lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)S(=O)(=O)N1CCC[C@@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1
InChIKey: HHXSVVCZOVUGCW-CQSZACIVSA-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 = 0.3997 nM (pChEMBL 9.399999618530273)
Descriptors: MW 400.51, ALogP 2.63, HBA 6, HBD 2, PSA 103.87, QED 0.68
Compound (SMILES): CCS(=O)(=O)N1CC[C@@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1
InChIKey: XGRFWJQVCIPXOC-GFCCVEGCSA-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 = 0.2469 nM (pChEMBL 9.609999656677246)
Descriptors: MW 372.45, ALogP 1.86, HBA 6, HBD 2, PSA 103.87, QED 0.71
Compound (SMILES): CCCS(=O)(=O)N1CC[C@@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1
InChIKey: VVAGTJJOXKEOOR-CYBMUJFWSA-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 = 0.2781 nM (pChEMBL 9.5600004196167)
Descriptors: MW 386.48, ALogP 2.25, HBA 6, HBD 2, PSA 103.87, QED 0.67
Compound (SMILES): CC(C)S(=O)(=O)N1CC[C@@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1
InChIKey: NXHURUHKYZXIRH-CYBMUJFWSA-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 = 0.413 nM (pChEMBL 9.380000114440918)
Descriptors: MW 386.48, ALogP 2.24, HBA 6, HBD 2, PSA 103.87, QED 0.7
Compound (SMILES): CC(C)CS(=O)(=O)N1CC[C@@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1
InChIKey: UBVVFSWHJMHBPY-CQSZACIVSA-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 = 1.157 nM (pChEMBL 8.9399995803833)
Descriptors: MW 400.51, ALogP 2.49, HBA 6, HBD 2, PSA 103.87, QED 0.66
Compound (SMILES): CCC(=O)N1CC[C@@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1
InChIKey: NKIGZOJXNGMDHT-GFCCVEGCSA-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 = 0.0847 nM (pChEMBL 10.069999694824219)
Descriptors: MW 336.4, ALogP 2.44, HBA 5, HBD 2, PSA 86.8, QED 0.76
Compound (SMILES): CCCC(=O)N1CC[C@@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1
InChIKey: QWFFOELVGDLHSA-CYBMUJFWSA-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 = 0.1214 nM (pChEMBL 9.920000076293945)
Descriptors: MW 350.43, ALogP 2.83, HBA 5, HBD 2, PSA 86.8, QED 0.74
Compound (SMILES): CC(C)C(=O)N1CC[C@@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1
InChIKey: GJFCCGNALMSJGQ-CYBMUJFWSA-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 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 350.43, ALogP 2.69, HBA 5, HBD 2, PSA 86.8, QED 0.76
Compound (SMILES): CC(C)CC(=O)N1CC[C@@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1
InChIKey: XEGGRPXMVKBQIS-CQSZACIVSA-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 = 0.1532 nM (pChEMBL 9.8100004196167)
Descriptors: MW 364.45, ALogP 3.08, HBA 5, HBD 2, PSA 86.8, QED 0.73
Compound (SMILES): C[C@H]1C[C@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)CN(S(C)(=O)=O)C1
InChIKey: BSFUWLNZPOVRBF-STQMWFEESA-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 = 0.1401 nM (pChEMBL 9.850000381469727)
Descriptors: MW 386.48, ALogP 2.1, HBA 6, HBD 2, PSA 103.87, QED 0.71
Compound (SMILES): CCCS(=O)(=O)N1C[C@@H](C)C[C@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1
InChIKey: WWJGFVVXHNAPOB-GJZGRUSLSA-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 = 0.0676 nM (pChEMBL 10.170000076293945)
Descriptors: MW 414.54, ALogP 2.88, HBA 6, HBD 2, PSA 103.87, QED 0.64
Compound (SMILES): CC(C)CCS(=O)(=O)N1CC[C@@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1
InChIKey: AEDGJZHEZKVHKW-OAHLLOKOSA-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 = 0.8108 nM (pChEMBL 9.09000015258789)
Descriptors: MW 414.54, ALogP 2.88, HBA 6, HBD 2, PSA 103.87, QED 0.62
Compound (SMILES): CC(C)S(=O)(=O)N1C[C@@H](C)C[C@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1
InChIKey: SCNCLWXRXWWBQJ-GJZGRUSLSA-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 = 0.2226 nM (pChEMBL 9.649999618530273)
Descriptors: MW 414.54, ALogP 2.88, HBA 6, HBD 2, PSA 103.87, QED 0.67
Compound (SMILES): CC(=O)N1CCCC(Nc2nc(C)ccc2-c2cnc3[nH]ccc3n2)C1
InChIKey: KYGMSHBHSDBHRQ-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 = 0.03037 nM (pChEMBL 10.520000457763672)
