [gamma32]ATP by cell-free radioactive assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 1059.29
Compound (SMILES): CCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)CN(C(=O)[C@@H](N)CCCNC(=N)N)CCCCCCNC(=O)NCCCN(CC(N)=O)C(=O)[C@H](CCC(C)C)NC(=O)[C@H](CN)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: SOSPGDCANUHOOA-BGBFCPIGSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt using RPRTSSF peptide and [gamma32]ATP by cell-free radioactive assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 1101.37
Compound (SMILES): CCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)CN(C(=O)[C@@H](N)CCCNC(=N)N)CCNC(=O)NCCCCN(CC(N)=O)C(=O)[C@H](CCC(C)C)NC(=O)[C@H](CN)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: QAFHQFAEJKWLCX-NGTAMTFRSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt using RPRTSSF peptide and [gamma32]ATP by cell-free radioactive assay
Measurement: IC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 1059.29
Compound (SMILES): COc1cccc(NC(=O)CC2(c3ccccc3)CCOC(C)(C)C2)c1
InChIKey: IVMPGORTJRSJER-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of human recombinant C-terminal His6-tagged ICMT assessed as methylation of N-acetyl-S-geranylgeranylcysteine using SAM as methyl donor substrate after 1 hr by fluorometric assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 353.46, ALogP 4.55, HBA 3, HBD 1, PSA 47.56, QED 0.86
Compound (SMILES): CC1(C)CC(CC(=O)Nc2cccc(Cl)c2)(c2ccccc2)CCO1
InChIKey: XFPGARTWKWFLIZ-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of human recombinant C-terminal His6-tagged ICMT assessed as methylation of N-acetyl-S-geranylgeranylcysteine using SAM as methyl donor substrate after 1 hr by fluorometric assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 357.88, ALogP 5.2, HBA 2, HBD 1, PSA 38.33, QED 0.82
Compound (SMILES): COc1cccc(NC(=O)NC2(c3ccccc3)CCOC(C)(C)C2)c1
InChIKey: ULPZXJXVYGXFLH-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of human recombinant C-terminal His6-tagged ICMT assessed as methylation of N-acetyl-S-geranylgeranylcysteine using SAM as methyl donor substrate after 1 hr by fluorometric assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 354.45, ALogP 4.3, HBA 3, HBD 2, PSA 59.59, QED 0.86
Compound (SMILES): CC1(C)CC(NC(=O)Nc2cccc(Cl)c2)(c2ccccc2)CCO1
InChIKey: CJUUSEPQKBDBOT-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of human recombinant C-terminal His6-tagged ICMT assessed as methylation of N-acetyl-S-geranylgeranylcysteine using SAM as methyl donor substrate after 1 hr by fluorometric assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 358.87, ALogP 4.95, HBA 2, HBD 2, PSA 50.36, QED 0.82
Compound (SMILES): CC1(C)CC(NC(=S)Nc2ccccc2)(c2ccccc2)CCO1
InChIKey: VMBPWLFEXKYGQX-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of human recombinant C-terminal His6-tagged ICMT assessed as methylation of N-acetyl-S-geranylgeranylcysteine using SAM as methyl donor substrate after 1 hr by fluorometric assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 340.49, ALogP 4.46, HBA 2, HBD 2, PSA 33.29, QED 0.81
Compound (SMILES): COc1cccc(NC(=S)NC2(c3ccccc3)CCOC(C)(C)C2)c1
InChIKey: HBGRRVQKBGCKTF-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of human recombinant C-terminal His6-tagged ICMT assessed as methylation of N-acetyl-S-geranylgeranylcysteine using SAM as methyl donor substrate after 1 hr by fluorometric assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 370.52, ALogP 4.47, HBA 3, HBD 2, PSA 42.52, QED 0.78
