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ID: ALA604483
Max Phase: Preclinical
Molecular Formula: C30H30FN5O3S
Molecular Weight: 559.67
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2c(Oc3ccc(-c4nc5ccccc5s4)cc3F)ncnc2cc1OCCCN1CCN(C)CC1
Standard InChI: InChI=1S/C30H30FN5O3S/c1-35-11-13-36(14-12-35)10-5-15-38-27-18-24-21(17-26(27)37-2)29(33-19-32-24)39-25-9-8-20(16-22(25)31)30-34-23-6-3-4-7-28(23)40-30/h3-4,6-9,16-19H,5,10-15H2,1-2H3
Standard InChI Key: RGGYJEYZTPRESN-UHFFFAOYSA-N
Associated Targets(Human)
Serine/threonine-protein kinase MST4 1915 Activities
Muscle, skeletal receptor tyrosine protein kinase 1511 Activities
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myosin light chain kinase 2 424 Activities
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Serine/threonine-protein kinase Nek1 1886 Activities
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Serine/threonine-protein kinase Nek11 645 Activities
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Serine/threonine-protein kinase NEK2 3514 Activities
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Serine/threonine-protein kinase Nek3 902 Activities
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Serine/threonine-protein kinase NEK6 1986 Activities
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Serine/threonine-protein kinase NEK7 1804 Activities
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Mitogen-activated protein kinase kinase kinase 14 1412 Activities
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Serine/threonine protein kinase NLK 977 Activities
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MAP kinase p38 alpha 12866 Activities
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MAP kinase p38 beta 2785 Activities
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MAP kinase p38 gamma 2776 Activities
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Serine/threonine-protein kinase PAK 1 2601 Activities
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Serine/threonine-protein kinase PAK 2 1925 Activities
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Serine/threonine-protein kinase PAK 3 1514 Activities
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Serine/threonine-protein kinase PAK 4 3212 Activities
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Serine/threonine-protein kinase PAK6 1915 Activities
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Serine/threonine-protein kinase PAK7 1760 Activities
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PAS domain-containing serine/threonine-protein kinase 3504 Activities
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PDZ-binding kinase 995 Activities
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Serine/threonine-protein kinase PCTAIRE-1 829 Activities
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Platelet-derived growth factor receptor alpha 5682 Activities
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Platelet-derived growth factor receptor beta 5195 Activities
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Pyruvate dehydrogenase kinase isoform 1 2021 Activities
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Phosphorylase kinase gamma subunit 2 2281 Activities
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Serine/threonine-protein kinase PIM1 9629 Activities
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Serine/threonine-protein kinase PIM2 5873 Activities
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Protein kinase C alpha 5923 Activities
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Protein kinase C beta 4071 Activities
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Protein kinase C delta 2953 Activities
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Protein kinase C epsilon 1520 Activities
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Protein kinase C eta 1863 Activities
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Protein kinase C gamma 2471 Activities
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Protein kinase C iota 2821 Activities
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Protein kinase C mu 1904 Activities
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Protein kinase C nu 2315 Activities
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Protein kinase C theta 3319 Activities
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Protein kinase C zeta 2414 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Serine/threonine-protein kinase PLK3 1916 Activities
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Protein kinase N1 787 Activities
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Protein kinase N2 1991 Activities
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Serine/threonine-protein kinase D2 2847 Activities
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cGMP-dependent protein kinase 1 beta 2814 Activities
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cGMP-dependent protein kinase 2 1612 Activities
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Serine/threonine-protein kinase PRKX 2278 Activities
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Protein tyrosine kinase 2 beta 2827 Activities
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Serine/threonine-protein kinase RAF 4169 Activities
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Tyrosine-protein kinase receptor RET 6732 Activities
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Serine/threonine-protein kinase RIPK2 1546 Activities
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Rho-associated protein kinase 1 4723 Activities
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Rho-associated protein kinase 2 6206 Activities
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Macrophage-stimulating protein receptor 2327 Activities
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Proto-oncogene tyrosine-protein kinase ROS 2436 Activities
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Ribosomal protein S6 kinase alpha 1 2796 Activities
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Ribosomal protein S6 kinase alpha 2 2184 Activities
