lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)c1ccc(C(NC(=O)Cc2ccccc2)NC(=O)Cc2ccccc2)cc1
InChIKey: NVAPTGCRXPIJOZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inverse agonist activity at human CB2 receptor expressed in CHO cells assessed as increase in forskolin-induced cAMP accumulation incubated for 45 mins by TR-FRET method based LANCE cAMP assay
Measurement: EC50 = 4.11 nM (pChEMBL 8.390000343322754)
Descriptors: MW 400.52, ALogP 4.53, HBA 2, HBD 2, PSA 58.2, QED 0.55
Compound (SMILES): COc1ccc(C(NC(=O)Cc2ccccc2)NC(=O)Cc2ccccc2)cc1
InChIKey: YJSDMQHDAOUJBO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO cells incubated for 1 hr
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 388.47, ALogP 3.41, HBA 3, HBD 2, PSA 67.43, QED 0.58
Compound (SMILES): CC(C)Oc1ccc(C(NC(=O)Cc2ccccc2)NC(=O)Cc2ccccc2)cc1
InChIKey: NNCRYURHEOSSRP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO cells incubated for 1 hr
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 416.52, ALogP 4.19, HBA 3, HBD 2, PSA 67.43, QED 0.51
Compound (SMILES): O=C(Cc1ccccc1)NC(NC(=O)Cc1ccccc1)c1ccc(C(F)(F)F)cc1
InChIKey: UMAINBPASNFACL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO cells incubated for 1 hr
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 426.44, ALogP 4.42, HBA 2, HBD 2, PSA 58.2, QED 0.55
Compound (SMILES): CCN(CC)c1ccc(C(NC(=O)Cc2ccccc2)NC(=O)Cc2ccccc2)cc1
InChIKey: UBCZXHSQAKQJEQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inverse agonist activity at human CB2 receptor expressed in CHO cells assessed as increase in forskolin-induced cAMP accumulation incubated for 45 mins by TR-FRET method based LANCE cAMP assay
Measurement: EC50 = 5.73 nM (pChEMBL 8.239999771118164)
Descriptors: MW 429.56, ALogP 4.25, HBA 3, HBD 2, PSA 61.44, QED 0.47
Compound (SMILES): CC(C)c1ccc(NC(=O)c2cccc(-c3nn([C@@H]4CCCN(C(=O)/C=C/CN5CCN(CCN)CC5)C4)c4ncnc(N)c34)c2)cc1
InChIKey: KFLRDJSBPGBGOL-JLRXKOEZSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Covalent inhibition of ITK in presence of 1 mM ATP
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 650.83, ALogP 3.75, HBA 10, HBD 3, PSA 151.53, QED 0.22
Compound (SMILES): C=CC(=O)N1CCCC(n2nc(-c3cccc(C(=O)Nc4cccc(C(C)(C)C)c4)c3)c3c(N)ncnc32)C1
InChIKey: RMAUIYTVKFMOGP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Covalent inhibition of ITK in human Jurkat cells assessed as inhibition of anti-CD3 antibody-stimulated PLCgamma phosphorylation pre-incubated before anti-CD3 antibody challenge by Western blotting
Measurement: IC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 523.64, ALogP 4.97, HBA 7, HBD 2, PSA 119.03, QED 0.36
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)Nc4ccc(C(C)C)cc4)c3)c3c(N)ncnc32)C1
InChIKey: GLJLGEAWRQBSGD-HSZRJFAPSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Covalent inhibition of ITK in human whole blood assessed as inhibition of anti-CD3 antibody-stimulated IL2 production pre-incubated before anti-CD3 antibody challenge
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 509.61, ALogP 4.8, HBA 7, HBD 2, PSA 119.03, QED 0.36
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)Nc4ccc(C(C)C)c(C)c4)c3)c3c(N)ncnc32)C1
InChIKey: CGJVMKJGKFEHTL-HSZRJFAPSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Covalent inhibition of ITK in human whole blood assessed as inhibition of anti-CD3 antibody-stimulated IL2 production pre-incubated before anti-CD3 antibody challenge
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 523.64, ALogP 5.11, HBA 7, HBD 2, PSA 119.03, QED 0.34
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)NCc4ccc(C(C)(C)C)cc4)c3)c3c(N)ncnc32)C1
InChIKey: SJJNZHHGZMUFIM-XMMPIXPASA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Covalent inhibition of ITK in human whole blood assessed as inhibition of anti-CD3 antibody-stimulated IL2 production pre-incubated before anti-CD3 antibody challenge
Measurement: IC50 = 6731 nM (pChEMBL 5.170000076293945)
Descriptors: MW 537.67, ALogP 4.65, HBA 7, HBD 2, PSA 119.03, QED 0.35
Compound (SMILES): C=CC(=O)N1CCC[C@H](n2nc(-c3cccc(C(=O)Nc4ccc(C(C)C)cc4)c3)c3c(N)ncnc32)C1
InChIKey: GLJLGEAWRQBSGD-QHCPKHFHSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Covalent inhibition of ITK in presence of 1 mM ATP
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 509.61, ALogP 4.8, HBA 7, HBD 2, PSA 119.03, QED 0.36
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccccc1F
InChIKey: HSALPTZHVKEDOV-RBUKOAKNSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine form human alpha7 nAchR expressed in HEK293 cells
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 339.41, ALogP 2.66, HBA 3, HBD 1, PSA 45.23, QED 0.93
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccc(F)cc1
InChIKey: OQFNODATXJBYQO-RBUKOAKNSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine form human alpha7 nAchR expressed in HEK293 cells