Compound (SMILES): CC1(C)CC(NC(=S)Nc2cccc(Cl)c2)(c2ccccc2)CCO1
InChIKey: ZQXIIQAXHYMIHX-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of human recombinant C-terminal His6-tagged ICMT assessed as methylation of N-acetyl-S-geranylgeranylcysteine using SAM as methyl donor substrate after 1 hr by fluorometric assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 374.94, ALogP 5.11, HBA 2, HBD 2, PSA 33.29, QED 0.73
Compound (SMILES): CC1(C)CC(NC(=S)Nc2cccc(F)c2)(c2ccccc2)CCO1
InChIKey: WCQOWJRKUQCNQM-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of human recombinant C-terminal His6-tagged ICMT assessed as methylation of N-acetyl-S-geranylgeranylcysteine using SAM as methyl donor substrate after 1 hr by fluorometric assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 358.48, ALogP 4.6, HBA 2, HBD 2, PSA 33.29, QED 0.79
Compound (SMILES): CN(CCC1(c2ccccc2)CCOC(C)(C)C1)c1ccccc1
InChIKey: MBTGVXWTJUAQJY-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of human recombinant C-terminal His6-tagged ICMT assessed as methylation of N-acetyl-S-geranylgeranylcysteine using SAM as methyl donor substrate after 1 hr by fluorometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.48, ALogP 5.04, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): Cc1cccc(N(C)CCC2(c3ccccc3)CCOC(C)(C)C2)c1
InChIKey: AGWVKMGAXJWYJH-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of human recombinant C-terminal His6-tagged ICMT assessed as methylation of N-acetyl-S-geranylgeranylcysteine using SAM as methyl donor substrate after 1 hr by fluorometric assay
Measurement: IC50 = 9850 nM (pChEMBL 5.010000228881836)
Descriptors: MW 337.51, ALogP 5.35, HBA 2, HBD 0, PSA 12.47, QED 0.73
Compound (SMILES): CC(=O)N(CCC1(c2ccccc2)CCOC(C)(C)C1)c1ccccc1
InChIKey: SMBYWZUQAXCZCJ-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of human recombinant C-terminal His6-tagged ICMT assessed as methylation of N-acetyl-S-geranylgeranylcysteine using SAM as methyl donor substrate after 1 hr by fluorometric assay
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 351.49, ALogP 4.96, HBA 2, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): CC1(C)CC(CCNc2ccccc2)(c2ccccc2)CCO1
InChIKey: MFKROIOBNYADQQ-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of human recombinant C-terminal His6-tagged ICMT assessed as methylation of N-acetyl-S-geranylgeranylcysteine using SAM as methyl donor substrate after 1 hr by fluorometric assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 309.45, ALogP 5.02, HBA 2, HBD 1, PSA 21.26, QED 0.84
Compound (SMILES): Cc1ccccc1NCCC1(c2ccccc2)CCOC(C)(C)C1
InChIKey: NKRRCKNCFVIFKN-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of human recombinant C-terminal His6-tagged ICMT assessed as methylation of N-acetyl-S-geranylgeranylcysteine using SAM as methyl donor substrate after 1 hr by fluorometric assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 323.48, ALogP 5.32, HBA 2, HBD 1, PSA 21.26, QED 0.8
Compound (SMILES): Cc1cccc(NCCC2(c3ccccc3)CCOC(C)(C)C2)c1
InChIKey: OOHOVJKNQNTSOG-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of human recombinant C-terminal His6-tagged ICMT assessed as methylation of N-acetyl-S-geranylgeranylcysteine using SAM as methyl donor substrate after 1 hr by fluorometric assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 323.48, ALogP 5.32, HBA 2, HBD 1, PSA 21.26, QED 0.8
Compound (SMILES): Cc1ccc(NCCC2(c3ccccc3)CCOC(C)(C)C2)cc1
