lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCS(=O)(=O)N1CCC[C@H](Nc2ncccc2-c2cnc3ccn(C)c3n2)C1
InChIKey: NGHIGROCBBJMPH-HNNXBMFYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.
Measurement: IC50 = 1.281 nM (pChEMBL 8.890000343322754)
Descriptors: MW 414.54, ALogP 2.65, HBA 7, HBD 1, PSA 93.01, QED 0.67
Compound (SMILES): CC(C)CS(=O)(=O)N1CCC[C@H](Nc2ncccc2-c2cnc3ccn(C)c3n2)C1
InChIKey: VXVXYMSITKKKCO-INIZCTEOSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.
Measurement: IC50 = 0.7523 nM (pChEMBL 9.119999885559082)
Descriptors: MW 428.56, ALogP 2.89, HBA 7, HBD 1, PSA 93.01, QED 0.65
Compound (SMILES): CCCS(=O)(=O)N1CCC[C@H](Nc2ncccc2-c2cnc3nc[nH]c3n2)C1
InChIKey: BONKJVAFXAXRRK-ZDUSSCGKSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition Assay: The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 401.5, ALogP 2.03, HBA 7, HBD 2, PSA 116.76, QED 0.65
Compound (SMILES): CC(C)CS(=O)(=O)N1CCC[C@H](Nc2ncccc2-c2cnc3nc[nH]c3n2)C1
InChIKey: PRFVBRQVSWJXTQ-AWEZNQCLSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 415.52, ALogP 2.28, HBA 7, HBD 2, PSA 116.76, QED 0.63
Compound (SMILES): CC(=O)N1CCC[C@H](Nc2ncccc2-c2cnc3[nH]ncc3n2)C1
InChIKey: CWQPCDVZHLCSJV-LBPRGKRZSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 337.39, ALogP 1.84, HBA 6, HBD 2, PSA 99.69, QED 0.76
Compound (SMILES): CS(=O)(=O)N1CCC[C@H](Nc2ncccc2-c2cnc3cc[nH]c3n2)C1
InChIKey: YRMKSEKUIURQFH-LBPRGKRZSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 372.45, ALogP 1.86, HBA 6, HBD 2, PSA 103.87, QED 0.72
Compound (SMILES): CC(=O)N1CCC[C@H](Nc2ncccc2-c2cnc3ccn(C)c3n2)C1
InChIKey: CCFCPZYFJYZMLZ-AWEZNQCLSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition Assay: The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 350.43, ALogP 2.45, HBA 6, HBD 1, PSA 75.94, QED 0.79
Compound (SMILES): CC(C)CS(=O)(=O)N1CCC[C@H](Nc2nccnc2-c2cnc3[nH]ccc3n2)C1
InChIKey: RGYINCLTDOJACX-AWEZNQCLSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition Assay: The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.
Measurement: IC50 = 0.0797 nM (pChEMBL 10.100000381469727)
Descriptors: MW 415.52, ALogP 2.28, HBA 7, HBD 2, PSA 116.76, QED 0.63
Compound (SMILES): CC(C)CS(=O)(=O)N1CCC[C@H](Nc2ncccc2-c2cnc3cc[nH]c3n2)C1
InChIKey: KXUAMYAVSZHGDY-HNNXBMFYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.
Measurement: Ki = 0.5656 nM (pChEMBL 9.25)
Descriptors: MW 414.54, ALogP 2.88, HBA 6, HBD 2, PSA 103.87, QED 0.64
Compound (SMILES): CC(=O)N1CCC[C@H](Nc2ncccc2-c2cnc3cc[nH]c3n2)C1
InChIKey: OFCZNJUZAFYZNJ-ZDUSSCGKSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition Assay: The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 336.4, ALogP 2.44, HBA 5, HBD 2, PSA 86.8, QED 0.77
Compound (SMILES): CC(=O)N1CCCC(Nc2ncccc2-c2cnc3nc[nH]c3n2)C1
InChIKey: OFRVAFOVYLWNEK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.
Measurement: Ki = 2.339 nM (pChEMBL 8.630000114440918)
Descriptors: MW 337.39, ALogP 1.84, HBA 6, HBD 2, PSA 99.69, QED 0.76
Compound (SMILES): CS(=O)(=O)N1CCC[C@H](Nc2ncccc2-c2cnc3[nH]cc(C#N)c3n2)C1
InChIKey: UPKJSCTVENSCCN-ZDUSSCGKSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.
Measurement: IC50 = 0.01735 nM (pChEMBL 10.760000228881836)
Descriptors: MW 397.46, ALogP 1.73, HBA 7, HBD 2, PSA 127.66, QED 0.69
Compound (SMILES): Cc1c[nH]c2ncc(-c3cccnc3N[C@H]3CCCN(S(C)(=O)=O)C3)nc12
InChIKey: GOZFKFAFAJSLCX-ZDUSSCGKSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition Assay: The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.
Measurement: IC50 = 0.0367 nM (pChEMBL 10.4399995803833)
Descriptors: MW 386.48, ALogP 2.16, HBA 6, HBD 2, PSA 103.87, QED 0.71
Compound (SMILES): CS(=O)(=O)N1CCC[C@H](Nc2ncccc2-c2cnc3[nH]cc(C4CC4)c3n2)C1
InChIKey: MXDGOCGSIURVTR-AWEZNQCLSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.
Measurement: Ki = 0.01074 nM (pChEMBL 10.970000267028809)
Descriptors: MW 412.52, ALogP 2.73, HBA 6, HBD 2, PSA 103.87, QED 0.67
Compound (SMILES): CN(C)S(=O)(=O)N1CCC[C@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1
InChIKey: IKOVYVZQLUHKRJ-ZDUSSCGKSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.
Measurement: Ki = 0.02391 nM (pChEMBL 10.619999885559082)
Descriptors: MW 401.5, ALogP 1.7, HBA 6, HBD 2, PSA 107.11, QED 0.67
Compound (SMILES): CC(C)(C)NS(=O)(=O)N1CCC[C@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1
InChIKey: LNPNJZPJGDLRBR-AWEZNQCLSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.