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 339.41, ALogP 2.66, HBA 3, HBD 1, PSA 45.23, QED 0.93
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccccc1Cl
InChIKey: LHDIBSOURPEVKN-RBUKOAKNSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine form human alpha7 nAchR expressed in HEK293 cells
Measurement: Ki = 2156 nM (pChEMBL 5.670000076293945)
Descriptors: MW 355.87, ALogP 3.17, HBA 3, HBD 1, PSA 45.23, QED 0.92
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cccc(Cl)c1
InChIKey: IPFZKDYPXYBFPN-RBUKOAKNSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine form human alpha7 nAchR expressed in HEK293 cells
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 355.87, ALogP 3.17, HBA 3, HBD 1, PSA 45.23, QED 0.92
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccc(Cl)cc1
InChIKey: GMCFDFMIXXOVSH-RBUKOAKNSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine form human alpha7 nAchR expressed in HEK293 cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 355.87, ALogP 3.17, HBA 3, HBD 1, PSA 45.23, QED 0.92
Compound (SMILES): CN(C)c1ccc(C(=O)N[C@@H]2C3CCN(CC3)[C@H]2Cc2cccnc2)cc1
InChIKey: IJYFQAUVWBRZIV-LEWJYISDSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine form human alpha7 nAchR expressed in HEK293 cells
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 364.49, ALogP 2.58, HBA 4, HBD 1, PSA 48.47, QED 0.89
Compound (SMILES): COc1ccc(C(=O)N[C@@H]2C3CCN(CC3)[C@H]2Cc2cccnc2)cc1
InChIKey: IKXYPVOSZVQOPI-VQTJNVASSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine form human alpha7 nAchR expressed in HEK293 cells
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 351.45, ALogP 2.53, HBA 4, HBD 1, PSA 54.46, QED 0.9
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccc(O)cc1
InChIKey: QSBXVFFIYCXAMA-RBUKOAKNSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAchR expressed in GH4C1 cells by whole cell patch clamp assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 337.42, ALogP 2.22, HBA 4, HBD 2, PSA 65.46, QED 0.9
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccc(CO)cc1
InChIKey: ZQKHERNWUMQFTD-VQTJNVASSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine form human alpha7 nAchR expressed in HEK293 cells
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 351.45, ALogP 2.01, HBA 4, HBD 2, PSA 65.46, QED 0.86
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccc(O)c(F)c1
InChIKey: RWGCYZQZMFBNFU-PKOBYXMFSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine form human alpha7 nAchR expressed in HEK293 cells
Measurement: Ki = 52.5 nM (pChEMBL 7.28000020980835)
Descriptors: MW 355.41, ALogP 2.36, HBA 4, HBD 2, PSA 65.46, QED 0.88
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccc(Cl)cc1Cl
InChIKey: BAFBQYNOMPRHPB-RBUKOAKNSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine form human alpha7 nAchR expressed in HEK293 cells
Measurement: Ki = 851 nM (pChEMBL 6.070000171661377)
Descriptors: MW 390.31, ALogP 3.82, HBA 3, HBD 1, PSA 45.23, QED 0.86
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccc(Cl)c(Cl)c1
InChIKey: VWRPUTHGEXQRJZ-RBUKOAKNSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine form human alpha7 nAchR expressed in HEK293 cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 390.31, ALogP 3.82, HBA 3, HBD 1, PSA 45.23, QED 0.86
Compound (SMILES): COc1cc(F)c(C(=O)N[C@@H]2C3CCN(CC3)[C@H]2Cc2cccnc2)c(F)c1
InChIKey: FZZUWACJRQRLAZ-AZUAARDMSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine form human alpha7 nAchR expressed in HEK293 cells
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 387.43, ALogP 2.8, HBA 4, HBD 1, PSA 54.46, QED 0.86
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccc2c(c1)OCCO2
InChIKey: DEEMEUSWISNMSM-GHTZIAJQSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine form human alpha7 nAchR expressed in HEK293 cells
Measurement: Ki = 24.1 nM (pChEMBL 7.619999885559082)
Descriptors: MW 379.46, ALogP 2.29, HBA 5, HBD 1, PSA 63.69, QED 0.88
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cccnc1
InChIKey: XJLDXCLTUUUPIQ-ZWKOTPCHSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine form human alpha7 nAchR expressed in HEK293 cells
Measurement: Ki = 1803 nM (pChEMBL 5.739999771118164)
Descriptors: MW 322.41, ALogP 1.91, HBA 4, HBD 1, PSA 58.12, QED 0.93
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccccn1
InChIKey: ZWCVNJVVVNDHTO-ZWKOTPCHSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine form human alpha7 nAchR expressed in HEK293 cells
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 322.41, ALogP 1.91, HBA 4, HBD 1, PSA 58.12, QED 0.93
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccncc1
InChIKey: JKXKWTHSBZEWKL-ZWKOTPCHSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine form human alpha7 nAchR expressed in HEK293 cells
Measurement: Ki = 961 nM (pChEMBL 6.019999980926514)