InChIKey: BLXSCTXCDYHAGY-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of human recombinant C-terminal His6-tagged ICMT assessed as methylation of N-acetyl-S-geranylgeranylcysteine using SAM as methyl donor substrate after 1 hr by fluorometric assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 323.48, ALogP 5.32, HBA 2, HBD 1, PSA 21.26, QED 0.8
Compound (SMILES): Cc1ccc(NCCC2(c3ccccc3)CCOC(C)(C)C2)cc1C
InChIKey: GFBPGVKTFGUQFZ-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of human recombinant C-terminal His6-tagged ICMT assessed as methylation of N-acetyl-S-geranylgeranylcysteine using SAM as methyl donor substrate after 1 hr by fluorometric assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 337.51, ALogP 5.63, HBA 2, HBD 1, PSA 21.26, QED 0.76
Compound (SMILES): Cc1cc(C)cc(NCCC2(c3ccccc3)CCOC(C)(C)C2)c1
InChIKey: QLVQCSSZKFDFGN-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of human recombinant C-terminal His6-tagged ICMT assessed as methylation of N-acetyl-S-geranylgeranylcysteine using SAM as methyl donor substrate after 1 hr by fluorometric assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 337.51, ALogP 5.63, HBA 2, HBD 1, PSA 21.26, QED 0.76
Compound (SMILES): CCc1cccc(NCCC2(c3ccccc3)CCOC(C)(C)C2)c1
InChIKey: OIVMKFNBMAPQDR-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of human recombinant C-terminal His6-tagged ICMT assessed as methylation of N-acetyl-S-geranylgeranylcysteine using SAM as methyl donor substrate after 1 hr by fluorometric assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 337.51, ALogP 5.58, HBA 2, HBD 1, PSA 21.26, QED 0.74
Compound (SMILES): CC(C)c1cccc(NCCC2(c3ccccc3)CCOC(C)(C)C2)c1
InChIKey: IPYFQOFBEXGHTQ-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of human recombinant C-terminal His6-tagged ICMT assessed as methylation of N-acetyl-S-geranylgeranylcysteine using SAM as methyl donor substrate after 1 hr by fluorometric assay
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 351.53, ALogP 6.14, HBA 2, HBD 1, PSA 21.26, QED 0.67
Compound (SMILES): CC(C)c1ccc(NCCC2(c3ccccc3)CCOC(C)(C)C2)cc1
InChIKey: XCAIPNRGLQIZEN-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of human recombinant C-terminal His6-tagged ICMT assessed as methylation of N-acetyl-S-geranylgeranylcysteine using SAM as methyl donor substrate after 1 hr by fluorometric assay
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 351.53, ALogP 6.14, HBA 2, HBD 1, PSA 21.26, QED 0.67
Compound (SMILES): CC1(C)CC(CCNc2cccc(C(C)(C)C)c2)(c2ccccc2)CCO1
InChIKey: UQVCHLFKAFFRFR-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of human recombinant C-terminal His6-tagged ICMT assessed as methylation of N-acetyl-S-geranylgeranylcysteine using SAM as methyl donor substrate after 1 hr by fluorometric assay
Measurement: IC50 = 556 nM (pChEMBL 6.25)
Descriptors: MW 365.56, ALogP 6.31, HBA 2, HBD 1, PSA 21.26, QED 0.67
Compound (SMILES): CC1(C)CC(CCNc2ccc(C(C)(C)C)cc2)(c2ccccc2)CCO1
InChIKey: RQGCKSRATVIWJC-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of human recombinant C-terminal His6-tagged ICMT assessed as methylation of N-acetyl-S-geranylgeranylcysteine using SAM as methyl donor substrate after 1 hr by fluorometric assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 365.56, ALogP 6.31, HBA 2, HBD 1, PSA 21.26, QED 0.67
Compound (SMILES): COc1cccc(NCCC2(c3ccccc3)CCOC(C)(C)C2)c1