Measurement: Ki = 0.03235 nM (pChEMBL 10.489999771118164)
Descriptors: MW 429.55, ALogP 2.53, HBA 6, HBD 3, PSA 115.9, QED 0.57
Compound (SMILES): CC(C)CS(=O)(=O)N1CCC[C@H](Nc2nc(N3CCOCC3)ncc2-c2cnc3[nH]ccc3n2)C1
InChIKey: AQGDWJQZAICCQE-KRWDZBQOSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition Assay: The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.
Measurement: IC50 = 0.049 nM (pChEMBL 10.3100004196167)
Descriptors: MW 500.63, ALogP 2.11, HBA 9, HBD 2, PSA 129.23, QED 0.5
Compound (SMILES): CSc1ncc(-c2cnc3[nH]ccc3n2)c(N[C@H]2CCCN(S(C)(=O)=O)C2)n1
InChIKey: GFZLBUBQOPALBK-NSHDSACASA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.
Measurement: IC50 = 0.04737 nM (pChEMBL 10.319999694824219)
Descriptors: MW 419.54, ALogP 1.97, HBA 8, HBD 2, PSA 116.76, QED 0.48
Compound (SMILES): CN(C)c1ncc(-c2cnc3[nH]ccc3n2)c(N[C@H]2CCCN(S(C)(=O)=O)C2)n1
InChIKey: DZVVSKDVSJQTOZ-LBPRGKRZSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition Assay: The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.
Measurement: IC50 = 0.1373 nM (pChEMBL 9.859999656677246)
Descriptors: MW 416.51, ALogP 1.32, HBA 8, HBD 2, PSA 120, QED 0.64
Compound (SMILES): CN(C)c1ncc(-c2cnc3[nH]cc(C#N)c3n2)c(N[C@H]2CCCN(S(C)(=O)=O)C2)n1
InChIKey: KHSOZOOBSQCDRG-ZDUSSCGKSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.
Measurement: Ki = 0.2242 nM (pChEMBL 9.649999618530273)
Descriptors: MW 441.52, ALogP 1.19, HBA 9, HBD 2, PSA 143.79, QED 0.6
Compound (SMILES): COc1ncc(-c2cnc3[nH]ccc3n2)c(N[C@H]2CCCN(S(C)(=O)=O)C2)n1
InChIKey: AVZLKLPFHIKARU-NSHDSACASA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.
Measurement: Ki = 0.01356 nM (pChEMBL 10.869999885559082)
Descriptors: MW 403.47, ALogP 1.26, HBA 8, HBD 2, PSA 125.99, QED 0.65
Compound (SMILES): CS(=O)(=O)N1CCC[C@H](Nc2nc(Cl)ncc2-c2cnc3[nH]ccc3n2)C1
InChIKey: KRHZDZQVASLABQ-JTQLQIEISA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.
Measurement: Ki = 0.0262 nM (pChEMBL 10.579999923706055)
Descriptors: MW 407.89, ALogP 1.9, HBA 7, HBD 2, PSA 116.76, QED 0.63
Compound (SMILES): CCOc1ncc(-c2cnc3[nH]ccc3n2)c(N[C@H]2CCCN(S(C)(=O)=O)C2)n1
InChIKey: HSAKOHADCPEPRG-LBPRGKRZSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition Assay: The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.
Measurement: IC50 = 0.1413 nM (pChEMBL 9.850000381469727)
Descriptors: MW 417.5, ALogP 1.65, HBA 8, HBD 2, PSA 125.99, QED 0.62
Compound (SMILES): COCCNc1ncc(-c2cnc3[nH]ccc3n2)c(N[C@H]2CCCN(S(C)(=O)=O)C2)n1
InChIKey: JQGRGIAYUIEXHU-ZDUSSCGKSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.
Measurement: IC50 = 0.01071 nM (pChEMBL 10.970000267028809)
Descriptors: MW 446.54, ALogP 1.31, HBA 9, HBD 3, PSA 138.02, QED 0.44
Compound (SMILES): CSc1ncc(-c2cnc3[nH]ccc3n2)c(N[C@H]2CCCN(C(=O)CC#N)C2)n1
InChIKey: VCPJACUOLDMQIU-LBPRGKRZSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition Assay: The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.
Measurement: IC50 = 0.223 nM (pChEMBL 9.649999618530273)
Descriptors: MW 408.49, ALogP 2.45, HBA 8, HBD 2, PSA 123.48, QED 0.49
Compound (SMILES): CC(C)(O)CNc1ncc(-c2cnc3[nH]ccc3n2)c(N[C@H]2CCCN(S(C)(=O)=O)C2)n1
InChIKey: VSCBPDYZLUVMLD-ZDUSSCGKSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.
Measurement: IC50 = 0.03959 nM (pChEMBL 10.399999618530273)
Descriptors: MW 460.56, ALogP 1.43, HBA 9, HBD 4, PSA 149.02, QED 0.41
Compound (SMILES): CS(=O)(=O)N1CCC[C@H](Nc2nc(N3CCS(=O)(=O)CC3)ncc2-c2cnc3[nH]ccc3n2)C1
InChIKey: OUAVJOGPQUAXTJ-AWEZNQCLSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.
Measurement: Ki = 0.02491 nM (pChEMBL 10.600000381469727)
Descriptors: MW 506.61, ALogP 0.49, HBA 10, HBD 2, PSA 154.14, QED 0.5
Compound (SMILES): COC1CCN(c2ncc(-c3cnc4[nH]ccc4n3)c(N[C@H]3CCCN(S(C)(=O)=O)C3)n2)CC1
InChIKey: HJWYZAOXQLPRRD-HNNXBMFYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.
Measurement: IC50 = 0.03009 nM (pChEMBL 10.520000457763672)
Descriptors: MW 486.6, ALogP 1.87, HBA 9, HBD 2, PSA 129.23, QED 0.54
Compound (SMILES): CS(=O)(=O)N1CCC[C@H](Nc2nc(NCCN)ncc2-c2cnc3[nH]ccc3n2)C1
InChIKey: XKLPKYDEDWXEAA-LBPRGKRZSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.
