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ID: ALA4785812
Max Phase: Preclinical
Molecular Formula: C19H14F5N5O3
Molecular Weight: 455.34
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN1C(=O)[C@@H](NC(=O)c2n[nH]c3ncc(C(F)(F)C(F)(F)F)cc23)COc2ccccc21
Standard InChI: InChI=1S/C19H14F5N5O3/c1-29-12-4-2-3-5-13(12)32-8-11(17(29)31)26-16(30)14-10-6-9(7-25-15(10)28-27-14)18(20,21)19(22,23)24/h2-7,11H,8H2,1H3,(H,26,30)(H,25,27,28)/t11-/m0/s1
Standard InChI Key: HLKYPDFKNBXFTE-NSHDSACASA-N
Associated Targets(Human)
CaM-kinase kinase beta 1281 Activities
CaM-kinase kinase alpha 487 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 BMX 1995 Activities
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Tyrosine-protein kinase BLK 2498 Activities
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Tyrosine-protein kinase BTK 8973 Activities
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Serine/threonine-protein kinase B-raf 11587 Activities
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Bone morphogenetic protein receptor type-1A 678 Activities
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Tyrosine-protein kinase receptor UFO 3469 Activities
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Serine/threonine-protein kinase Aurora-B 6805 Activities
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c-Jun N-terminal kinase 3 3396 Activities
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Vascular endothelial growth factor receptor 2 20924 Activities
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Serine/threonine-protein kinase Aurora-A 10240 Activities
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Tyrosine-protein kinase ABL 18331 Activities
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Mitogen-activated protein kinase kinase kinase 5 1965 Activities
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Activin receptor type-1B 1131 Activities
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Interleukin-1 receptor-associated kinase 1 1749 Activities
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Interleukin-1 receptor-associated kinase 4 5917 Activities
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Ephrin type-A receptor 3 1582 Activities
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Ephrin type-A receptor 7 1002 Activities
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Epithelial discoidin domain-containing receptor 1 1050 Activities
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Receptor-interacting serine/threonine-protein kinase 1 1548 Activities
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NUAK family SNF1-like kinase 1 1769 Activities
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ALK tyrosine kinase receptor 7132 Activities
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Serine/threonine-protein kinase AKT2 4301 Activities
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Serine/threonine-protein kinase AKT 9192 Activities
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Activin receptor type-2B 540 Activities
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Cyclin-dependent kinase 1/cyclin B1 1887 Activities
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CDK2/Cyclin A2 2260 Activities
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Cyclin-dependent kinase 5/CDK5 activator 1 3697 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 II alpha 3512 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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Dual specificty protein kinase CLK1 2189 Activities
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Dual specificity protein kinase CLK2 3942 Activities
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Dual specificity protein kinase CLK3 2711 Activities
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Dual specificity protein kinase CLK4 4053 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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CaM kinase I alpha 1664 Activities
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CaM kinase II beta 1626 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 IV 2116 Activities
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Death-associated protein kinase 1 1664 Activities
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Serine/threonine-protein kinase DCLK2 1443 Activities
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Myotonin-protein kinase 927 Activities
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DNA-dependent protein kinase 1929 Activities
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Serine/threonine-protein kinase 17A 1791 Activities
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Dual specificity tyrosine-phosphorylation-regulated kinase 4 692 Activities
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Dual-specificity tyrosine-phosphorylation regulated kinase 1A 6484 Activities
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Dual-specificity tyrosine-phosphorylation regulated kinase 3 1018 Activities
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Epidermal growth factor receptor erbB1 33727 Activities
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MAP kinase ERK2 25055 Activities
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Ephrin type-A receptor 1 1040 Activities
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Ephrin type-A receptor 8 790 Activities
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Ephrin type-B receptor 1 840 Activities
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Ephrin type-B receptor 3 1881 Activities
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Receptor protein-tyrosine kinase erbB-2 7851 Activities
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Receptor protein-tyrosine kinase erbB-4 2748 Activities
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Focal adhesion kinase 1 4730 Activities
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Fibroblast growth factor receptor 1 9149 Activities
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Fibroblast growth factor receptor 3 7811 Activities
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Fibroblast growth factor receptor 4 3668 Activities
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Tyrosine-protein kinase FES 2339 Activities
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Tyrosine-protein kinase FGR 1748 Activities
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Vascular endothelial growth factor receptor 1 6262 Activities
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Tyrosine-protein kinase receptor FLT3 13481 Activities