Descriptors: MW 350.43, ALogP 2.75, HBA 5, HBD 2, PSA 86.8, QED 0.76
Compound (SMILES): Cc1ccc(-c2cnc3[nH]ccc3n2)c(NC2CCCN(S(C)(=O)=O)C2)n1
InChIKey: UXPYEJLTPMRCCL-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: IC50 = 0.01937 nM (pChEMBL 10.710000038146973)
Descriptors: MW 386.48, ALogP 2.16, HBA 6, HBD 2, PSA 103.87, QED 0.71
Compound (SMILES): FC(F)(F)CN1CCC[C@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1
InChIKey: SNVFGNBQSYUPIG-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 = 0.035 nM (pChEMBL 10.460000038146973)
Descriptors: MW 376.39, ALogP 3.46, HBA 5, HBD 2, PSA 69.73, QED 0.73
Compound (SMILES): CCS(=O)(=O)N1CCCC(Nc2nc(C)ccc2-c2cnc3[nH]ccc3n2)C1
InChIKey: HLKWWAPBFBSHJI-UHFFFAOYSA-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 = 0.1612 nM (pChEMBL 9.789999961853027)
Descriptors: MW 400.51, ALogP 2.55, HBA 6, HBD 2, PSA 103.87, QED 0.68
Compound (SMILES): Cc1ccc(-c2cnc3[nH]ccc3n2)c(NC2CCCN(S(=O)(=O)CC3CC3)C2)n1
InChIKey: UWIRTXHTCICCEB-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: IC50 = 0.03977 nM (pChEMBL 10.399999618530273)
Descriptors: MW 426.55, ALogP 2.94, HBA 6, HBD 2, PSA 103.87, QED 0.63
Compound (SMILES): Cc1ccc(-c2cnc3[nH]ccc3n2)c(NC2CCCN(S(=O)(=O)CC(C)(C)C)C2)n1
InChIKey: QUTDVGIAVRPCRG-UHFFFAOYSA-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 = 0.1338 nM (pChEMBL 9.869999885559082)
Descriptors: MW 442.59, ALogP 3.58, HBA 6, HBD 2, PSA 103.87, QED 0.63
Compound (SMILES): CS(=O)(=O)N1CCCC(Nc2ncccc2-c2cnc3[nH]ccc3n2)CC1
InChIKey: AUWLNQDLZOSAFU-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 = 0.01969 nM (pChEMBL 10.710000038146973)
Descriptors: MW 386.48, ALogP 2.25, HBA 6, HBD 2, PSA 103.87, QED 0.71
Compound (SMILES): O=S(=O)(CC1CC1)N1CCC[C@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1
InChIKey: HBJWGPOVAOVPGD-HNNXBMFYSA-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 = 0.0413 nM (pChEMBL 10.380000114440918)
Descriptors: MW 412.52, ALogP 2.64, HBA 6, HBD 2, PSA 103.87, QED 0.65
Compound (SMILES): CC(=O)N1CCCC(Nc2nc(C)ccc2-c2cnc3[nH]cc(Cl)c3n2)C1
InChIKey: JXUVCKRLKKIQLV-UHFFFAOYSA-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 = 0.1466 nM (pChEMBL 9.829999923706055)
Descriptors: MW 384.87, ALogP 3.4, HBA 5, HBD 2, PSA 86.8, QED 0.72
Compound (SMILES): Cc1ccc(-c2cnc3[nH]cc(Cl)c3n2)c(NC2CCCN(S(=O)(=O)CC3CC3)C2)n1
InChIKey: FZKHNSXOKWXUHM-UHFFFAOYSA-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 = 0.1543 nM (pChEMBL 9.8100004196167)
Descriptors: MW 460.99, ALogP 3.6, HBA 6, HBD 2, PSA 103.87, QED 0.58
Compound (SMILES): Cn1ccc2ncc(-c3cccnc3N[C@H]3CCCN(S(C)(=O)=O)C3)nc21
InChIKey: RLYDDKYLBSDJBO-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 = 1.96 nM (pChEMBL 8.710000038146973)
Descriptors: MW 386.48, ALogP 1.87, HBA 7, HBD 1, PSA 93.01, QED 0.74
Compound (SMILES): CS(=O)(=O)N1CCC[C@H](Nc2ncccc2-c2cnc3nc[nH]c3n2)C1
InChIKey: BOTKSPMLRQABAG-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 = 2.37 nM (pChEMBL 8.619999885559082)
Descriptors: MW 373.44, ALogP 1.25, HBA 7, HBD 2, PSA 116.76, QED 0.71
Compound (SMILES): CS(=O)(=O)N1CCC[C@H](Nc2ncccc2-c2cnc3[nH]ncc3n2)C1
InChIKey: XEMVVCSEZINFNJ-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 = 0.1258 nM (pChEMBL 9.899999618530273)
Descriptors: MW 373.44, ALogP 1.25, HBA 7, HBD 2, PSA 116.76, QED 0.71
Compound (SMILES): CCCS(=O)(=O)N1CCC[C@H](Nc2ncccc2-c2cnc3[nH]ncc3n2)C1
InChIKey: ZVYNVRJNUSIWHA-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 = 0.1269 nM (pChEMBL 9.899999618530273)
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-c2cnc3[nH]ncc3n2)C1
InChIKey: PFPSPXFFLSAKPW-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 = 0.1491 nM (pChEMBL 9.829999923706055)
Descriptors: MW 415.52, ALogP 2.28, HBA 7, HBD 2, PSA 116.76, QED 0.63
Compound (SMILES): CCCS(=O)(=O)N1CCC[C@H](Nc2ncccc2-c2cnc3cc[nH]c3n2)C1
InChIKey: ROEWBSDPRROMGI-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 = 0.5293 nM (pChEMBL 9.279999732971191)
Descriptors: MW 400.51, ALogP 2.64, HBA 6, HBD 2, PSA 103.87, QED 0.66