Measurement: Ki = 0.02518 nM (pChEMBL 10.600000381469727)
Descriptors: MW 431.53, ALogP 0.62, HBA 9, HBD 4, PSA 154.81, QED 0.42
Compound (SMILES): CC[C@@H](CO)Nc1ncc(-c2cnc3[nH]ccc3n2)c(N[C@H]2CCCN(S(C)(=O)=O)C2)n1
InChIKey: MNLRALLJFYLNRI-KBPBESRZSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition Assay: The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.
Measurement: IC50 = 0.0432 nM (pChEMBL 10.359999656677246)
Descriptors: MW 460.56, ALogP 1.43, HBA 9, HBD 4, PSA 149.02, QED 0.39
Compound (SMILES): CN1CCC(Nc2ncc(-c3cnc4[nH]ccc4n3)c(N[C@H]3CCCN(S(C)(=O)=O)C3)n2)CC1
InChIKey: GKMDQFMGAVLZKR-INIZCTEOSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition Assay: The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.
Measurement: IC50 = 0.1084 nM (pChEMBL 9.960000038146973)
Descriptors: MW 485.62, ALogP 1.76, HBA 9, HBD 3, PSA 132.03, QED 0.48
Compound (SMILES): CN(C)C1CCN(c2ncc(-c3cnc4[nH]ccc4n3)c(N[C@H]3CCCN(S(C)(=O)=O)C3)n2)CC1
InChIKey: WYHTYLVLSXUWPH-INIZCTEOSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.
Measurement: Ki = 0.01291 nM (pChEMBL 10.890000343322754)
Descriptors: MW 499.65, ALogP 1.78, HBA 9, HBD 2, PSA 123.24, QED 0.52
Compound (SMILES): CS(=O)(=O)N1CCC[C@H](Nc2nc(C#N)ncc2-c2cnc3[nH]ccc3n2)C1
InChIKey: QFZBBBNYHMUAIF-NSHDSACASA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition Assay: The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.
Measurement: IC50 = 0.6186 nM (pChEMBL 9.210000038146973)
Descriptors: MW 398.45, ALogP 1.12, HBA 8, HBD 2, PSA 140.55, QED 0.67
Compound (SMILES): CS(=O)(=O)N1CCC[C@H](Nc2nc(N3CC[C@H](O)C3)ncc2-c2cnc3[nH]ccc3n2)C1
InChIKey: SLZJYSDUTDXKHL-KBPBESRZSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.
Measurement: Ki = 0.02131 nM (pChEMBL 10.670000076293945)
Descriptors: MW 458.55, ALogP 0.82, HBA 9, HBD 3, PSA 140.23, QED 0.51
Compound (SMILES): CS(=O)(=O)N1CCC[C@H](Nc2nc(N3CC(C#N)C3)ncc2-c2cnc3[nH]ccc3n2)C1
InChIKey: GQAYABNMBBTJFN-AWEZNQCLSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.
Measurement: IC50 = 0.01251 nM (pChEMBL 10.899999618530273)
Descriptors: MW 453.53, ALogP 1.21, HBA 9, HBD 2, PSA 143.79, QED 0.58
Compound (SMILES): CS(=O)(=O)N1CCC[C@H](Nc2nc(NC3CCC(C#N)CC3)ncc2-c2cnc3[nH]ccc3n2)C1
InChIKey: QJWRQIVEMXYWAK-JCYILVPMSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition Assay: The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.
Measurement: IC50 = 0.1455 nM (pChEMBL 9.84000015258789)
Descriptors: MW 495.61, ALogP 2.75, HBA 9, HBD 3, PSA 152.58, QED 0.47
Compound (SMILES): CS(=O)(=O)N1CCC[C@H](Nc2nc(N3CCN(c4ccccn4)CC3)ncc2-c2cnc3[nH]ccc3n2)C1
InChIKey: OIIBZFKNIUFBTG-SFHVURJKSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.
Measurement: IC50 = 0.06487 nM (pChEMBL 10.1899995803833)
Descriptors: MW 534.65, ALogP 1.97, HBA 10, HBD 2, PSA 136.13, QED 0.38
Compound (SMILES): CS(=O)(=O)N1CCC[C@H](Nc2nc(N3CCC(CC(=O)O)CC3)ncc2-c2cnc3[nH]ccc3n2)C1
InChIKey: IEZRZUHSKFJPQY-INIZCTEOSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.
Measurement: Ki = 0.01167 nM (pChEMBL 10.930000305175781)
Descriptors: MW 514.61, ALogP 1.94, HBA 9, HBD 3, PSA 157.3, QED 0.43
Compound (SMILES): CS(=O)(=O)N1CCC[C@H](Nc2nc(Nc3ccncc3)ncc2-c2cnc3[nH]ccc3n2)C1
InChIKey: XNPPMSODZPSJBF-HNNXBMFYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.
Measurement: IC50 = 0.1531 nM (pChEMBL 9.8100004196167)
Descriptors: MW 465.54, ALogP 2.39, HBA 9, HBD 3, PSA 141.68, QED 0.39
Compound (SMILES): CN(C)CCNc1ncc(-c2cnc3[nH]ccc3n2)c(N[C@H]2CCCN(S(C)(=O)=O)C2)n1
InChIKey: ODDNPGSYZFWGMF-AWEZNQCLSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition Assay: The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.
Measurement: IC50 = 0.1921 nM (pChEMBL 9.720000267028809)
Descriptors: MW 459.58, ALogP 1.22, HBA 9, HBD 3, PSA 132.03, QED 0.45
Compound (SMILES): CCN1CCN(c2ncc(-c3cnc4[nH]ccc4n3)c(N[C@H]3CCCN(S(C)(=O)=O)C3)n2)CC1
InChIKey: YHQSZLMVXUELEF-INIZCTEOSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.
Measurement: IC50 = 0.04856 nM (pChEMBL 10.3100004196167)
Descriptors: MW 485.62, ALogP 1.39, HBA 9, HBD 2, PSA 123.24, QED 0.53
Compound (SMILES): CN(C)[C@@H]1CCN(c2ncc(-c3cnc4[nH]ccc4n3)c(N[C@H]3CCCN(S(C)(=O)=O)C3)n2)C1
InChIKey: LUXSOKJTOICWHQ-JKSUJKDBSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.