InChIKey: DMMQLOOWARMXLU-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of human recombinant C-terminal His6-tagged ICMT assessed as methylation of N-acetyl-S-geranylgeranylcysteine using SAM as methyl donor substrate after 1 hr by fluorometric assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 339.48, ALogP 5.02, HBA 3, HBD 1, PSA 30.49, QED 0.8
Compound (SMILES): NCc1sc2cc(C#Cc3ccccc3)ccc2c1Cl
InChIKey: MSZUZTHRPIJQFZ-UHFFFAOYSA-N
Target: Acid-sensing ion channel 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC3
Assay: Inhibition of ASIC3 assessed as inhibition of peak current by electrophysiology method
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 297.81, ALogP 4.41, HBA 2, HBD 1, PSA 26.02, QED 0.66
Compound (SMILES): CC1c2cc(C#Cc3ccc4c(Cl)c(CN)sc4c3)ccc2CCN1C
InChIKey: UYMZHKCKCWLNFW-UHFFFAOYSA-N
Target: Acid-sensing ion channel 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC3
Assay: Inhibition of ASIC3 assessed as inhibition of peak current by electrophysiology method
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 380.94, ALogP 4.96, HBA 3, HBD 1, PSA 29.26, QED 0.6
Compound (SMILES): CC(C)(C)OC(=O)N1CCc2ccc(C#Cc3ccc4c(Cl)c(CN)sc4c3)cc2C1
InChIKey: YDPXARNOZCUFHJ-UHFFFAOYSA-N
Target: Acid-sensing ion channel 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC3
Assay: Inhibition of ASIC3 assessed as inhibition of peak current by electrophysiology method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 453.01, ALogP 5.71, HBA 4, HBD 1, PSA 55.56, QED 0.48
Compound (SMILES): NCc1sc2cc(C#Cc3ccc4c(c3)CNCC4)ccc2c1Cl
InChIKey: YUCPZSNUILZADE-UHFFFAOYSA-N
Target: Acid-sensing ion channel 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC3
Assay: Inhibition of ASIC3 assessed as inhibition of peak current by electrophysiology method
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 352.89, ALogP 4.06, HBA 3, HBD 2, PSA 38.05, QED 0.65
Compound (SMILES): CN1CCc2ccc(C#Cc3ccc4c(Cl)c(CN)sc4c3)cc2C1
InChIKey: GIVUPRNLMTVSBP-UHFFFAOYSA-N
Target: Acid-sensing ion channel 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC3
Assay: Inhibition of ASIC3 assessed as inhibition of peak current by electrophysiology method
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 366.92, ALogP 4.4, HBA 3, HBD 1, PSA 29.26, QED 0.65
Compound (SMILES): CCN1CCc2ccc(C#Cc3ccc4c(Cl)c(CN)sc4c3)cc2C1
InChIKey: WGHVRMKOJCRJSN-UHFFFAOYSA-N
Target: Acid-sensing ion channel 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC3
Assay: Inhibition of ASIC3 assessed as inhibition of peak current by electrophysiology method
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 380.94, ALogP 4.79, HBA 3, HBD 1, PSA 29.26, QED 0.65
Compound (SMILES): CC(C)N1CCc2ccc(C#Cc3ccc4c(Cl)c(CN)sc4c3)cc2C1
InChIKey: UVIFBPNHMHJDLC-UHFFFAOYSA-N
Target: Acid-sensing ion channel 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC3
Assay: Inhibition of ASIC3 assessed as inhibition of peak current by electrophysiology method
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 394.97, ALogP 5.18, HBA 3, HBD 1, PSA 29.26, QED 0.61
Compound (SMILES): NCc1sc2cc(C#Cc3ccc4c(c3)CN(CC(F)F)CC4)ccc2c1Cl
InChIKey: IZBSTFJWJBUKSO-UHFFFAOYSA-N
Target: Acid-sensing ion channel 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC3
Assay: Inhibition of ASIC3 assessed as inhibition of peak current by electrophysiology method
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 416.92, ALogP 5.04, HBA 3, HBD 1, PSA 29.26, QED 0.61
Compound (SMILES): NCc1sc2cc(C#Cc3ccc4c(c3)CN(CC(F)(F)F)CC4)ccc2c1Cl