Descriptors: MW 322.41, ALogP 1.91, HBA 4, HBD 1, PSA 58.12, QED 0.93
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cc(Cl)ccn1
InChIKey: PZPSERSCCGRYEF-ZWKOTPCHSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine form human alpha7 nAchR expressed in HEK293 cells
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 356.86, ALogP 2.57, HBA 4, HBD 1, PSA 58.12, QED 0.91
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccc(Cl)cn1
InChIKey: OFTPVHUJNOOXJO-ZWKOTPCHSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine form human alpha7 nAchR expressed in HEK293 cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 356.86, ALogP 2.57, HBA 4, HBD 1, PSA 58.12, QED 0.91
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cccc(Cl)n1
InChIKey: OVWAOLNXIDXPGM-FUHWJXTLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine form human alpha7 nAchR expressed in HEK293 cells
Measurement: Ki = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 356.86, ALogP 2.57, HBA 4, HBD 1, PSA 58.12, QED 0.86
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccc2ccccc2n1
InChIKey: KKHBYNBHPMWTCF-FCHUYYIVSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine form human alpha7 nAchR expressed in HEK293 cells
Measurement: Ki = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 372.47, ALogP 3.07, HBA 4, HBD 1, PSA 58.12, QED 0.76
Compound (SMILES): Nc1ncccc1-c1nc2cccnc2n1-c1ccc(CC(=O)Nc2ccccc2)cc1
InChIKey: QMMOUPNLBRDPCF-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 (1 to 481) expressed in Sf9 cells using biotin-GRPRTSSFAEG as substrate after 20 mins by Alpha-screen assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 420.48, ALogP 4.25, HBA 6, HBD 2, PSA 98.72, QED 0.44
Compound (SMILES): Nc1ncccc1-c1nc2cccnc2n1-c1ccc(CNC(=O)c2ccccc2)cc1
InChIKey: RBDDOEXDQAPTRT-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 in human A2780 cells assessed as phosphorylation of Akt at S473 after 2 hrs by Western Blot analysis
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 420.48, ALogP 3.99, HBA 6, HBD 2, PSA 98.72, QED 0.45
Compound (SMILES): Nc1ncccc1-c1nc2cc(Br)cnc2n1-c1ccc(CNC(=O)c2ccccc2)cc1
InChIKey: GMGPXHZXUDDIDY-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 (1 to 481) expressed in Sf9 cells using biotin-GRPRTSSFAEG as substrate after 20 mins by Alpha-screen assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 499.37, ALogP 4.76, HBA 6, HBD 2, PSA 98.72, QED 0.36
Compound (SMILES): Nc1ncccc1-c1nc2cc(C3CCCC3)cnc2n1-c1ccc(CNC(=O)c2ccccc2)cc1
InChIKey: NSAYDSOCAFUODA-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 (1 to 481) expressed in Sf9 cells using biotin-GRPRTSSFAEG as substrate after 20 mins by Alpha-screen assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 488.6, ALogP 5.65, HBA 6, HBD 2, PSA 98.72, QED 0.32
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(CC(=O)Nc5ccccc5)cc4)c3n2)c1
InChIKey: HELQJUWSTQCERT-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt 1 in human A2780 cells assessed as phosphorylation of Akt at T308 after 2 hrs by Western Blot analysis
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 553.63, ALogP 5.87, HBA 7, HBD 3, PSA 127.82, QED 0.23
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(CC(=O)Nc5cccc(F)c5)cc4)c3n2)c1
InChIKey: XZDBUFJDOOKECF-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt 1 in human AN3CA cells assessed as phosphorylation of Akt at T308 after 2 hrs by Western Blot analysis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 571.62, ALogP 6.01, HBA 7, HBD 3, PSA 127.82, QED 0.22
Compound (SMILES): Nc1ncccc1-c1nc2ccc(-c3cccnc3)nc2n1-c1ccc(CC(=O)Nc2ccccc2)cc1
InChIKey: ZGLFXQWORRZAMQ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 in human A2780 cells assessed as phosphorylation PRAS40 at T246 after 2 hrs by Western Blot analysis
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 497.56, ALogP 5.31, HBA 7, HBD 2, PSA 111.61, QED 0.32
Compound (SMILES): Nc1ncccc1-c1nc2cc(-c3ccccc3)cnc2n1-c1ccc(CNC(=O)c2ccccc2)cc1
InChIKey: GBDIQLKYOXQPND-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 in human AN3CA cells assessed as phosphorylation PRAS40 at T246 after 2 hrs by Western Blot analysis
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 496.57, ALogP 5.66, HBA 6, HBD 2, PSA 98.72, QED 0.31
Compound (SMILES): Nc1ncccc1-c1nc2cc(-c3cccnc3)cnc2n1-c1ccc(CNC(=O)c2ccccc2)cc1
InChIKey: WVQVQQXBOHNXQR-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 in human A2780 cells assessed as phosphorylation of Akt at S473 after 2 hrs by Western Blot analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 497.56, ALogP 5.06, HBA 7, HBD 2, PSA 111.61, QED 0.33
Compound (SMILES): Nc1ncccc1-c1nc2ccc(-c3cccnc3)nc2n1-c1ccc(CNC(=O)c2ccccc2)cc1
InChIKey: CUYYDAXVKOOZIZ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 in human AN3CA cells assessed as phosphorylation PRAS40 at T246 after 2 hrs by Western Blot analysis