Measurement: Ki = 0.01081 nM (pChEMBL 10.970000267028809)
Descriptors: MW 485.62, ALogP 1.39, HBA 9, HBD 2, PSA 123.24, QED 0.53
Compound (SMILES): CC(C)CS(=O)(=O)N1C[C@@H](C)C[C@H](Nc2nc(N3CCN(C)CC3)ncc2-c2cnc3[nH]ccc3n2)C1
InChIKey: GCRPKZFLZHBPJI-OALUTQOASA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition Assay: The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.
Measurement: IC50 = 0.0838 nM (pChEMBL 10.079999923706055)
Descriptors: MW 527.7, ALogP 2.27, HBA 9, HBD 2, PSA 123.24, QED 0.48
Compound (SMILES): C[C@H]1C[C@H](Nc2nc(N3CCN(C)CC3)ncc2-c2cnc3[nH]ccc3n2)CN(S(C)(=O)=O)C1
InChIKey: QOEZRZBVPCWVFJ-HOTGVXAUSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.
Measurement: Ki = 0.01339 nM (pChEMBL 10.869999885559082)
Descriptors: MW 485.62, ALogP 1.25, HBA 9, HBD 2, PSA 123.24, QED 0.55
Compound (SMILES): CS(=O)(=O)N1C[C@@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C[C@H](C(F)(F)F)C1
InChIKey: URJSOLWSIGLZCJ-RYUDHWBXSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.
Measurement: Ki = 0.1955 nM (pChEMBL 9.710000038146973)
Descriptors: MW 440.45, ALogP 2.64, HBA 6, HBD 2, PSA 103.87, QED 0.65
Compound (SMILES): CC(C)CS(=O)(=O)N1C[C@@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C[C@H](C(F)(F)F)C1
InChIKey: SHSYAACXYIUJOR-GJZGRUSLSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.
Measurement: Ki = 0.06732 nM (pChEMBL 10.170000076293945)
Descriptors: MW 482.53, ALogP 3.67, HBA 6, HBD 2, PSA 103.87, QED 0.56
Compound (SMILES): N#CCC1(N2CCC[C@H](Nc3ncccc3-c3cnc4[nH]ccc4n3)C2)COC1
InChIKey: IWQGAESJHGYTDV-HNNXBMFYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.
Measurement: IC50 = 0.09996 nM (pChEMBL 10)
Descriptors: MW 389.46, ALogP 2.58, HBA 7, HBD 2, PSA 102.75, QED 0.69
Compound (SMILES): C[C@H]1C[C@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)CN(C2(CC#N)COC2)C1
InChIKey: WRAJCGKEBIJMIV-HOTGVXAUSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.
Measurement: Ki = 0.09486 nM (pChEMBL 10.020000457763672)
Descriptors: MW 403.49, ALogP 2.82, HBA 7, HBD 2, PSA 102.75, QED 0.68
Compound (SMILES): N#CCC(N1CCC[C@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1)C(F)(F)F
InChIKey: RHVQABKELWJCNG-CWQZNGJJSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.
Measurement: IC50 = 0.3222 nM (pChEMBL 9.489999771118164)
Descriptors: MW 415.42, ALogP 3.74, HBA 6, HBD 2, PSA 93.52, QED 0.66
Compound (SMILES): CC(CNC(=O)c1cccnc1Oc1ccc(Nc2ccccn2)cc1)c1ccccc1
InChIKey: LZNDLLYIPFHYBW-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale Calif.). 5 μL of serial diluted PDE10A (BPS Bioscience, San Diego, Calif.) or tissue homogenate was incubated with equal volumes of diluted fluorescein labeled cAMP or cGMP for 60 min in 384-well polystyrene assay plates (Corning, Corning, N.Y.) at room temperature. After incubation, the reaction was stopped by adding 60 μL of diluted binding reagents and was incubated for 3 hours to overnight at room temperature. The plates were read on an Envision (Perkin Elmer, Waltham, Mass.) for time resolved fluorescence resonance energy transfer.
Measurement: IC50 = 25.29 nM (pChEMBL 7.599999904632568)
Descriptors: MW 424.5, ALogP 5.55, HBA 5, HBD 2, PSA 76.14, QED 0.39
Compound (SMILES): C[C@]1(O)CCC[C@H](c2cccnc2Oc2ccc(Nc3ccccn3)cc2)C1
InChIKey: ODMSXEZLTJFHRC-SBUREZEXSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Enzyme Inhibition Assay: To check the inhibition profile, 5 μL of serial diluted compounds were incubated with 5 μL of diluted PDE10 enzyme (BPS Bioscience, San Diego, Calif.) or tissue homogenate in a 384-well polystyrene assay plate (Corning, Corning, N.Y.) for 30 min at room temperature. After incubation, 10 μL of diluted fluorescein labeled cAMP or cGMP substrate were added and incubated for 60 min at room temperature. The reaction was stopped by adding 60 μL of diluted binding reagents and plates were read on an Envision (Perkin Elmer, Waltham, Mass.) for time resolved fluorescence resonance energy transfer. The data were analyzed with GraphPad Prism (La Jolla, Calif.).
Measurement: IC50 = 24.2 nM (pChEMBL 7.619999885559082)
Descriptors: MW 375.47, ALogP 5.42, HBA 5, HBD 2, PSA 67.27, QED 0.62
Compound (SMILES): Cn1c2c(c3ccc(-n4ccc(OCc5ccc(F)cn5)cc4=O)cc31)CNCCC2
InChIKey: OGUUAGSQAQWHDD-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding Assay: Evaluation of the affinity of compounds for the human MCH-1 receptor was accomplished using 4-(3,4,5-tritritiumbenzyloxy)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one and membranes prepared from stable CHO-K1 cells expressing the human MCH-1 receptor obtained from Euroscreen (Batch 1138). Cell membrane homogenates (8.92 μg protein) were incubated for 60 min at 25° C. with 1.4 nM of the [3H]-labeled compound in the absence or presence of the test compound in 50 mM Tris-HCl buffer, pH 7.4. Nonspecific binding was determined in the presence of 50 μM 1-(5-(4-cyanophenyl)bicyclo[3.1.0]hexan-2-yl)-3-(4-fluoro-3-(trifluoromethyl)phenyl)-1-(3-(4-methylpiperazin-1-yl)propyl)urea. Following incubation, the samples were filtered rapidly under vacuum through Skatron 11731 filters, pre-soaked in 0.5% polyethylenimine, and washed with ice-cold 50 mM Tris-HCl buffer, pH 7.4, (wash setting 9,9,0) using a Skatron cell harvester.