InChIKey: YGIVAOFFOBBXPS-UHFFFAOYSA-N
Target: Acid-sensing ion channel 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC3
Assay: Inhibition of ASIC3 assessed as inhibition of peak current by electrophysiology method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 434.91, ALogP 5.33, HBA 3, HBD 1, PSA 29.26, QED 0.55
Compound (SMILES): NCc1sc2cc(C#Cc3ccc4c(c3)CN(Cc3ccccc3)CC4)ccc2c1Cl
InChIKey: LPQFOJTZSVPKCA-UHFFFAOYSA-N
Target: Acid-sensing ion channel 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC3
Assay: Inhibition of ASIC3 assessed as inhibition of peak current by electrophysiology method
Measurement: IC50 = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 443.02, ALogP 5.97, HBA 3, HBD 1, PSA 29.26, QED 0.4
Compound (SMILES): CN(C)C1CCCc2c(C#Cc3ccc4c(Cl)c(CN)sc4c3)cccc21
InChIKey: SWCDFJVHIVCGDZ-UHFFFAOYSA-N
Target: Acid-sensing ion channel 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC3
Assay: Inhibition of ASIC3 assessed as inhibition of peak current by electrophysiology method
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 394.97, ALogP 5.35, HBA 3, HBD 1, PSA 29.26, QED 0.59
Compound (SMILES): CCN(CC)N1CCCc2c(C#Cc3ccc4c(Cl)c(CN)sc4c3)cccc21
InChIKey: INRMLOLBNJMBAX-UHFFFAOYSA-N
Target: Acid-sensing ion channel 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC3
Assay: Inhibition of ASIC3 assessed as inhibition of peak current by electrophysiology method
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 424.01, ALogP 5.42, HBA 4, HBD 1, PSA 32.5, QED 0.57
Compound (SMILES): NCc1sc2cc(C#Cc3cccc4c3CCCC4N3CCCC3)ccc2c1Cl
InChIKey: ABEJZYHGASECIA-UHFFFAOYSA-N
Target: Acid-sensing ion channel 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC3
Assay: Inhibition of ASIC3 assessed as inhibition of peak current by electrophysiology method
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 421.01, ALogP 5.89, HBA 3, HBD 1, PSA 29.26, QED 0.52
Compound (SMILES): CC(c1cccc(C#Cc2ccc3c(Cl)c(CN)sc3c2)c1)N(C)C
InChIKey: WWPNWGYPDKSGRS-UHFFFAOYSA-N
Target: Acid-sensing ion channel 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC3
Assay: Inhibition of ASIC3 assessed as inhibition of peak current by electrophysiology method
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 368.93, ALogP 5.04, HBA 3, HBD 1, PSA 29.26, QED 0.66
Compound (SMILES): CN(C)C1CCc2c(C#Cc3ccc4c(Cl)c(CN)sc4c3)cccc21
InChIKey: IQUCVILDGZZQPZ-UHFFFAOYSA-N
Target: Acid-sensing ion channel 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC3
Assay: Inhibition of ASIC3 assessed as inhibition of peak current by electrophysiology method
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 380.94, ALogP 4.96, HBA 3, HBD 1, PSA 29.26, QED 0.64
Compound (SMILES): Nc1nccc(-c2cc(N3CCC(=O)CC3)ccc2O)n1
InChIKey: BWKFSWJSUFOXLE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 in presence of 100 uM ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 284.32, ALogP 1.6, HBA 6, HBD 2, PSA 92.34, QED 0.87
Compound (SMILES): Nc1nccc(-c2cc(N3CCC(O)CC3)ccc2O)n1
InChIKey: KEDOBGISUFYCKN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 in presence of 100 uM ATP
Measurement: IC50 = 3760 nM (pChEMBL 5.420000076293945)
Descriptors: MW 286.34, ALogP 1.39, HBA 6, HBD 3, PSA 95.5, QED 0.77
Compound (SMILES): Nc1nccc(-c2cc(N3CCC(O)C3)ccc2O)n1
InChIKey: WYVKLTXZXWGGHJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 in presence of 100 uM ATP
Measurement: IC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 272.31, ALogP 1, HBA 6, HBD 3, PSA 95.5, QED 0.75