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Vascular endothelial growth factor receptor 3 3216 Activities
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Tyrosine-protein kinase FRK 2284 Activities
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G-protein coupled receptor kinase 2 1019 Activities
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Beta-adrenergic receptor kinase 2 257 Activities
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G protein-coupled receptor kinase 5 1126 Activities
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G protein-coupled receptor kinase 6 1545 Activities
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Glycogen synthase kinase-3 alpha 3764 Activities
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Glycogen synthase kinase-3 beta 11785 Activities
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Homeodomain-interacting protein kinase 1 1559 Activities
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Homeodomain-interacting protein kinase 2 1644 Activities
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Homeodomain-interacting protein kinase 4 1718 Activities
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Tyrosine-protein kinase HCK 2743 Activities
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Tyrosine-protein kinase CTK 763 Activities
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Insulin-like growth factor I receptor 8605 Activities
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Inhibitor of nuclear factor kappa B kinase alpha subunit 3170 Activities
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Inhibitor of nuclear factor kappa B kinase beta subunit 5554 Activities
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Inhibitor of nuclear factor kappa B kinase epsilon subunit 3311 Activities
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Insulin receptor-related protein 1535 Activities
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Tyrosine-protein kinase ITK/TSK 3699 Activities
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Insulin receptor 5558 Activities
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Tyrosine-protein kinase JAK1 8569 Activities
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Tyrosine-protein kinase JAK2 12915 Activities
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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
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Mitogen-activated protein kinase kinase kinase kinase 5 1523 Activities
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Stem cell growth factor receptor 10667 Activities
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LIM domain kinase 1 2329 Activities
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Leucine-rich repeat serine/threonine-protein kinase 2 6390 Activities
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Tyrosine-protein kinase LCK 9212 Activities
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Tyrosine-protein kinase Lyn 4251 Activities
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Mitogen-activated protein kinase kinase kinase kinase 4 2886 Activities
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MAP kinase-activated protein kinase 2 4814 Activities
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MAP kinase-activated protein kinase 3 2212 Activities
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Serine/threonine-protein kinase MARK1 1633 Activities
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Serine/threonine-protein kinase c-TAK1 2532 Activities
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Dual specificity mitogen-activated protein kinase kinase 1 4127 Activities
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Mitogen-activated protein kinase kinase kinase 2 593 Activities
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Maternal embryonic leucine zipper kinase 3491 Activities
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Dual specificity mitogen-activated protein kinase kinase 6 1284 Activities
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MAP kinase-interacting serine/threonine-protein kinase MNK1 2071 Activities
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MAP kinase signal-integrating kinase 2 3518 Activities
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Mitogen-activated protein kinase kinase kinase 9 945 Activities
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Mitogen-activated protein kinase kinase kinase 10 401 Activities
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Serine/threonine-protein kinase MRCK-A 2525 Activities
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Ribosomal protein S6 kinase alpha 5 3355 Activities
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Serine/threonine-protein kinase SRPK3 1445 Activities
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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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Serine/threonine-protein kinase MST4 1915 Activities
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Myosin light chain kinase, smooth muscle 1267 Activities
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Myosin light chain kinase 476 Activities
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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
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Muscle, skeletal receptor tyrosine protein kinase 1511 Activities
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Serine/threonine-protein kinase Nek1 1886 Activities
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Serine/threonine-protein kinase Nek4 980 Activities
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Serine/threonine-protein kinase NEK6 1986 Activities
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Serine/threonine-protein kinase NEK9 1479 Activities
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Serine/threonine protein kinase NLK 977 Activities
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Serine/threonine-protein kinase PAK 1 2601 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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PAS domain-containing serine/threonine-protein kinase 3504 Activities
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Platelet-derived growth factor receptor alpha 5682 Activities
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Pyruvate dehydrogenase kinase isoform 1 2021 Activities
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Phosphatidylinositol-4-phosphate 3-kinase C2 domain-containing subunit alpha 139 Activities