Compound (SMILES): CCCS(=O)(=O)N1CCC[C@H](Nc2ncccc2-c2cnc3ccn(C)c3n2)C1
InChIKey: NGHIGROCBBJMPH-HNNXBMFYSA-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 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 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 = 0.5802 nM (pChEMBL 9.239999771118164)
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 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 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 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 = 3 nM (pChEMBL 8.520000457763672)
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 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 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 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 = 1.23 nM (pChEMBL 8.90999984741211)
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 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 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 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 = 0.02299 nM (pChEMBL 10.640000343322754)
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 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 = 0.1915 nM (pChEMBL 9.720000267028809)
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 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 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: IC50 = 4.678 nM (pChEMBL 8.329999923706055)
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 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 = 0.1236 nM (pChEMBL 9.90999984741211)
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 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 = 0.01175 nM (pChEMBL 10.930000305175781)
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: IC50 = 0.0215 nM (pChEMBL 10.670000076293945)
Descriptors: MW 412.52, ALogP 2.73, HBA 6, HBD 2, PSA 103.87, QED 0.67
Compound (SMILES): CS(=O)(=O)N1CCC[C@H](Nc2ncccc2-c2cnc3[nH]cc(Cl)c3n2)C1
InChIKey: YBAFPAFESOTFOQ-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 = 0.0398 nM (pChEMBL 10.399999618530273)
Descriptors: MW 406.9, ALogP 2.51, HBA 6, HBD 2, PSA 103.87, QED 0.69
Compound (SMILES): CC(C)CS(=O)(=O)N1CC[C@@H](O)[C@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1
InChIKey: XIPYVIOWRGYLFI-QZTJIDSGSA-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 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 430.53, ALogP 1.85, HBA 7, HBD 3, PSA 124.1, QED 0.55
Compound (SMILES): CS(=O)(=O)N1CC[C@@H](O)[C@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1
InChIKey: BNFKFVISRQDWHB-HUUCEWRRSA-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 = 0.0201 nM (pChEMBL 10.699999809265137)
Descriptors: MW 388.45, ALogP 0.83, HBA 7, HBD 3, PSA 124.1, QED 0.6
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: IC50 = 0.04782 nM (pChEMBL 10.319999694824219)
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: IC50 = 0.0647 nM (pChEMBL 10.1899995803833)
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](Nc2ncncc2-c2cnc3[nH]ccc3n2)C1
InChIKey: PDOGAEAFDICXFC-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 = 0.0581 nM (pChEMBL 10.239999771118164)
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](Nc2nc(N)ncc2-c2cnc3[nH]ccc3n2)C1
InChIKey: OKNGBMISBWKGAC-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 = 0.0196 nM (pChEMBL 10.710000038146973)
Descriptors: MW 430.54, ALogP 1.86, HBA 8, HBD 3, PSA 142.78, QED 0.54
Compound (SMILES): CC(C)CS(=O)(=O)N1CCC[C@H](Nc2nc(N(C)C)ncc2-c2cnc3[nH]ccc3n2)C1
InChIKey: RMSRKKFWYZMWLY-HNNXBMFYSA-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 = 0.0549 nM (pChEMBL 10.260000228881836)
Descriptors: MW 458.59, ALogP 2.34, HBA 8, HBD 2, PSA 120, QED 0.55
Compound (SMILES): CC(C)CS(=O)(=O)N1CCC[C@H](Nc2nc(S(C)(=O)=O)ncc2-c2cnc3[nH]ccc3n2)C1
InChIKey: SMPSLOLOVXFPCR-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 = 0.0646 nM (pChEMBL 10.1899995803833)
Descriptors: MW 493.62, ALogP 1.68, HBA 9, HBD 2, PSA 150.9, QED 0.47
Compound (SMILES): CSc1ncc(-c2cnc3[nH]ccc3n2)c(N[C@H]2CCCN(S(=O)(=O)CC(C)C)C2)n1