Compound (SMILES): Nc1nccc(-c2cc(N3C[C@H](O)[C@@H](O)C3)ccc2O)n1
InChIKey: YZUCJGXJSJSVQK-STQMWFEESA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 in presence of 100 uM ATP
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 288.31, ALogP -0.03, HBA 7, HBD 4, PSA 115.73, QED 0.61
Compound (SMILES): Cc1cc(-c2cc(N3C[C@H](O)[C@@H](O)C3)ccc2O)nc(N)n1
InChIKey: TVOSCVSFFYTFBC-KBPBESRZSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 in presence of 100 uM ATP
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 302.33, ALogP 0.28, HBA 7, HBD 4, PSA 115.73, QED 0.63
Compound (SMILES): CCc1cc(-c2cc(N3C[C@H](O)[C@@H](O)C3)ccc2O)nc(N)n1
InChIKey: UFDKTUULSMNAME-GJZGRUSLSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 in presence of 100 uM ATP
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 316.36, ALogP 0.54, HBA 7, HBD 4, PSA 115.73, QED 0.65
Compound (SMILES): CC(C)c1cc(-c2cc(N3C[C@H](O)[C@@H](O)C3)ccc2O)nc(N)n1
InChIKey: VIUGBRHEHAGOFV-HOTGVXAUSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 in presence of 100 uM ATP
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 330.39, ALogP 1.1, HBA 7, HBD 4, PSA 115.73, QED 0.67
Compound (SMILES): CCCCCCc1cc(-c2cc(N3C[C@H](O)[C@@H](O)C3)ccc2O)nc(N)n1
InChIKey: KUQKNRWKCUBLRL-OALUTQOASA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 in presence of 100 uM ATP
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 372.47, ALogP 2.1, HBA 7, HBD 4, PSA 115.73, QED 0.55
Compound (SMILES): Nc1nc(-c2cc(N3C[C@H](O)[C@@H](O)C3)ccc2O)cc(C2CC2)n1
InChIKey: OLIVJVDLZHPMAS-HOTGVXAUSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 in presence of 100 uM ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.37, ALogP 0.85, HBA 7, HBD 4, PSA 115.73, QED 0.66
Compound (SMILES): Nc1nc(-c2cc(N3C[C@H](O)[C@@H](O)C3)ccc2O)cc(C2CCCC2)n1
InChIKey: IOCPGDFUHJLQTO-ROUUACIJSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 in presence of 100 uM ATP
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 356.43, ALogP 1.63, HBA 7, HBD 4, PSA 115.73, QED 0.66
Compound (SMILES): Nc1nc(-c2cc(N3C[C@H](O)[C@@H](O)C3)ccc2O)cc(C2CCCCC2)n1
InChIKey: NMLLDEVPZUKFBQ-OALUTQOASA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 in presence of 100 uM ATP
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 370.45, ALogP 2.02, HBA 7, HBD 4, PSA 115.73, QED 0.65
Compound (SMILES): Nc1nc(-c2cc(N3C[C@H](O)[C@@H](O)C3)ccc2O)cc(C2CCCCCC2)n1
InChIKey: CIBIVMWDVTYWNT-PMACEKPBSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 in presence of 100 uM ATP
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 384.48, ALogP 2.41, HBA 7, HBD 4, PSA 115.73, QED 0.6
Compound (SMILES): Nc1nc(-c2cc(N3C[C@H](O)[C@@H](O)C3)ccc2O)cc(C2CCCNC2)n1
InChIKey: UIUYDZQKYIIPIT-AZOLZQDUSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 in presence of 100 uM ATP
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 371.44, ALogP 0.44, HBA 8, HBD 5, PSA 127.76, QED 0.53
Compound (SMILES): Nc1nc(-c2cc(N3C[C@H](O)[C@@H](O)C3)ccc2O)cc(C2CCNCC2)n1
InChIKey: OXUJEFSIVFXBIB-ROUUACIJSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 in presence of 100 uM ATP
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 371.44, ALogP 0.44, HBA 8, HBD 5, PSA 127.76, QED 0.53
Compound (SMILES): CN(C)c1cc(-c2cc(N3C[C@H](O)[C@@H](O)C3)ccc2O)nc(N)n1
InChIKey: JOVKKVDNLDKENF-KBPBESRZSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 in presence of 100 uM ATP