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 497.56, ALogP 5.06, HBA 7, HBD 2, PSA 111.61, QED 0.33
Compound (SMILES): Nc1ncccc1-c1nc2cc(-c3cccnc3)cnc2n1-c1ccc(CNC(=O)c2cccc(F)c2)cc1
InChIKey: UPHGVXCHTAFIFV-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt 1 in human A2780 cells assessed as phosphorylation of Akt at T308 after 2 hrs by Western Blot analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 515.55, ALogP 5.2, HBA 7, HBD 2, PSA 111.61, QED 0.32
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(CNC(=O)c5ccccc5)cc4)c3n2)c1
InChIKey: ODXGZMFSEOVGAX-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 in human AN3CA cells assessed as phosphorylation PRAS40 at T246 after 2 hrs by Western Blot analysis
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 553.63, ALogP 5.62, HBA 7, HBD 3, PSA 127.82, QED 0.24
Compound (SMILES): Nc1ncccc1-c1nc2ccc(-c3ccccc3)nc2n1-c1ccc(CNC(=O)c2ccccc2)cc1
InChIKey: AOMCLUHHIWNPGC-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt 1 in human A2780 cells assessed as phosphorylation of Akt at T308 after 2 hrs by Western Blot analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 496.57, ALogP 5.66, HBA 6, HBD 2, PSA 98.72, QED 0.31
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(CNC(=O)c5cccc(F)c5)cc4)c3n2)c1
InChIKey: WFDHLKUQFQCHKF-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 in human AN3CA cells assessed as phosphorylation PRAS40 at T246 after 2 hrs by Western Blot analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 571.62, ALogP 5.76, HBA 7, HBD 3, PSA 127.82, QED 0.22
Compound (SMILES): Nc1ncccc1-c1nc2ccc(-c3cccnc3)nc2n1-c1ccc(CNC(=O)c2cccc(F)c2)cc1
InChIKey: BGRFUXZINUEIPZ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 in human A2780 cells assessed as phosphorylation PRAS40 at T246 after 2 hrs by Western Blot analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 515.55, ALogP 5.2, HBA 7, HBD 2, PSA 111.61, QED 0.32
Compound (SMILES): CC(C)(C)c1ccc(-n2c(-c3cccnc3N)nc3cccnc32)cc1
InChIKey: ZRZWDPLGTAJRFF-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of full length unphosphorylated AKT3 (1 to 479 residues) (unknown origin) expressed in baculovirus infected Sf9 insect cells using biotin-GRPRTSSFAEG as substrate preincubated for 20 mins followed by substrate addition measured after 30 mins by Alphascreen assay
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 343.43, ALogP 4.36, HBA 5, HBD 1, PSA 69.62, QED 0.59
Compound (SMILES): Cc1cc(N)n2nc(SCc3ccccc3)nc2n1
InChIKey: YADKEMSSYKJABZ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in Escherichia coli BL21(DE) using H3K4me2 substrate by amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 271.35, ALogP 2.31, HBA 6, HBD 1, PSA 69.1, QED 0.74
Compound (SMILES): NC1=N[C@](c2ccncc2)(c2cccc(-c3cncnc3)c2)c2cccc(F)c21
InChIKey: JTYGZAPMRYLRCN-HSZRJFAPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SH-SY5Y cells assessed as inhibition of sAPPbeta release after 16 hrs by immunoassay
Measurement: IC50 = 8.25 nM (pChEMBL 8.079999923706055)
Descriptors: MW 381.41, ALogP 3.69, HBA 5, HBD 1, PSA 77.05, QED 0.59
Compound (SMILES): NC1=NC(c2cccc(-c3cncnc3)c2)(c2ccnc(C(F)(F)F)c2)c2cccc(F)c21
InChIKey: KJPBADHCKFUMIL-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using (europium)CEVNLDAEFK(Qsy7) as substrate incubated for 10 mins prior to substrate addition measured after 15 mins by TR-FRET assay
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 449.41, ALogP 4.71, HBA 5, HBD 1, PSA 77.05, QED 0.46
Compound (SMILES): NC1=N[C@](c2ccnc(C(F)(F)F)c2)(c2ccc(F)c(-c3cncnc3)c2)c2cccc(F)c21
InChIKey: UDQUVXUVXUGJFO-QHCPKHFHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using (europium)CEVNLDAEFK(Qsy7) as substrate incubated for 10 mins prior to substrate addition measured after 15 mins by TR-FRET assay
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 467.4, ALogP 4.85, HBA 5, HBD 1, PSA 77.05, QED 0.44
Compound (SMILES): NC1=N[C@@](c2cccc(-c3cncnc3)c2)(c2ccnc(C(F)F)c2)c2cccc(F)c21
InChIKey: MRXBCEQZNKUUIP-DEOSSOPVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SH-SY5Y cells assessed as inhibition of sAPPbeta release after 16 hrs by immunoassay
Measurement: IC50 = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 431.42, ALogP 4.63, HBA 5, HBD 1, PSA 77.05, QED 0.51
Compound (SMILES): NC1=N[C@@](c2cccc(-c3cncnc3)c2)(c2ccnc(C(F)F)c2)c2cc(F)cc(F)c21
InChIKey: XCGKBIOLPVAHCG-DEOSSOPVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SH-SY5Y cells assessed as inhibition of sAPPbeta release after 16 hrs by immunoassay
Measurement: IC50 = 8.64 nM (pChEMBL 8.0600004196167)
Descriptors: MW 449.41, ALogP 4.77, HBA 5, HBD 1, PSA 77.05, QED 0.46
Compound (SMILES): COc1c(C)cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)c3c(F)cccc32)nc1C