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Ribosomal protein S6 kinase alpha 3 4284 Activities
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Ribosomal protein S6 kinase alpha 4 2104 Activities
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Ribosomal protein S6 kinase alpha 5 3355 Activities
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Ribosomal protein S6 kinase alpha 6 2027 Activities
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Ribosomal protein S6 kinase 2 100 Activities
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Serine/threonine-protein kinase PLK4 1882 Activities
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Serine/threonine-protein kinase Sgk1 2343 Activities
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Serine/threonine-protein kinase Sgk2 2068 Activities
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Serine/threonine-protein kinase Sgk3 1431 Activities
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NUAK family SNF1-like kinase 2 630 Activities
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Serine/threonine-protein kinase SIK2 1467 Activities
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Serine/threonine-protein kinase PLK2 1028 Activities
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Tyrosine-protein kinase SRC 10310 Activities
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Serine/threonine-protein kinase SRPK1 2359 Activities
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Serine/threonine-protein kinase SRPK2 719 Activities
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Serine/threonine-protein kinase 17A 1791 Activities
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Serine/threonine-protein kinase SRPK3 1445 Activities
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Serine/threonine-protein kinase 33 769 Activities
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Tyrosine-protein kinase SYK 7372 Activities
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Serine/threonine-protein kinase TAO2 964 Activities
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Serine/threonine-protein kinase TBK1 3746 Activities
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Tyrosine-protein kinase TEC 1891 Activities
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TGF-beta receptor type I 3786 Activities
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Tyrosine-protein kinase TIE-2 3348 Activities
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Nerve growth factor receptor Trk-A 7922 Activities
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Neurotrophic tyrosine kinase receptor type 2 3279 Activities
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NT-3 growth factor receptor 2338 Activities
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Serine/threonine-protein kinase 16 910 Activities
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Testis-specific serine/threonine-protein kinase 2 1720 Activities
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Testis-specific serine/threonine-protein kinase 1 2038 Activities
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Dual specificity protein kinase TTK 2978 Activities
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Tyrosine-protein kinase TYK2 5029 Activities
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Tyrosine-protein kinase receptor TYRO3 2906 Activities
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Vascular endothelial growth factor receptor 1 6262 Activities
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Vascular endothelial growth factor receptor 2 20924 Activities
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Vascular endothelial growth factor receptor 3 3216 Activities
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Serine/threonine-protein kinase VRK1 258 Activities
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Serine/threonine-protein kinase WEE1 1772 Activities
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Serine/threonine-protein kinase WNK2 570 Activities
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Serine/threonine-protein kinase WNK3 529 Activities
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Tyrosine-protein kinase YES 2781 Activities
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Tyrosine-protein kinase ZAP-70 2189 Activities
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Tyrosine-protein kinase ABL 18331 Activities
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Tyrosine-protein kinase ABL2 1851 Activities
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Tyrosine kinase non-receptor protein 2 2836 Activities
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Activin receptor type-1 1516 Activities
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Activin receptor type-1B 1131 Activities
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Serine/threonine-protein kinase receptor R3 538 Activities
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Serine/threonine-protein kinase AKT 9192 Activities
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Serine/threonine-protein kinase AKT2 4301 Activities
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Serine/threonine-protein kinase AKT3 3157 Activities
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ALK tyrosine kinase receptor 7132 Activities
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AMP-activated protein kinase, alpha-1 subunit 2493 Activities
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NUAK family SNF1-like kinase 1 1769 Activities
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Serine/threonine-protein kinase Aurora-A 10240 Activities
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Serine/threonine-protein kinase Aurora-B 6805 Activities
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Serine/threonine-protein kinase Aurora-C 1780 Activities
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Tyrosine-protein kinase receptor UFO 3469 Activities
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Tyrosine-protein kinase BLK 2498 Activities
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Tyrosine-protein kinase BMX 1995 Activities