Measurement: Ki = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 418.47, ALogP 3.48, HBA 6, HBD 1, PSA 61.08, QED 0.55
Compound (SMILES): Cn1c2c(c3ccc(-n4ccc(OCc5ccc(F)cn5)cc4=O)nc31)CNCCC2
InChIKey: FVIVLTGPASJMCA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding Assay: Evaluation of the affinity of compounds for the human MCH-1 receptor was accomplished using 4-(3,4,5-tritritiumbenzyloxy)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one and membranes prepared from stable CHO-K1 cells expressing the human MCH-1 receptor obtained from Euroscreen (Batch 1138). Cell membrane homogenates (8.92 μg protein) were incubated for 60 min at 25° C. with 1.4 nM of the [3H]-labeled compound in the absence or presence of the test compound in 50 mM Tris-HCl buffer, pH 7.4. Nonspecific binding was determined in the presence of 50 μM 1-(5-(4-cyanophenyl)bicyclo[3.1.0]hexan-2-yl)-3-(4-fluoro-3-(trifluoromethyl)phenyl)-1-(3-(4-methylpiperazin-1-yl)propyl)urea. Following incubation, the samples were filtered rapidly under vacuum through Skatron 11731 filters, pre-soaked in 0.5% polyethylenimine, and washed with ice-cold 50 mM Tris-HCl buffer, pH 7.4, (wash setting 9,9,0) using a Skatron cell harvester.
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 419.46, ALogP 2.87, HBA 7, HBD 1, PSA 73.97, QED 0.55
Compound (SMILES): O=c1[nH]c2ccccc2n(C2CCN(C3CCCCCCC3)CC2)c1=O
InChIKey: NMRCIXCOZCASLP-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: μ-Opioid Receptor Binding Assays: μ-Opioid Receptor Binding Assay Procedures: Radioligand dose-displacement binding assays for μ-opioid receptors used 0.2 nM[3H]-diprenorphine (NEN, Boston, Mass.), with 5-20mg membrane protein/well in a final volume of 500 μL binding buffer (10 mM MgCl2, 1 mM EDTA, 5% DMSO, 50 mM HEPES, pH 7.4). Reactions were carried out in the absence or presence of increasing concentrations of unlabeled naloxone. All reactions were conducted in 96-deep well polypropylene plates for 1-2 h at about 25° C.
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 355.48, ALogP 3.44, HBA 4, HBD 1, PSA 58.1, QED 0.84
Compound (SMILES): O=c1[nH]c2ccc(F)cc2n(C2CCN(C3CCCCCCC3)CC2)c1=O
InChIKey: WLVVKUAGVPJCQB-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: μ-Opioid Receptor Binding Assays: μ-Opioid Receptor Binding Assay Procedures: Radioligand dose-displacement binding assays for μ-opioid receptors used 0.2 nM[3H]-diprenorphine (NEN, Boston, Mass.), with 5-20mg membrane protein/well in a final volume of 500 μL binding buffer (10 mM MgCl2, 1 mM EDTA, 5% DMSO, 50 mM HEPES, pH 7.4). Reactions were carried out in the absence or presence of increasing concentrations of unlabeled naloxone. All reactions were conducted in 96-deep well polypropylene plates for 1-2 h at about 25° C.
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 373.47, ALogP 3.58, HBA 4, HBD 1, PSA 58.1, QED 0.82
Compound (SMILES): CC(C)C1CCC(N2CCC(n3c(=O)c(=O)[nH]c4ccccc43)CC2)CC1
InChIKey: GBRKRVVJROXVMX-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: μ-Opioid Receptor Binding Assays: μ-Opioid Receptor Binding Assay Procedures: Radioligand dose-displacement binding assays for μ-opioid receptors used 0.2 nM[3H]-diprenorphine (NEN, Boston, Mass.), with 5-20mg membrane protein/well in a final volume of 500 μL binding buffer (10 mM MgCl2, 1 mM EDTA, 5% DMSO, 50 mM HEPES, pH 7.4). Reactions were carried out in the absence or presence of increasing concentrations of unlabeled naloxone. All reactions were conducted in 96-deep well polypropylene plates for 1-2 h at about 25° C.
Measurement: Ki = 825 nM (pChEMBL 6.079999923706055)
Descriptors: MW 369.51, ALogP 3.54, HBA 4, HBD 1, PSA 58.1, QED 0.84
Compound (SMILES): O=c1[nH]c2ccccc2n(C2CCN(C3Cc4cccc5cccc3c45)CC2)c1=O
InChIKey: UIPRRHHCLMYFHJ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: μ-Opioid Receptor Binding Assays: μ-Opioid Receptor Binding Assay Procedures: Radioligand dose-displacement binding assays for μ-opioid receptors used 0.2 nM[3H]-diprenorphine (NEN, Boston, Mass.), with 5-20mg membrane protein/well in a final volume of 500 μL binding buffer (10 mM MgCl2, 1 mM EDTA, 5% DMSO, 50 mM HEPES, pH 7.4). Reactions were carried out in the absence or presence of increasing concentrations of unlabeled naloxone. All reactions were conducted in 96-deep well polypropylene plates for 1-2 h at about 25° C.
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 397.48, ALogP 3.78, HBA 4, HBD 1, PSA 58.1, QED 0.52
Compound (SMILES): NC(=O)Cn1c(=O)c(=O)n(C2CCN(C3Cc4cccc5cccc3c45)CC2)c2ccccc21
InChIKey: YCKODQWAIKYAQB-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: μ-Opioid Receptor Binding Assays: μ-Opioid Receptor Binding Assay Procedures: Radioligand dose-displacement binding assays for μ-opioid receptors used 0.2 nM[3H]-diprenorphine (NEN, Boston, Mass.), with 5-20mg membrane protein/well in a final volume of 500 μL binding buffer (10 mM MgCl2, 1 mM EDTA, 5% DMSO, 50 mM HEPES, pH 7.4). Reactions were carried out in the absence or presence of increasing concentrations of unlabeled naloxone. All reactions were conducted in 96-deep well polypropylene plates for 1-2 h at about 25° C.