InChIKey: DJUIWDIVXGOXBA-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SH-SY5Y cells assessed as inhibition of sAPPbeta release after 16 hrs by immunoassay
Measurement: IC50 = 2.92 nM (pChEMBL 8.539999961853027)
Descriptors: MW 439.49, ALogP 4.31, HBA 6, HBD 1, PSA 86.28, QED 0.51
Compound (SMILES): Cc1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)c3c(F)cccc32)cn(C)c1=O
InChIKey: PWBMZGIIIRTNKV-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SH-SY5Y cells assessed as inhibition of sAPPbeta release after 16 hrs by immunoassay
Measurement: IC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 425.47, ALogP 3.3, HBA 6, HBD 1, PSA 86.16, QED 0.55
Compound (SMILES): CC(=O)c1sc(Nc2ccc(C)c(Cl)c2)nc1C
InChIKey: SBNXUOFSARYYOV-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH using dihydroorotate substrate by DCIP assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 280.78, ALogP 4.36, HBA 4, HBD 1, PSA 41.99, QED 0.85
Compound (SMILES): COc1ccc(NC(=O)C(C)Nc2nc3c(cnn3-c3ccccc3Cl)c(=O)[nH]2)cc1
InChIKey: NGJKWXIPEUHCJA-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Binding affinity to human PDE5A1 catalytic domain (535 to 860 amino acid residues) expressed in Escherichia coli BL21 using [3H]cGMP as substrate after 15 mins by liquid scintillation counter
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 438.88, ALogP 3.21, HBA 7, HBD 3, PSA 113.93, QED 0.43
Compound (SMILES): CCNc1nc(Nc2cc(F)c(C(=O)N3CCOCC3)cc2OC)ncc1C(F)(F)F
InChIKey: XCFLWTZSJYBCPF-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human LRRK2 (970 to 2527 residues) G2019S mutant expressed in baculovirus preincubated for 30 mins followed by fluorescein-LRRKtide substrate addition after 2 hrs by TR-FRET assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 443.4, ALogP 3.29, HBA 7, HBD 2, PSA 88.61, QED 0.66
Compound (SMILES): N#Cc1cncc(C2=C[C@H]3CNC[C@@H](C2)C3)c1
InChIKey: DEXLAAAKAUMETM-WDEREUQCSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in human SH-SY5Y cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 225.3, ALogP 1.97, HBA 3, HBD 1, PSA 48.71, QED 0.79
Compound (SMILES): COc1ccc(-c2nsc(C)c2C(=O)/N=C(\N)NCc2cc(Cl)c(NC(=O)CN3CCC3)c(Cl)c2)cc1
InChIKey: ONJQQUAGPQLJGS-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 561.5, ALogP 4.32, HBA 6, HBD 3, PSA 121.94, QED 0.28
Compound (SMILES): COc1ccc(-c2nsc(C)c2C(=O)/N=C(\N)NCc2cc(C)c(NC(=O)CN3CCC3)c(Cl)c2)cc1
InChIKey: MAZOCELXDHAJLH-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 541.08, ALogP 3.98, HBA 6, HBD 3, PSA 121.94, QED 0.29
Compound (SMILES): COc1ccc(-c2nsc(C)c2C(=O)/N=C(\N)NCc2cc(Cl)c(N)c(Cl)c2)cc1
InChIKey: DPJQBOWFYJTIJB-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 464.38, ALogP 4.26, HBA 5, HBD 3, PSA 115.62, QED 0.3
Compound (SMILES): COc1ccc(-c2nsc(C)c2C(=O)/N=C(\N)NCc2cc(Cl)c(NC(C)=O)c(Cl)c2)cc1
InChIKey: LMPLDVJAORQVGC-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 506.42, ALogP 4.64, HBA 5, HBD 3, PSA 118.7, QED 0.33
Compound (SMILES): COc1ccc(-c2noc(C)c2C(=O)/N=C(\N)NCc2cc(Cl)cc(Cl)c2)cc1
InChIKey: DFAMLAZFSKMPLB-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 433.3, ALogP 4.21, HBA 4, HBD 2, PSA 102.74, QED 0.46
Compound (SMILES): Nc1ccccc1NC(=O)/C=C/c1ccc([C@H]2CN(CCO)C[C@@H]2C(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: SGKCFBSHEIOVRA-XPYDGVJRSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes in presence of NADPH by LC-MS/MS method
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 505.02, ALogP 4.22, HBA 5, HBD 4, PSA 107.69, QED 0.27
Compound (SMILES): CC(C)(O)CN1C[C@H](C(=O)Nc2ccc(Cl)cc2)[C@@H](c2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)C1
InChIKey: KDHZEOLHBGWCJL-PAJWBHGYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes in presence of NADPH by LC-MS/MS method
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 533.07, ALogP 5, HBA 5, HBD 4, PSA 107.69, QED 0.24
Compound (SMILES): CNc1ccn2ncc(C(=O)Nc3cc(C)nn3-c3cccc(Cl)c3)c2n1
InChIKey: GRKVHVFMHBOEFZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.83, ALogP 3.17, HBA 7, HBD 2, PSA 89.14, QED 0.57
Compound (SMILES): O=C(Nc1cccnc1-c1cccc(Cl)c1)c1cnn2cccnc12
InChIKey: MQGLDOPILNOMIH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.78, ALogP 3.7, HBA 5, HBD 1, PSA 72.18, QED 0.61
Compound (SMILES): Cc1cc(NC(=O)c2cnn3cccnc23)c(-c2cccc(Cl)c2)cn1
InChIKey: MHVVFDUISIWISF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.81, ALogP 4.01, HBA 5, HBD 1, PSA 72.18, QED 0.6
Compound (SMILES): Cn1cc(-c2cccc(Cl)c2)c(NC(=O)c2cnn3cccnc23)n1
InChIKey: OSUIVZWZMLHYTB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.79, ALogP 3.04, HBA 6, HBD 1, PSA 77.11, QED 0.61
Compound (SMILES): Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cccc(Cl)c2)n1
InChIKey: QOQWGXFCUOWNQI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.79, ALogP 3.04, HBA 6, HBD 1, PSA 77.11, QED 0.61