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 331.38, ALogP 0.04, HBA 8, HBD 4, PSA 118.97, QED 0.62
Compound (SMILES): Nc1nc(-c2cc(N3C[C@H](O)[C@@H](O)C3)ccc2O)cc(N2CCOCC2)n1
InChIKey: ACXOEEATUCCUJW-HOTGVXAUSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 in presence of 100 uM ATP
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 373.41, ALogP -0.19, HBA 9, HBD 4, PSA 128.2, QED 0.58
Compound (SMILES): CN1CCN(c2cc(-c3cc(N4C[C@H](O)[C@@H](O)C4)ccc3O)nc(N)n2)CC1
InChIKey: JBYQAIUKYVTEFI-IRXDYDNUSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 in presence of 100 uM ATP
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 386.46, ALogP -0.28, HBA 9, HBD 4, PSA 122.21, QED 0.56
Compound (SMILES): Nc1nc(NCCN2CCOCC2)cc(-c2cc(N3C[C@H](O)[C@@H](O)C3)ccc2O)n1
InChIKey: JZXFOFIIRIBORV-ROUUACIJSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 in presence of 100 uM ATP
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 416.48, ALogP -0.28, HBA 10, HBD 5, PSA 140.23, QED 0.43
Compound (SMILES): Nc1nc(NC2CCCC2)cc(-c2cc(N3C[C@H](O)[C@@H](O)C3)ccc2O)n1
InChIKey: HSEUQWUJSFQRHV-IRXDYDNUSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 in presence of 100 uM ATP
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 371.44, ALogP 1.33, HBA 8, HBD 5, PSA 127.76, QED 0.54
Compound (SMILES): Nc1nc(NC2CCCCC2)cc(-c2cc(N3C[C@H](O)[C@@H](O)C3)ccc2O)n1
InChIKey: FDEXXQUKUXAVRQ-ROUUACIJSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 in presence of 100 uM ATP
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 385.47, ALogP 1.72, HBA 8, HBD 5, PSA 127.76, QED 0.54
Compound (SMILES): CN(CCNC[C@H](O)c1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1ccccc1
InChIKey: GWDLQAAVOQBLDF-IBGZPJMESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human adrenergic beta2 receptor expressed in H292 cells assessed as intracellular cAMP accumulation after 1 hr
Measurement: EC50 = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 459.57, ALogP 2.03, HBA 7, HBD 4, PSA 114.89, QED 0.31
Compound (SMILES): COc1ccc(CCNCCN(C)C(=O)CCOCCc2ccccc2)c2sc(=O)[nH]c12
InChIKey: RAMGBACJQDSDMH-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human adrenergic beta2 receptor expressed in H292 cells assessed as intracellular cAMP accumulation after 1 hr
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 457.6, ALogP 2.84, HBA 6, HBD 2, PSA 83.66, QED 0.39
Compound (SMILES): CC(C)(CNCCc1ccc(O)c2[nH]c(=O)sc12)NC(=O)CCOCCc1ccccc1
InChIKey: JDHDRIGYAWQOJE-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human adrenergic beta2 receptor expressed in H292 cells assessed as intracellular cAMP accumulation after 1 hr
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 457.6, ALogP 2.97, HBA 6, HBD 4, PSA 103.45, QED 0.31
Compound (SMILES): CCCCN(CCN(C)CCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1ccccc1
InChIKey: VPMMIBFIVDNRHD-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human adrenergic beta2 receptor expressed in H292 cells assessed as intracellular cAMP accumulation after 1 hr
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 499.68, ALogP 4.05, HBA 6, HBD 2, PSA 85.87, QED 0.31
Compound (SMILES): COc1ccc(NCCC2(c3ccccc3)CCOC(C)(C)C2)cc1
InChIKey: DAIMPQROONYPRP-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of human recombinant C-terminal His6-tagged ICMT assessed as methylation of N-acetyl-S-geranylgeranylcysteine using SAM as methyl donor substrate after 1 hr by fluorometric assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 339.48, ALogP 5.02, HBA 3, HBD 1, PSA 30.49, QED 0.8