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 454.53, ALogP 2.74, HBA 6, HBD 1, PSA 90.33, QED 0.48
Compound (SMILES): O=C1CC(=O)N(C2CCN(C3CCCCCCC3)CC2)c2ccccc2N1
InChIKey: ZAUHABBHHZLCNE-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: μ-Opioid Receptor Binding Assays: μ-Opioid Receptor Binding Assay Procedures: Radioligand dose-displacement binding assays for μ-opioid receptors used 0.2 nM[3H]-diprenorphine (NEN, Boston, Mass.), with 5-20mg membrane protein/well in a final volume of 500 μL binding buffer (10 mM MgCl2, 1 mM EDTA, 5% DMSO, 50 mM HEPES, pH 7.4). Reactions were carried out in the absence or presence of increasing concentrations of unlabeled naloxone. All reactions were conducted in 96-deep well polypropylene plates for 1-2 h at about 25° C.
Measurement: Ki = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 369.51, ALogP 3.94, HBA 3, HBD 1, PSA 52.65, QED 0.8
Compound (SMILES): O=C1CC(=O)N(C2CCN(C3CCCCCCC3)CC2)c2cc(F)ccc2N1
InChIKey: YHYOWWAGDYWEOY-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: μ-Opioid Receptor Binding Assays: μ-Opioid Receptor Binding Assay Procedures: Radioligand dose-displacement binding assays for μ-opioid receptors used 0.2 nM[3H]-diprenorphine (NEN, Boston, Mass.), with 5-20mg membrane protein/well in a final volume of 500 μL binding buffer (10 mM MgCl2, 1 mM EDTA, 5% DMSO, 50 mM HEPES, pH 7.4). Reactions were carried out in the absence or presence of increasing concentrations of unlabeled naloxone. All reactions were conducted in 96-deep well polypropylene plates for 1-2 h at about 25° C.
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 387.5, ALogP 4.08, HBA 3, HBD 1, PSA 52.65, QED 0.78
Compound (SMILES): CCC1(CC)C(=O)Nc2ccccc2N(C2CCN(C3CCCCCCC3)CC2)C1=O
InChIKey: GMOKLJRSZGJZGG-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: μ-Opioid Receptor Binding Assays: μ-Opioid Receptor Binding Assay Procedures: Radioligand dose-displacement binding assays for μ-opioid receptors used 0.2 nM[3H]-diprenorphine (NEN, Boston, Mass.), with 5-20mg membrane protein/well in a final volume of 500 μL binding buffer (10 mM MgCl2, 1 mM EDTA, 5% DMSO, 50 mM HEPES, pH 7.4). Reactions were carried out in the absence or presence of increasing concentrations of unlabeled naloxone. All reactions were conducted in 96-deep well polypropylene plates for 1-2 h at about 25° C.
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 425.62, ALogP 5.36, HBA 3, HBD 1, PSA 52.65, QED 0.66
Compound (SMILES): CC(C)C1CCC(N2CCC(N3C(=O)CC(=O)Nc4ccccc43)CC2)CC1
InChIKey: VDAURJYHRMRIOH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: μ-Opioid Receptor Binding Assays: μ-Opioid Receptor Binding Assay Procedures: Radioligand dose-displacement binding assays for μ-opioid receptors used 0.2 nM[3H]-diprenorphine (NEN, Boston, Mass.), with 5-20mg membrane protein/well in a final volume of 500 μL binding buffer (10 mM MgCl2, 1 mM EDTA, 5% DMSO, 50 mM HEPES, pH 7.4). Reactions were carried out in the absence or presence of increasing concentrations of unlabeled naloxone. All reactions were conducted in 96-deep well polypropylene plates for 1-2 h at about 25° C.
Measurement: Ki = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 383.54, ALogP 4.04, HBA 3, HBD 1, PSA 52.65, QED 0.8
Compound (SMILES): CCC1(CC)C(=O)Nc2ccccc2N(C2CCN(C3CCC(C(C)C)CC3)CC2)C1=O
InChIKey: JOHDARIQXMLECK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: μ-Opioid Receptor Binding Assays: μ-Opioid Receptor Binding Assay Procedures: Radioligand dose-displacement binding assays for μ-opioid receptors used 0.2 nM[3H]-diprenorphine (NEN, Boston, Mass.), with 5-20mg membrane protein/well in a final volume of 500 μL binding buffer (10 mM MgCl2, 1 mM EDTA, 5% DMSO, 50 mM HEPES, pH 7.4). Reactions were carried out in the absence or presence of increasing concentrations of unlabeled naloxone. All reactions were conducted in 96-deep well polypropylene plates for 1-2 h at about 25° C.
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 439.64, ALogP 5.46, HBA 3, HBD 1, PSA 52.65, QED 0.62
Compound (SMILES): N#CCn1c(=O)c(=O)n(C2CCN(C3CCCCCCC3)CC2)c2ccccc21
InChIKey: NDTRDFOMRIWMBU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: μ-Opioid Receptor Binding Assays: μ-Opioid Receptor Binding Assay Procedures: Radioligand dose-displacement binding assays for μ-opioid receptors used 0.2 nM[3H]-diprenorphine (NEN, Boston, Mass.), with 5-20mg membrane protein/well in a final volume of 500 μL binding buffer (10 mM MgCl2, 1 mM EDTA, 5% DMSO, 50 mM HEPES, pH 7.4). Reactions were carried out in the absence or presence of increasing concentrations of unlabeled naloxone. All reactions were conducted in 96-deep well polypropylene plates for 1-2 h at about 25° C.
Measurement: Ki = 9540 nM (pChEMBL 5.019999980926514)
Descriptors: MW 394.52, ALogP 3.44, HBA 6, HBD 0, PSA 71.03, QED 0.75
Compound (SMILES): O=c1[nH]c2ncccc2n(C2CCN(C3CCCCCCC3)CC2)c1=O
InChIKey: CIMVAXZTJNDDRS-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: μ-Opioid Receptor Binding Assays: μ-Opioid Receptor Binding Assay Procedures: Radioligand dose-displacement binding assays for μ-opioid receptors used 0.2 nM[3H]-diprenorphine (NEN, Boston, Mass.), with 5-20mg membrane protein/well in a final volume of 500 μL binding buffer (10 mM MgCl2, 1 mM EDTA, 5% DMSO, 50 mM HEPES, pH 7.4). Reactions were carried out in the absence or presence of increasing concentrations of unlabeled naloxone. All reactions were conducted in 96-deep well polypropylene plates for 1-2 h at about 25° C.