Compound (SMILES): Cn1cc(NC(=O)c2cnn3ccc(N)nc23)c(-c2cccc(Cl)c2)n1
InChIKey: TTWJUJRTJUODCG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.8, ALogP 2.62, HBA 7, HBD 2, PSA 103.13, QED 0.58
Compound (SMILES): Nc1ccn2ncc(C(=O)Nc3conc3-c3cccc(Cl)c3)c2n1
InChIKey: LVTOASRSQVQBSU-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: JAK1 and TYK2 Inhibition Assay: To determine inhibition constants (Ki), compounds were diluted serially in DMSO and added to 50 uL kinase reactions containing 1.5 nM JAK1, 0.2 nM purified JAK2 or 1 nM purified TYK2 enzyme, 100 mM Hepes pH7.2, 0.015% Brij-35, 1.5 uM peptide substrate, 25 uM ATP, 10 mM MgCl2, 4 mM DTT at a final DMSO concentration of 2%. Reactions were incubated at 22Â° C. in 384-well polypropylene microtiter plates for 30 minutes and then stopped by addition of 25 uL of an EDTA containing solution (100 mM Hepes pH 7.2, 0.015% Brij-35, 150 mM EDTA), resulting in a final EDTA concentration of 50 mM. After termination of the kinase reaction, the proportion of phosphorylated product was determined as a fraction of total peptide substrate using the Caliper LabChip 3000 according to the manufacturer's specifications. Ki values were then determined using the Morrison tight binding model (Morrison, J. F., Biochim. Biophys. Acta. 185:269-296 (1969).
Measurement: Ki = 36.1 nM (pChEMBL 7.440000057220459)
Descriptors: MW 354.76, ALogP 2.87, HBA 7, HBD 2, PSA 111.34, QED 0.58
Compound (SMILES): OCCc1cc(-c2cncc(OC[C@@H]3CCCN3)c2)on1
InChIKey: AZBCGDLXFUVTPO-ZDUSSCGKSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in human SH-SY5Y cells assessed as inhibition of 86Rb+ efflux preincubated for 10 mins by liquid scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 289.34, ALogP 1.4, HBA 6, HBD 2, PSA 80.41, QED 0.84
Compound (SMILES): OCCCc1cc(-c2cncc(OC[C@@H]3CCCN3)c2)on1
InChIKey: MCKKZFLYGFKKCU-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in human SH-SY5Y cells assessed as inhibition of 86Rb+ efflux preincubated for 10 mins by liquid scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 303.36, ALogP 1.79, HBA 6, HBD 2, PSA 80.41, QED 0.81
Compound (SMILES): CN1CCC[C@H]1COc1cncc(-c2cc(CCO)no2)c1
InChIKey: CEVPPNAINXEGSH-AWEZNQCLSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Agonist activity at human alpha1beta1gammadelta nAChR expressed in human TE671/RD cells assessed as stimulation of 86Rb+ efflux preincubated for 10 mins by liquid scintillation counting
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 303.36, ALogP 1.74, HBA 6, HBD 1, PSA 71.62, QED 0.88
Compound (SMILES): COCCc1cc(-c2cncc(OC[C@@H]3CCN3)c2)on1
InChIKey: OQLGGCKCIDDCBN-ZDUSSCGKSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Agonist activity at human alpha1beta1gammadelta nAChR expressed in human TE671/RD cells assessed as stimulation of 86Rb+ efflux preincubated for 10 mins by liquid scintillation counting
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 289.34, ALogP 1.67, HBA 6, HBD 1, PSA 69.41, QED 0.84
Compound (SMILES): FC(F)CCc1cc(-c2cncc(OC[C@@H]3CCN3)c2)on1
InChIKey: MDQRTKPORXDJTI-LBPRGKRZSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Agonist activity at human alpha1beta1gammadelta nAChR expressed in human TE671/RD cells assessed as stimulation of 86Rb+ efflux preincubated for 10 mins by liquid scintillation counting
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 309.32, ALogP 2.68, HBA 5, HBD 1, PSA 60.18, QED 0.85
Compound (SMILES): FCCCc1cc(-c2cncc(OC[C@@H]3CCN3)c2)on1
InChIKey: KZXHYOKRCVIUQQ-ZDUSSCGKSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Agonist activity at human alpha1beta1gammadelta nAChR expressed in human TE671/RD cells assessed as stimulation of 86Rb+ efflux preincubated for 10 mins by liquid scintillation counting
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 291.33, ALogP 2.38, HBA 5, HBD 1, PSA 60.18, QED 0.85
Compound (SMILES): c1ncc(-c2cc(CCN3CCOCC3)no2)cc1OC[C@@H]1CCN1
InChIKey: BSDAIAUGUUFZOR-INIZCTEOSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in human SH-SY5Y cells assessed as inhibition of 86Rb+ efflux preincubated for 10 mins by liquid scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 344.42, ALogP 1.35, HBA 7, HBD 1, PSA 72.65, QED 0.81
Compound (SMILES): c1ncc(-c2cc(CCN3CCOCC3)no2)cc1OC[C@@H]1CCCN1
InChIKey: OLOFNTFJYWPNBX-KRWDZBQOSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in human SH-SY5Y cells assessed as inhibition of 86Rb+ efflux preincubated for 10 mins by liquid scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 358.44, ALogP 1.74, HBA 7, HBD 1, PSA 72.65, QED 0.81
Compound (SMILES): CCNC(=O)OCCc1cc(-c2cncc(OC[C@@H]3CCN3)c2)on1
InChIKey: RBLSIFSCIAMBSU-AWEZNQCLSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Agonist activity at human alpha1beta1gammadelta nAChR expressed in human TE671/RD cells assessed as stimulation of 86Rb+ efflux preincubated for 10 mins by liquid scintillation counting