InChIKey: SXFUYVYSIDXMPH-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 = 0.0764 nM (pChEMBL 10.119999885559082)
Descriptors: MW 461.62, ALogP 3, HBA 8, HBD 2, PSA 116.76, QED 0.41
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 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 = 0.01051 nM (pChEMBL 10.979999542236328)
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 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 = 0.139 nM (pChEMBL 9.859999656677246)
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 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 = 0.05674 nM (pChEMBL 10.25)
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 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 = 0.3889 nM (pChEMBL 9.40999984741211)
Descriptors: MW 441.52, ALogP 1.19, HBA 9, HBD 2, PSA 143.79, QED 0.6
Compound (SMILES): CSc1ncc(-c2cnc3[nH]ccc3n2)c(N[C@H]2CCCN(S(=O)(=O)CCC(C)(C)C)C2)n1
InChIKey: BWZWPXZXRGUPNX-HNNXBMFYSA-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 = 0.0293 nM (pChEMBL 10.529999732971191)
Descriptors: MW 489.67, ALogP 3.78, HBA 8, HBD 2, PSA 116.76, QED 0.38
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 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 = 0.0717 nM (pChEMBL 10.140000343322754)
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 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 = 0.1314 nM (pChEMBL 9.880000114440918)
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 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 = 0.01631 nM (pChEMBL 10.789999961853027)
Descriptors: MW 417.5, ALogP 1.65, HBA 8, HBD 2, PSA 125.99, QED 0.62
Compound (SMILES): CS(=O)(=O)N1CCC[C@H](Nc2nc(NCCO)ncc2-c2cnc3[nH]ccc3n2)C1
InChIKey: ZPMOMQNJSGBBAD-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 = 0.0668 nM (pChEMBL 10.180000305175781)
Descriptors: MW 432.51, ALogP 0.66, HBA 9, HBD 4, PSA 149.02, QED 0.42
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 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 = 0.0763 nM (pChEMBL 10.119999885559082)
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 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 = 0.8445 nM (pChEMBL 9.069999694824219)
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 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 = 0.1769 nM (pChEMBL 9.75)
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 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 = 0.2551 nM (pChEMBL 9.59000015258789)
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: Ki = 0.01504 nM (pChEMBL 10.819999694824219)
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: IC50 = 0.05038 nM (pChEMBL 10.300000190734863)
Descriptors: MW 431.53, ALogP 0.62, HBA 9, HBD 4, PSA 154.81, QED 0.42
Compound (SMILES): CS(=O)(=O)N1CCC[C@H](Nc2nc(N3CCC(CC(N)=O)CC3)ncc2-c2cnc3[nH]ccc3n2)C1
InChIKey: HACRCBAIIDXXCJ-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 = 0.0221 nM (pChEMBL 10.65999984741211)
Descriptors: MW 513.63, ALogP 1.34, HBA 9, HBD 3, PSA 163.09, 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 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 = 0.01096 nM (pChEMBL 10.960000038146973)
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 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 = 0.02507 nM (pChEMBL 10.600000381469727)
Descriptors: MW 485.62, ALogP 1.76, HBA 9, HBD 3, PSA 132.03, QED 0.48
Compound (SMILES): CN1CCN(c2ncc(-c3cnc4[nH]ccc4n3)c(N[C@H]3CCCN(S(=O)(=O)CCC(C)(C)C)C3)n2)CC1
InChIKey: JCYROZOHYWKFQS-IBGZPJMESA-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 = 0.0172 nM (pChEMBL 10.760000228881836)
Descriptors: MW 541.73, ALogP 2.81, HBA 9, HBD 2, PSA 123.24, QED 0.46
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 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 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 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 = 0.08035 nM (pChEMBL 10.100000381469727)
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: IC50 = 0.04262 nM (pChEMBL 10.369999885559082)