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Serine/threonine-protein kinase B-raf 11587 Activities
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Tyrosine-protein kinase BRK 2605 Activities
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BR serine/threonine-protein kinase 1 2120 Activities
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Tyrosine-protein kinase BTK 8973 Activities
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CaM kinase I delta 2141 Activities
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CaM kinase II alpha 1938 Activities
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CaM kinase II beta 1626 Activities
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CaM kinase II delta 2813 Activities
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CaM kinase IV 2116 Activities
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CaM-kinase kinase beta 1281 Activities
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CDC42BPA protein 9 Activities
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Serine/threonine-protein kinase MRCK beta 1668 Activities
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CDK1/Cyclin A 118 Activities
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Cyclin-dependent kinase 1/cyclin B1 1887 Activities
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CDK1/Cyclin E 37 Activities
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Cyclin-dependent kinase 2/cyclin A 2220 Activities
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Cyclin-dependent kinase 2/cyclin E1 1877 Activities
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CDK3/cyclin E 347 Activities
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Cyclin-dependent kinase 4/cyclin D1 2340 Activities
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CDK4/Cyclin D3 681 Activities
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Cyclin-dependent kinase 5/CDK5 activator 1 3697 Activities
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CDK6/cyclin D1 322 Activities
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Cyclin-dependent kinase 7/ cyclin H 714 Activities
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CDK8/Cyclin C 1054 Activities
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CDK9/cyclin T1 2643 Activities
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Serine/threonine-protein kinase Chk1 6846 Activities
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Serine/threonine-protein kinase Chk2 4015 Activities
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Casein kinase I alpha 2581 Activities
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Casein kinase I delta 4546 Activities
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Casein kinase I epsilon 1412 Activities
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Casein kinase I gamma 1 2496 Activities
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Casein kinase I gamma 2 2539 Activities
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Casein kinase I isoform gamma-3 2408 Activities
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Casein kinase II alpha 3512 Activities
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Casein kinase II alpha (prime) 1587 Activities
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Dual specificty protein kinase CLK1 2189 Activities
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Mitogen-activated protein kinase kinase kinase 8 459 Activities
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Macrophage colony stimulating factor receptor 5179 Activities
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Tyrosine-protein kinase CSK 2395 Activities
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Death-associated protein kinase 1 1664 Activities
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Death-associated protein kinase 2 740 Activities
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Death-associated protein kinase 3 2108 Activities
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Serine/threonine-protein kinase DCLK2 1443 Activities
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Discoidin domain-containing receptor 2 2199 Activities
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Myotonin-protein kinase 927 Activities
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|---|
Dual-specificity tyrosine-phosphorylation regulated kinase 1A 6484 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Dual specificity tyrosine-phosphorylation-regulated kinase 1B 2654 Activities
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Serine/threonine-protein kinase EEF2K 1246 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Epidermal growth factor receptor erbB1 33727 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Interferon-induced, double-stranded RNA-activated protein kinase 504 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Eukaryotic translation initiation factor 2-alpha kinase 3 635 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Ephrin type-A receptor 1 1040 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Ephrin type-A receptor 2 3499 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Ephrin type-A receptor 3 1582 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Ephrin type-A receptor 4 2022 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Ephrin type-A receptor 5 1056 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Ephrin type-A receptor 7 1002 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Ephrin type-A receptor 8 790 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Ephrin type-B receptor 1 840 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Ephrin type-B receptor 2 1899 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Ephrin type-B receptor 3 1881 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Ephrin type-B receptor 4 3198 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Receptor protein-tyrosine kinase erbB-2 7851 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Receptor protein-tyrosine kinase erbB-4 2748 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MAP kinase ERK2 25055 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Focal adhesion kinase 1 4730 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Tyrosine-protein kinase FER 2362 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Tyrosine-protein kinase FES 2339 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Fibroblast growth factor receptor 1 9149 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Fibroblast growth factor receptor 2 3405 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Fibroblast growth factor receptor 3 7811 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Fibroblast growth factor receptor 4 3668 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Tyrosine-protein kinase FGR 1748 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Tyrosine-protein kinase receptor FLT3 13481 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Tyrosine-protein kinase FRK 2284 Activities