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 346.39, ALogP 1.77, HBA 7, HBD 2, PSA 98.51, QED 0.75
Compound (SMILES): CCNC(=O)OCCc1cc(-c2cncc(OC[C@@H]3CCCN3)c2)on1
InChIKey: WYJACLVBUWRJLU-HNNXBMFYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in human SH-SY5Y cells assessed as inhibition of 86Rb+ efflux preincubated for 10 mins by liquid scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 360.41, ALogP 2.16, HBA 7, HBD 2, PSA 98.51, QED 0.74
Compound (SMILES): COc1cc(C(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)ccn1
InChIKey: OBUFHLXWKKVZEG-VFYYNSAKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]Naloxone from mu opioid receptor expressed in CHO cells after 1 hr
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 477.56, ALogP 2.16, HBA 7, HBD 3, PSA 104.15, QED 0.61
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccnnc1
InChIKey: UVRCIWIYURYENI-SZSHLTAVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]Naloxone from mu opioid receptor expressed in CHO cells after 1 hr
Measurement: Ki = 2.07 nM (pChEMBL 8.680000305175781)
Descriptors: MW 448.52, ALogP 1.54, HBA 7, HBD 3, PSA 107.81, QED 0.65
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccncn1
InChIKey: JMTLZAXUTRWYOQ-QODBOBSJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]Naloxone from mu opioid receptor expressed in CHO cells after 1 hr
Measurement: Ki = 2.13 nM (pChEMBL 8.670000076293945)
Descriptors: MW 448.52, ALogP 1.54, HBA 7, HBD 3, PSA 107.81, QED 0.65
Compound (SMILES): O=C(NO)c1cccc(-c2cn(CSc3ccccc3)nn2)c1
InChIKey: DORPIZJGSLWDIY-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.38, ALogP 2.81, HBA 6, HBD 2, PSA 80.04, QED 0.43
Compound (SMILES): O=C(NO)c1cccc(-c2cn(CCc3ccsc3)nn2)c1
InChIKey: AIOBOFRJLHUCLQ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 314.37, ALogP 2.37, HBA 6, HBD 2, PSA 80.04, QED 0.56
Compound (SMILES): O=C(NO)c1cccc(-c2cn(CCc3ccccc3)nn2)c1
InChIKey: HWLOIPFPGVBJBC-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 by fluorometric assay
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 308.34, ALogP 2.31, HBA 5, HBD 2, PSA 80.04, QED 0.56
Compound (SMILES): O=C(NO)c1cccc(-c2cn(Cc3ccccc3)nn2)c1
InChIKey: NMOSUYKJZIGNFZ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 by fluorometric assay
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 294.31, ALogP 2.11, HBA 5, HBD 2, PSA 80.04, QED 0.57
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4nc(Nc5ccccc5)n(C)c4n3)cc2)CC1
InChIKey: ZZSYRUGQSJWOAC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition Assay: The object of this assay was to test the inventive compounds for the kinase inhibitory activity in vitro. In this assay, an isotopic labeling method was used to label the gamma phosphate group on ATP. EGFR (including wild type, L858R mutant type and L858R/T790M double mutant type), VEGFR2, ALK, BTK, c-KIT, c-SRC, MET, PDGFRalpha and FLT3 kinases were tested in vitro for the activity inhibition. Staurosporine was used as a reference molecule (or referred to as a positive control). The kinase inhibitory activities of the tested compounds were expressed in the IC50 value (half inhibition concentration) or the kinase activity inhibitory rate by the tested compounds at 10 uM. The IC50 value can be obtained by the calculation of the inhibitory rates at a series of different concentrations of the tested compounds. 1. Materials:  20mM 3-(N-morpholinyl)propylsulfonic acid (MOPS);  1mM Ethylenediaminetetraacetic acid (EDTA);  0.01% Polyethylene glycol lauryl ether (Brij-35).
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 414.52, ALogP 3.6, HBA 8, HBD 2, PSA 74.14, QED 0.52
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4nc(Nc5ccccc5)n(C5CC5)c4n3)cc2)CC1
InChIKey: WABPITVYBFPGOY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition Assay: The object of this assay was to test the inventive compounds for the kinase inhibitory activity in vitro. In this assay, an isotopic labeling method was used to label the gamma phosphate group on ATP. EGFR (including wild type, L858R mutant type and L858R/T790M double mutant type), VEGFR2, ALK, BTK, c-KIT, c-SRC, MET, PDGFRalpha and FLT3 kinases were tested in vitro for the activity inhibition. Staurosporine was used as a reference molecule (or referred to as a positive control). The kinase inhibitory activities of the tested compounds were expressed in the IC50 value (half inhibition concentration) or the kinase activity inhibitory rate by the tested compounds at 10 uM. The IC50 value can be obtained by the calculation of the inhibitory rates at a series of different concentrations of the tested compounds. 1. Materials:  20mM 3-(N-morpholinyl)propylsulfonic acid (MOPS);  1mM Ethylenediaminetetraacetic acid (EDTA);  0.01% Polyethylene glycol lauryl ether (Brij-35).