Measurement: Ki = 17385 nM (pChEMBL 4.760000228881836)
Descriptors: MW 356.47, ALogP 2.83, HBA 5, HBD 1, PSA 70.99, QED 0.84
Compound (SMILES): O=c1[nH]c2ccc(N3CCOCC3)cc2n(C2CCN(C3CCCCCCC3)CC2)c1=O
InChIKey: DUYDGIOXNYEFHX-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: μ-Opioid Receptor Binding Assays: μ-Opioid Receptor Binding Assay Procedures: Radioligand dose-displacement binding assays for μ-opioid receptors used 0.2 nM[3H]-diprenorphine (NEN, Boston, Mass.), with 5-20mg membrane protein/well in a final volume of 500 μL binding buffer (10 mM MgCl2, 1 mM EDTA, 5% DMSO, 50 mM HEPES, pH 7.4). Reactions were carried out in the absence or presence of increasing concentrations of unlabeled naloxone. All reactions were conducted in 96-deep well polypropylene plates for 1-2 h at about 25° C.
Measurement: Ki = 28200 nM (pChEMBL 4.550000190734863)
Descriptors: MW 440.59, ALogP 3.28, HBA 6, HBD 1, PSA 70.57, QED 0.74
Compound (SMILES): O=c1[nH]c2ccccc2n([C@H]2C[C@H]3CCC[C@@H](C2)N3C2CCCCCCC2)c1=O
InChIKey: QVJLNGKSPRALSV-PMOLBWCYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: μ-Opioid Receptor Binding Assays: μ-Opioid Receptor Binding Assay Procedures: Radioligand dose-displacement binding assays for μ-opioid receptors used 0.2 nM[3H]-diprenorphine (NEN, Boston, Mass.), with 5-20mg membrane protein/well in a final volume of 500 μL binding buffer (10 mM MgCl2, 1 mM EDTA, 5% DMSO, 50 mM HEPES, pH 7.4). Reactions were carried out in the absence or presence of increasing concentrations of unlabeled naloxone. All reactions were conducted in 96-deep well polypropylene plates for 1-2 h at about 25° C.
Measurement: Ki = 529 nM (pChEMBL 6.28000020980835)
Descriptors: MW 395.55, ALogP 4.36, HBA 4, HBD 1, PSA 58.1, QED 0.77
Compound (SMILES): O=c1[nH]c2ccccc2n([C@@H]2C[C@H]3CCC[C@@H](C2)N3C2CCCCCCC2)c1=O
InChIKey: QVJLNGKSPRALSV-ACDBMABISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: μ-Opioid Receptor Binding Assays: μ-Opioid Receptor Binding Assay Procedures: Radioligand dose-displacement binding assays for μ-opioid receptors used 0.2 nM[3H]-diprenorphine (NEN, Boston, Mass.), with 5-20mg membrane protein/well in a final volume of 500 μL binding buffer (10 mM MgCl2, 1 mM EDTA, 5% DMSO, 50 mM HEPES, pH 7.4). Reactions were carried out in the absence or presence of increasing concentrations of unlabeled naloxone. All reactions were conducted in 96-deep well polypropylene plates for 1-2 h at about 25° C.
Measurement: Ki = 769 nM (pChEMBL 6.110000133514404)
Descriptors: MW 395.55, ALogP 4.36, HBA 4, HBD 1, PSA 58.1, QED 0.77
Compound (SMILES): O=C1CC(=O)N(C2CCN(C3CCCCCCC3)CC2)c2cccnc2N1
InChIKey: NMGLMXRNNQARRH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: μ-Opioid Receptor Binding Assays: μ-Opioid Receptor Binding Assay Procedures: Radioligand dose-displacement binding assays for μ-opioid receptors used 0.2 nM[3H]-diprenorphine (NEN, Boston, Mass.), with 5-20mg membrane protein/well in a final volume of 500 μL binding buffer (10 mM MgCl2, 1 mM EDTA, 5% DMSO, 50 mM HEPES, pH 7.4). Reactions were carried out in the absence or presence of increasing concentrations of unlabeled naloxone. All reactions were conducted in 96-deep well polypropylene plates for 1-2 h at about 25° C.
Measurement: Ki = 12380 nM (pChEMBL 4.909999847412109)
Descriptors: MW 370.5, ALogP 3.33, HBA 4, HBD 1, PSA 65.54, QED 0.81
Compound (SMILES): O=c1[nH]c2ccccc2n([C@H]2C[C@H]3C=C[C@@H](C2)N3C2/C=C\CCCCC2)c1=O
InChIKey: IQQOBQHEIOGKDI-IZVKAGQKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: μ-Opioid Receptor Binding Assays: μ-Opioid Receptor Binding Assay Procedures: Radioligand dose-displacement binding assays for μ-opioid receptors used 0.2 nM[3H]-diprenorphine (NEN, Boston, Mass.), with 5-20mg membrane protein/well in a final volume of 500 μL binding buffer (10 mM MgCl2, 1 mM EDTA, 5% DMSO, 50 mM HEPES, pH 7.4). Reactions were carried out in the absence or presence of increasing concentrations of unlabeled naloxone. All reactions were conducted in 96-deep well polypropylene plates for 1-2 h at about 25° C.
Measurement: Ki = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 377.49, ALogP 3.52, HBA 4, HBD 1, PSA 58.1, QED 0.64
Compound (SMILES): O=c1[nH]c2ccccc2n([C@@H]2C[C@H]3C=C[C@@H](C2)N3C2/C=C\CCCCC2)c1=O
InChIKey: IQQOBQHEIOGKDI-VNRYDWCLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: μ-Opioid Receptor Binding Assays: μ-Opioid Receptor Binding Assay Procedures: Radioligand dose-displacement binding assays for μ-opioid receptors used 0.2 nM[3H]-diprenorphine (NEN, Boston, Mass.), with 5-20mg membrane protein/well in a final volume of 500 μL binding buffer (10 mM MgCl2, 1 mM EDTA, 5% DMSO, 50 mM HEPES, pH 7.4). Reactions were carried out in the absence or presence of increasing concentrations of unlabeled naloxone. All reactions were conducted in 96-deep well polypropylene plates for 1-2 h at about 25° C.