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Tyrosine-protein kinase FYN 5308 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
G-protein coupled receptor kinase 2 1019 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Beta-adrenergic receptor kinase 2 257 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
G protein-coupled receptor kinase 4 301 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
G protein-coupled receptor kinase 5 1126 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
G protein-coupled receptor kinase 6 1545 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Glycogen synthase kinase-3 alpha 3764 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Glycogen synthase kinase-3 beta 11785 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Tyrosine-protein kinase HCK 2743 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Homeodomain-interacting protein kinase 1 1559 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Homeodomain-interacting protein kinase 3 791 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Eukaryotic translation initiation factor 2-alpha kinase 1 688 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Insulin-like growth factor I receptor 8605 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Inhibitor of nuclear factor kappa B kinase alpha subunit 3170 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Inhibitor of nuclear factor kappa B kinase beta subunit 5554 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Inhibitor of nuclear factor kappa B kinase epsilon subunit 3311 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Insulin receptor 5558 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Insulin receptor-related protein 1535 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Interleukin-1 receptor-associated kinase 1 1749 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Interleukin-1 receptor-associated kinase 4 5917 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Tyrosine-protein kinase ITK/TSK 3699 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Tyrosine-protein kinase JAK2 12915 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Tyrosine-protein kinase JAK3 8349 Activities
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c-Jun N-terminal kinase 1 5038 Activities
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c-Jun N-terminal kinase 2 4655 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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c-Jun N-terminal kinase 3 3396 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Stem cell growth factor receptor 10667 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Tyrosine-protein kinase LCK 9212 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
LIM domain kinase 1 2329 Activities
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|---|
Leukocyte tyrosine kinase receptor 1542 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Tyrosine-protein kinase Lyn 4251 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Mitogen-activated protein kinase kinase kinase kinase 4 2886 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MAP kinase-activated protein kinase 3 2212 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MAP kinase-activated protein kinase 5 2831 Activities
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|---|
Serine/threonine-protein kinase MARK1 1633 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MAP/microtubule affinity-regulating kinase 2 2524 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Serine/threonine-protein kinase c-TAK1 2532 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Tyrosine-protein kinase CTK 763 Activities
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Dual specificity mitogen-activated protein kinase kinase 1 4127 Activities
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Maternal embryonic leucine zipper kinase 3491 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Proto-oncogene tyrosine-protein kinase MER 2687 Activities
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|---|
Hepatocyte growth factor receptor 10718 Activities
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|---|
Misshapen-like kinase 1 2339 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Dual specificity mitogen-activated protein kinase kinase 6 1284 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Serine/threonine-protein kinase MST1 2643 Activities
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|---|
Serine/threonine-protein kinase MST2 3069 Activities
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|---|
Serine/threonine-protein kinase 24 980 Activities
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|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 559.67 | Molecular Weight (Monoisotopic): 559.2053 | AlogP: 5.86 | #Rotatable Bonds: 9 |
| Polar Surface Area: 72.84 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 8.02 | CX LogP: 5.44 | CX LogD: 4.73 |
| Aromatic Rings: 5 | Heavy Atoms: 40 | QED Weighted: 0.21 | Np Likeness Score: -1.71 |
References
| 1. Tasler S, Müller O, Wieber T, Herz T, Pegoraro S, Saeb W, Lang M, Krauss R, Totzke F, Zirrgiebel U, Ehlert JE, Kubbutat MH, Schächtele C.. (2009) Substituted 2-arylbenzothiazoles as kinase inhibitors: hit-to-lead optimization., 17 (18): [PMID:19692247] [10.1016/j.bmc.2009.07.047] |
Source
Source(1):