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 440.56, ALogP 4.4, HBA 8, HBD 2, PSA 74.14, QED 0.46
Compound (SMILES): CC(C)n1c(Nc2ccccc2)nc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21
InChIKey: BJQHKZQCLPRNHN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition Assay: The object of this assay was to test the inventive compounds for the kinase inhibitory activity in vitro. In this assay, an isotopic labeling method was used to label the gamma phosphate group on ATP. EGFR (including wild type, L858R mutant type and L858R/T790M double mutant type), VEGFR2, ALK, BTK, c-KIT, c-SRC, MET, PDGFRalpha and FLT3 kinases were tested in vitro for the activity inhibition. Staurosporine was used as a reference molecule (or referred to as a positive control). The kinase inhibitory activities of the tested compounds were expressed in the IC50 value (half inhibition concentration) or the kinase activity inhibitory rate by the tested compounds at 10 uM. The IC50 value can be obtained by the calculation of the inhibitory rates at a series of different concentrations of the tested compounds. 1. Materials:  20mM 3-(N-morpholinyl)propylsulfonic acid (MOPS);  1mM Ethylenediaminetetraacetic acid (EDTA);  0.01% Polyethylene glycol lauryl ether (Brij-35).
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 442.57, ALogP 4.65, HBA 8, HBD 2, PSA 74.14, QED 0.45
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4nc(Nc5ccccc5)n(C5CCCC5)c4n3)cc2)CC1
InChIKey: QPOURHROVVCOHC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: P53778
Assay: Inhibition of human recombinant p38gamma by radiometric kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.61, ALogP 5.18, HBA 8, HBD 2, PSA 74.14, QED 0.4
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4nc(Nc5ccccc5)[nH]c4n3)cc2)CC1
InChIKey: FKSOXOHTTFKOQL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition Assay: The object of this assay was to test the inventive compounds for the kinase inhibitory activity in vitro. In this assay, an isotopic labeling method was used to label the gamma phosphate group on ATP. EGFR (including wild type, L858R mutant type and L858R/T790M double mutant type), VEGFR2, ALK, BTK, c-KIT, c-SRC, MET, PDGFRalpha and FLT3 kinases were tested in vitro for the activity inhibition. Staurosporine was used as a reference molecule (or referred to as a positive control). The kinase inhibitory activities of the tested compounds were expressed in the IC50 value (half inhibition concentration) or the kinase activity inhibitory rate by the tested compounds at 10 uM. The IC50 value can be obtained by the calculation of the inhibitory rates at a series of different concentrations of the tested compounds. 1. Materials:  20mM 3-(N-morpholinyl)propylsulfonic acid (MOPS);  1mM Ethylenediaminetetraacetic acid (EDTA);  0.01% Polyethylene glycol lauryl ether (Brij-35).
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 400.49, ALogP 3.59, HBA 7, HBD 3, PSA 85, QED 0.47
Compound (SMILES): Nc1nnc(CCSCCc2nnc(NC(=O)Cc3ccccc3)s2)s1
InChIKey: SWXIKLMDWGQGKU-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Enzyme Assay: Compounds were assessed for their ability to inhibit the enzymatic activity of a recombinant form of Glutaminase 1 (GAC) using a biochemical assay that couples the production of glutamate (liberated by GAC) to glutamate dehydrogenase (GDH) and measuring the change in absorbance for the reduction of NAD+ to NADH.
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 406.56, ALogP 2.67, HBA 9, HBD 2, PSA 106.68, QED 0.53
Compound (SMILES): N[C@@H]1c2cccnc2[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)CC[C@H]1c1cccc(F)c1F
InChIKey: KRNAOFGYEFKHPB-ANJVHQHFSA-N
Target: Cytochrome P450 2E1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05181
Assay: Inhibition of human recombinant CYP2E1 after 45 mins by fluorescence assay
Measurement: IC50 >= 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 534.57, ALogP 4.49, HBA 7, HBD 2, PSA 119.13, QED 0.37
Compound (SMILES): Cc1cc(O)n2nc(SCc3cccc(Cl)c3)nc2n1
InChIKey: BREFQHHKHCSFTB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant GST-tagged EGFR L858R mutant expressed in baculovirus expression system reduction in phosphorylation using tyrosine 4 peptide as substrate after 60 mins FRET based Z'-LYTE assay
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 306.78, ALogP 3.08, HBA 6, HBD 1, PSA 63.31, QED 0.75
Compound (SMILES): CC1(C)CN(CC/C=C2/c3cc(C(=O)O)ccc3OCc3ncccc32)C[C@H](c2ccc(Cl)cc2)[C@H]1O
InChIKey: QKMUXXQVPOBBPT-VQMMKQGYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Binding affinity to CCR1
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 519.04, ALogP 5.63, HBA 5, HBD 2, PSA 82.89, QED 0.45
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2cc[n+]([O-])cc2)cc1
InChIKey: JRWROCIMSDXGOZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity at CCR9 receptor (unknown origin) by serum chemotaxis assay
Measurement: IC50 = 539 nM (pChEMBL 6.269999980926514)
Descriptors: MW 444.94, ALogP 4.3, HBA 4, HBD 1, PSA 90.18, QED 0.36