Measurement: Ki = 15750 nM (pChEMBL 4.800000190734863)
Descriptors: MW 377.49, ALogP 3.52, HBA 4, HBD 1, PSA 58.1, QED 0.64
Compound (SMILES): Cn1c(Nc2c(Cl)ccc(CNC(=O)C(C)(C)F)c2Cl)nc2cc(C(=O)N[C@H]3CC[C@H](C(F)(F)F)CC3)c(N3CCC(C(F)(F)F)CC3)cc21
InChIKey: LHKQUZAYWRCQGC-KESTWPANSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Enzyme Assay: The aim of this assay is to determine the affinity of a test compound for the mPGES-1 enzyme. 47 μl of recombinant human mPGES-1 (0.5 μg protein/well) containing microsomal suspension in a buffer containing GSH, (2.5 mmol/L L-Glutathione reduced, dissolved in 0.1 mol/L Phosphat Buffer pH 7.4) is dispensed in a 384-well plate and thereafter 1 μl of the test compound(s) is/are added and incubated for 25 minutes at room temperature. The enzyme reaction is started by the addition of 2 ul PGH2 (final conc 2 μM) disolved in water-free Diglyme. After 60 seconds the reaction is terminated by addition of a stop solution containing FeCl2 (10 μL 0.074 mol/l FeCl2). The samples are diluted between 1:25 in PBS (Phosphate Buffered Saline). 10 μl of the diluted samples are transferred to 384-well low volume plate.
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 753.59, ALogP 8.62, HBA 6, HBD 3, PSA 91.29, QED 0.2
Compound (SMILES): Cn1c(Nc2c(Cl)ccc(CNC(=O)C(C)(C)C(F)(F)F)c2Cl)nc2cc(C(=O)N[C@H]3CC[C@H](C(F)(F)F)CC3)c(N3CCC(C(F)(F)F)CC3)cc21
InChIKey: KFLKUOCOYHECPE-KESTWPANSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Enzyme Assay: The aim of this assay is to determine the affinity of a test compound for the mPGES-1 enzyme. 47 μl of recombinant human mPGES-1 (0.5 μg protein/well) containing microsomal suspension in a buffer containing GSH, (2.5 mmol/L L-Glutathione reduced, dissolved in 0.1 mol/L Phosphat Buffer pH 7.4) is dispensed in a 384-well plate and thereafter 1 μl of the test compound(s) is/are added and incubated for 25 minutes at room temperature. The enzyme reaction is started by the addition of 2 ul PGH2 (final conc 2 μM) disolved in water-free Diglyme. After 60 seconds the reaction is terminated by addition of a stop solution containing FeCl2 (10 μL 0.074 mol/l FeCl2). The samples are diluted between 1:25 in PBS (Phosphate Buffered Saline). 10 μl of the diluted samples are transferred to 384-well low volume plate.
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 803.6, ALogP 9.46, HBA 6, HBD 3, PSA 91.29, QED 0.2
Compound (SMILES): Cn1c(Nc2c(Cl)ccc(CNC(=O)C(C)(C)C(F)(F)F)c2Cl)nc2cc(C(=O)NC3CC(F)(F)C3)c(N3CCC(C(F)(F)F)CC3)cc21
InChIKey: UMCQLWIWWQSKDU-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Enzyme Assay: The aim of this assay is to determine the affinity of a test compound for the mPGES-1 enzyme. 47 μl of recombinant human mPGES-1 (0.5 μg protein/well) containing microsomal suspension in a buffer containing GSH, (2.5 mmol/L L-Glutathione reduced, dissolved in 0.1 mol/L Phosphat Buffer pH 7.4) is dispensed in a 384-well plate and thereafter 1 μl of the test compound(s) is/are added and incubated for 25 minutes at room temperature. The enzyme reaction is started by the addition of 2 ul PGH2 (final conc 2 μM) disolved in water-free Diglyme. After 60 seconds the reaction is terminated by addition of a stop solution containing FeCl2 (10 μL 0.074 mol/l FeCl2). The samples are diluted between 1:25 in PBS (Phosphate Buffered Saline). 10 μl of the diluted samples are transferred to 384-well low volume plate.
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 743.53, ALogP 8.13, HBA 6, HBD 3, PSA 91.29, QED 0.2
Compound (SMILES): CC(C)(C)C[C@H]1N[C@@H](C(=O)N[C@H]2C[C@@](C)(O)C2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12
InChIKey: MZBOZBMARIQZGX-YPZCAFDDSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Fluorescence-Polarization Binding Assay: The binding affinity of the MDM2 inhibitors was determined using an optimized, sensitive and quantitative fluorescence polarization-based (FP-based) binding assay using a recombinant human His-tagged MDM2 protein (residues 1-118) and a fluorescently tagged p53-based peptide.The design of the fluorescence probe was based upon a previously reported high-affinity p53-based peptidomimetic compound (5-FAM-beta Ala-beta Ala-Phe-Met-Aib-pTyr-(6-Cl-LTrp)-Glu-Ac3c-Leu-Asn-NH2 (SEQ ID NO: 1)) Garcia-Echeverria et al., J. Med. Chem. 43: 3205-3208 (2000)). This tagged peptide is called PMDM6-F. The Kd value of PMDM6-F with the recombinant MDM2 protein was determined from the saturation curve. MDM2 protein was serially double diluted in a Dynex 96-well, black, round-bottom plate, and the PMDM6-F peptide was added at 1 nM concentration. The assay was performed in the buffer: 100 mM potassium phosphate, pH 7.5; 100 ug/mL bovine gamma globulin; 0.02% sodium azide, 0.01% Triton X-100).
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 548.49, ALogP 4.91, HBA 4, HBD 4, PSA 90.46, QED 0.44