Compound (SMILES): COc1cc(NCCC2(c3ccccc3)CCOC(C)(C)C2)ccc1C
InChIKey: OWMWQYJSCGDQNJ-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of human recombinant C-terminal His6-tagged ICMT assessed as methylation of N-acetyl-S-geranylgeranylcysteine using SAM as methyl donor substrate after 1 hr by fluorometric assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 353.51, ALogP 5.33, HBA 3, HBD 1, PSA 30.49, QED 0.76
Compound (SMILES): COc1ccc(NCCC2(c3ccccc3)CCOC(C)(C)C2)cc1OC
InChIKey: RXRNRRDRMFLJER-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of human recombinant C-terminal His6-tagged ICMT assessed as methylation of N-acetyl-S-geranylgeranylcysteine using SAM as methyl donor substrate after 1 hr by fluorometric assay
Measurement: IC50 = 652 nM (pChEMBL 6.190000057220459)
Descriptors: MW 369.51, ALogP 5.03, HBA 4, HBD 1, PSA 39.72, QED 0.74
Compound (SMILES): CC1(C)CC(CCNc2cccc(OC(F)(F)F)c2)(c2ccccc2)CCO1
InChIKey: FTRVOMSNEXBJAB-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of human recombinant C-terminal His6-tagged ICMT assessed as methylation of N-acetyl-S-geranylgeranylcysteine using SAM as methyl donor substrate after 1 hr by fluorometric assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 393.45, ALogP 5.91, HBA 3, HBD 1, PSA 30.49, QED 0.66
Compound (SMILES): CC1(C)CC(CCNc2ccc(OC(F)(F)F)cc2)(c2ccccc2)CCO1
InChIKey: PTOCAJDOXSOQLE-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of human recombinant C-terminal His6-tagged ICMT assessed as methylation of N-acetyl-S-geranylgeranylcysteine using SAM as methyl donor substrate after 1 hr by fluorometric assay
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 393.45, ALogP 5.91, HBA 3, HBD 1, PSA 30.49, QED 0.66
Compound (SMILES): CN(C)c1cccc(NCCC2(c3ccccc3)CCOC(C)(C)C2)c1
InChIKey: MBZHPWOXFNSVKA-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of human recombinant C-terminal His6-tagged ICMT assessed as methylation of N-acetyl-S-geranylgeranylcysteine using SAM as methyl donor substrate after 1 hr by fluorometric assay
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 352.52, ALogP 5.08, HBA 3, HBD 1, PSA 24.5, QED 0.78
Compound (SMILES): CC1(C)CC(CCNc2cccc(O)c2)(c2ccccc2)CCO1
InChIKey: SLTAGALKZAWBTD-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of human recombinant C-terminal His6-tagged ICMT assessed as methylation of N-acetyl-S-geranylgeranylcysteine using SAM as methyl donor substrate after 1 hr by fluorometric assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 325.45, ALogP 4.72, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): CC1(C)CC(CCNc2cccc(C#N)c2)(c2ccccc2)CCO1
InChIKey: LUMXAIMCGVJWLI-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of human recombinant C-terminal His6-tagged ICMT assessed as methylation of N-acetyl-S-geranylgeranylcysteine using SAM as methyl donor substrate after 1 hr by fluorometric assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 334.46, ALogP 4.89, HBA 3, HBD 1, PSA 45.05, QED 0.85
Compound (SMILES): CC1(C)CC(CCNc2ccc(C#N)cc2)(c2ccccc2)CCO1
InChIKey: CLYVRUUIHVQWOQ-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of human recombinant C-terminal His6-tagged ICMT assessed as methylation of N-acetyl-S-geranylgeranylcysteine using SAM as methyl donor substrate after 1 hr by fluorometric assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 334.46, ALogP 4.89, HBA 3, HBD 1, PSA 45.05, QED 0.85