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ID: ALA450519
Max Phase: Preclinical
Molecular Formula: C17H19N5O
Molecular Weight: 309.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ncnc2c1c(-c1cccc(O)c1)cn2C1CCNCC1
Standard InChI: InChI=1S/C17H19N5O/c18-16-15-14(11-2-1-3-13(23)8-11)9-22(17(15)21-10-20-16)12-4-6-19-7-5-12/h1-3,8-10,12,19,23H,4-7H2,(H2,18,20,21)
Standard InChI Key: CIGMIXWAESLRNR-UHFFFAOYSA-N
Associated Targets(Human)
Tyrosine-protein kinase TXK 1590 Activities
Tyrosine-protein kinase FGR 1748 Activities
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Tyrosine-protein kinase BRK 2605 Activities
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Ephrin type-A receptor 1 1040 Activities
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Tyrosine-protein kinase FRK 2284 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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Protein kinase C alpha 5923 Activities
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Protein kinase N2 1991 Activities
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Ribosomal protein S6 kinase alpha 5 3355 Activities
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Ribosomal protein S6 kinase alpha 4 2104 Activities
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Ribosomal protein S6 kinase alpha 1 2796 Activities
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Ribosomal protein S6 kinase alpha 3 4284 Activities
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Serine/threonine-protein kinase PRKX 2278 Activities
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Protein kinase C beta 4071 Activities
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Serine/threonine-protein kinase MRCK-A 2525 Activities
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Myotonin-protein kinase 927 Activities
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Serine/threonine-protein kinase 38-like 518 Activities
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Pyruvate dehydrogenase kinase isoform 1 2021 Activities
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Serine/threonine-protein kinase 32C 348 Activities
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Serine/threonine-protein kinase 32B 334 Activities
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CaM kinase I alpha 1664 Activities
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CaM kinase I delta 2141 Activities
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CaM kinase I gamma 570 Activities
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CaM kinase II alpha 1938 Activities
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CaM kinase II delta 2813 Activities
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CaM kinase II beta 1626 Activities
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CaM kinase II gamma 1752 Activities
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Phosphorylase kinase gamma subunit 1 1145 Activities
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Phosphorylase kinase gamma subunit 2 2281 Activities
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MAP kinase signal-integrating kinase 2 3518 Activities
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Serine/threonine-protein kinase 33 769 Activities
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AMP-activated protein kinase, alpha-1 subunit 2493 Activities
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AMP-activated protein kinase, alpha-2 subunit 1328 Activities
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BR serine/threonine-protein kinase 2 1562 Activities
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MAP/microtubule affinity-regulating kinase 2 2524 Activities
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Serine/threonine-protein kinase MARK1 1633 Activities
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MAP/microtubule affinity-regulating kinase 4 1536 Activities
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Serine/threonine-protein kinase SIK2 1467 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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CaM-kinase kinase beta 1281 Activities
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CaM-kinase kinase alpha 487 Activities
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Serine/threonine-protein kinase 11 1020 Activities
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Serine/threonine-protein kinase Aurora-C 1780 Activities
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Serine/threonine-protein kinase Aurora-B 6805 Activities
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Serine/threonine-protein kinase Aurora-A 10240 Activities
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Serine/threonine-protein kinase PLK3 1916 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Serine/threonine-protein kinase PLK4 1882 Activities
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Death-associated protein kinase 3 2108 Activities
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Death-associated protein kinase 2 740 Activities
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Serine/threonine-protein kinase 17A 1791 Activities
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Serine/threonine-protein kinase 17B 773 Activities
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Myosin light chain kinase, smooth muscle 1267 Activities
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Cyclin-dependent kinase 2 9050 Activities
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Cyclin-dependent kinase 5 3021 Activities
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Serine/threonine-protein kinase PCTAIRE-1 829 Activities
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MAP kinase ERK1 4725 Activities
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MAP kinase ERK2 25055 Activities
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Serine/threonine protein kinase NLK 977 Activities
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c-Jun N-terminal kinase 1 5038 Activities
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c-Jun N-terminal kinase 3 3396 Activities
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c-Jun N-terminal kinase 2 4655 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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Glycogen synthase kinase-3 alpha 3764 Activities
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Dual specificty protein kinase CLK1 2189 Activities
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Dual specificity protein kinase CLK4 4053 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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Serine/threonine-protein kinase SRPK1 2359 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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Mitogen-activated protein kinase kinase kinase 5 1965 Activities
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Mitogen-activated protein kinase kinase kinase kinase 4 2886 Activities
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Mitogen-activated protein kinase kinase kinase kinase 5 1523 Activities
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Mitogen-activated protein kinase kinase kinase kinase 1 947 Activities
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TRAF2- and NCK-interacting kinase 1174 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 25 577 Activities
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Serine/threonine-protein kinase MST4 1915 Activities
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Serine/threonine-protein kinase 2 1640 Activities
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Serine/threonine-protein kinase 10 2119 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 2 1925 Activities
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Serine/threonine-protein kinase PAK 4 3212 Activities
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Serine/threonine-protein kinase PAK7 1760 Activities
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Serine/threonine-protein kinase PAK6 1915 Activities
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Serine/threonine-protein kinase ULK3 913 Activities