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Phosphatidylinositol-4-phosphate 3-kinase C2 domain-containing subunit gamma 327 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Serine/threonine-protein kinase PIM1 9629 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 theta 3319 Activities
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Protein kinase C zeta 2414 Activities
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Polycystin-1 10 Activities
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cGMP-dependent protein kinase 1 beta 2814 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Serine/threonine-protein kinase PLK2 1028 Activities
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Serine/threonine-protein kinase PLK3 1916 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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MAP kinase-activated protein kinase 5 2831 Activities
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Protein kinase N1 787 Activities
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AMP-activated protein kinase, alpha-1 subunit 2493 Activities
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Phosphorylase kinase gamma subunit 1 1145 Activities
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Phosphorylase kinase gamma subunit 2 2281 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Serine/threonine-protein kinase PRKX 2278 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Serine/threonine-protein kinase RIPK2 1546 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Rho-associated protein kinase 1 4723 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Rho-associated protein kinase 2 6206 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Ribosomal protein S6 kinase alpha 1 2796 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Ribosomal protein S6 kinase alpha 3 4284 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Ribosomal protein S6 kinase alpha 2 2184 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Tyrosine-protein kinase receptor RET 6732 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Macrophage-stimulating protein receptor 2327 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Proto-oncogene tyrosine-protein kinase ROS 2436 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Tyrosine-protein kinase receptor TYRO3 2906 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Serine/threonine-protein kinase Sgk1 2343 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Serine/threonine-protein kinase Sgk2 2068 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Serine/threonine-protein kinase Sgk3 1431 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Serine/threonine-protein kinase SIK2 1467 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Serine/threonine-protein kinase 2 1640 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Sphingosine kinase 1 1990 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Serine/threonine-protein kinase SRPK1 2359 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Serine/threonine-protein kinase 16 910 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Serine/threonine-protein kinase 33 769 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Tyrosine-protein kinase SRC 10310 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Tyrosine-protein kinase Srms 1588 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Tyrosine-protein kinase SYK 7372 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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TAK1/TAB1 257 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Serine/threonine-protein kinase TAO2 964 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Serine/threonine-protein kinase TBK1 3746 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Tyrosine-protein kinase TEC 1891 Activities
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TGF-beta receptor type I 3786 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Tyrosine kinase non-receptor protein 2 2836 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Testis-specific serine/threonine-protein kinase 1 2038 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Dual specificity protein kinase TTK 2978 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Tyrosine-protein kinase TXK 1590 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Tyrosine-protein kinase TYK2 5029 Activities
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Tyrosine-protein kinase TIE-2 3348 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Mitogen-activated protein kinase kinase kinase 8 459 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Nerve growth factor receptor Trk-A 7922 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Neurotrophic tyrosine kinase receptor type 2 3279 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Serine/threonine-protein kinase WEE1 1772 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Serine/threonine-protein kinase WNK2 570 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Serine/threonine-protein kinase 25 577 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Tyrosine-protein kinase YES 2781 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Mixed lineage kinase 7 1473 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Tyrosine-protein kinase ZAP-70 2189 Activities
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Death-associated protein kinase 3 2108 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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Serine/threonine-protein kinase mTOR 13850 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 delta 2605 Activities
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MAP kinase p38 gamma 2776 Activities
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Ribosomal protein S6 kinase 1 4456 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Leukocyte tyrosine kinase receptor 1542 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Receptor-interacting serine/threonine-protein kinase 1 192 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 455.34 | Molecular Weight (Monoisotopic): 455.1017 | AlogP: 2.77 | #Rotatable Bonds: 3 |
| Polar Surface Area: 100.21 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.32 | CX Basic pKa: | CX LogP: 2.14 | CX LogD: 2.14 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.59 | Np Likeness Score: -1.14 |
References
| 1. Hamilton GL,Chen H,Deshmukh G,Eigenbrot C,Fong R,Johnson A,Kohli PB,Lupardus PJ,Liederer BM,Ramaswamy S,Wang H,Wang J,Xu Z,Zhu Y,Vucic D,Patel S. (2019) Potent and selective inhibitors of receptor-interacting protein kinase 1 that lack an aromatic back pocket group., 29 (12.0): [PMID:31000154] [10.1016/j.bmcl.2019.04.014] |
Source
Source(1):