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 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 = 0.0485 nM (pChEMBL 10.3100004196167)
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 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 = 0.01359 nM (pChEMBL 10.869999885559082)
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: Ki = 0.03243 nM (pChEMBL 10.489999771118164)
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: IC50 = 0.02336 nM (pChEMBL 10.630000114440918)
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: Ki = 0.07654 nM (pChEMBL 10.119999885559082)
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 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 = 0.03268 nM (pChEMBL 10.489999771118164)
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: Ki = 0.02427 nM (pChEMBL 10.609999656677246)
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 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 = 0.0708 nM (pChEMBL 10.149999618530273)
Descriptors: MW 485.62, ALogP 1.39, HBA 9, HBD 2, PSA 123.24, QED 0.53
Compound (SMILES): CC(C)CS(=O)(=O)N1CCC[C@H](Nc2nc(N3CCN(C)CC3)ncc2-c2cnc3[nH]ccc3n2)C1
InChIKey: UVWWSVLFELMDEN-SFHVURJKSA-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 = 0.0585 nM (pChEMBL 10.229999542236328)
Descriptors: MW 513.67, ALogP 2.03, HBA 9, HBD 2, PSA 123.24, QED 0.49
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 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 = 0.01631 nM (pChEMBL 10.789999961853027)
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(=O)(=O)CC#N)C1
InChIKey: QHRMQKJISSPTFZ-IRXDYDNUSA-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 = 0.0782 nM (pChEMBL 10.109999656677246)
Descriptors: MW 510.63, ALogP 1.14, HBA 10, HBD 2, PSA 147.03, QED 0.49
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: IC50 = 0.02678 nM (pChEMBL 10.569999694824219)
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 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 = 0.5559 nM (pChEMBL 9.260000228881836)
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: IC50 = 0.1347 nM (pChEMBL 9.869999885559082)
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 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 = 0.2185 nM (pChEMBL 9.65999984741211)
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: IC50 = 0.1897 nM (pChEMBL 9.720000267028809)
Descriptors: MW 403.49, ALogP 2.82, HBA 7, HBD 2, PSA 102.75, QED 0.68
Compound (SMILES): C[C@H]1C[C@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)CN(S(=O)(=O)CC#N)C1
InChIKey: GEBIRRZRZLCAHK-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 = 0.0332 nM (pChEMBL 10.479999542236328)
Descriptors: MW 411.49, ALogP 2, HBA 7, HBD 2, PSA 127.66, QED 0.66
Compound (SMILES): N#CCC(N1CCC[C@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1)C(F)(F)F
InChIKey: RHVQABKELWJCNG-CWQZNGJJSA-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 = 0.2305 nM (pChEMBL 9.640000343322754)
Descriptors: MW 415.42, ALogP 3.74, HBA 6, HBD 2, PSA 93.52, QED 0.66
Compound (SMILES): O=C(NCCCCl)c1cccnc1Oc1ccc(Nc2ccccn2)cc1
InChIKey: HKVFZZGTQCMXPU-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 = 167.7 nM (pChEMBL 6.78000020980835)
Descriptors: MW 382.85, ALogP 4.37, HBA 5, HBD 2, PSA 76.14, QED 0.45
Compound (SMILES): O=C(NCCc1ccccn1)c1cccnc1Oc1ccc(Nc2ccccn2)cc1
InChIKey: DYDIYBGIYVELQU-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 = 43.77 nM (pChEMBL 7.360000133514404)
Descriptors: MW 411.47, ALogP 4.38, HBA 6, HBD 2, PSA 89.03, QED 0.45
Compound (SMILES): COCCCNC(=O)c1cccnc1Oc1ccc(Nc2ccccn2)cc1
InChIKey: RYUZTHJXHAZFEY-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 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 378.43, ALogP 3.78, HBA 6, HBD 2, PSA 85.37, QED 0.55
Compound (SMILES): O=C(c1cccnc1Oc1ccc(Nc2ccccn2)cc1)N1CCCOCC1
InChIKey: LHTWKNGXBIRNIY-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 = 3102 nM (pChEMBL 5.510000228881836)
Descriptors: MW 390.44, ALogP 3.88, HBA 6, HBD 1, PSA 76.58, QED 0.71