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Suppressor of fused homolog 17 Activities
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Serine/threonine-protein kinase NEK2 3514 Activities
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Serine/threonine-protein kinase NEK9 1479 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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Serine/threonine-protein kinase tousled-like 1 422 Activities
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Serine/threonine-protein kinase tousled-like 2 710 Activities
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Adaptor-associated kinase 1053 Activities
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BMP-2-inducible protein kinase 723 Activities
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Serine/threonine-protein kinase GAK 1150 Activities
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Eukaryotic translation initiation factor 2-alpha kinase 4 471 Activities
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Tyrosine- and threonine-specific cdc2-inhibitory kinase 954 Activities
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Serine/threonine-protein kinase receptor R3 538 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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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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Bone morphogenetic protein receptor type-1A 678 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Actin-related protein 2 250 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-protein kinase BTK 8973 Activities
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Tyrosine-protein kinase BMX 1995 Activities
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Tyrosine-protein kinase ITK/TSK 3699 Activities
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Tyrosine-protein kinase HCK 2743 Activities
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Tyrosine-protein kinase Lyn 4251 Activities
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Tyrosine-protein kinase LCK 9212 Activities
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Tyrosine-protein kinase BLK 2498 Activities
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Tyrosine-protein kinase SRC 10310 Activities
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Tyrosine-protein kinase YES 2781 Activities
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Tyrosine-protein kinase FYN 5308 Activities
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Tyrosine-protein kinase CSK 2395 Activities
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Tyrosine-protein kinase FER 2362 Activities
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Tyrosine-protein kinase FES 2339 Activities
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Fibroblast growth factor receptor 2 3405 Activities
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Fibroblast growth factor receptor 3 7811 Activities
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Fibroblast growth factor receptor 1 9149 Activities
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Fibroblast growth factor receptor 4 3668 Activities
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Tyrosine-protein kinase receptor RET 6732 Activities
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Vascular endothelial growth factor receptor 2 20924 Activities
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Vascular endothelial growth factor receptor 1 6262 Activities
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Vascular endothelial growth factor receptor 3 3216 Activities
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Macrophage colony stimulating factor receptor 5179 Activities
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Stem cell growth factor receptor 10667 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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Tyrosine-protein kinase receptor FLT3 13481 Activities
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Tyrosine-protein kinase TIE-2 3348 Activities
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ALK tyrosine kinase receptor 7132 Activities
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Leukocyte tyrosine kinase receptor 1542 Activities
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Proto-oncogene tyrosine-protein kinase ROS 2436 Activities
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Insulin receptor 5558 Activities
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Insulin-like growth factor I receptor 8605 Activities
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Insulin receptor-related protein 1535 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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Nerve growth factor receptor Trk-A 7922 Activities
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Muscle, skeletal receptor tyrosine protein kinase 1511 Activities
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Tyrosine-protein kinase receptor UFO 3469 Activities
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Proto-oncogene tyrosine-protein kinase MER 2687 Activities
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Tyrosine-protein kinase receptor TYRO3 2906 Activities
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Hepatocyte growth factor receptor 10718 Activities
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Non-receptor tyrosine-protein kinase TNK1 1335 Activities
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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 |
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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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Lysyl-tRNA synthetase 184 Activities
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Tyrosine-protein kinase ZAP-70 2189 Activities
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Ephrin type-A receptor 3 1582 Activities
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Ephrin type-A receptor 5 1056 Activities
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Ephrin type-A receptor 4 2022 Activities
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Ephrin type-A receptor 6 366 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
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Ephrin type-B receptor 1 840 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Ephrin type-B receptor 2 1899 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
Ephrin type-A receptor 8 790 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 |
|---|
Focal adhesion kinase 1 4730 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Protein tyrosine kinase 2 beta 2827 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 |
|---|
Tyrosine-protein kinase JAK1 8569 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
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
LIM domain kinase 2 949 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
LIM domain kinase 1 2329 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Dual specificity testis-specific protein kinase 1 550 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 11 808 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Serine/threonine-protein kinase B-raf 11587 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Serine/threonine-protein kinase RAF 4169 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 |
|---|
Casein kinase I alpha 2581 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Casein kinase I delta 4546 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Casein kinase I epsilon 1412 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Casein kinase I gamma 1 2496 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Serine/threonine-protein kinase 16 910 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Dual specificity protein kinase TTK 2978 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Uncharacterized aarF domain-containing protein kinase 4 307 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: 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: 309.37 | Molecular Weight (Monoisotopic): 309.1590 | AlogP: 2.31 | #Rotatable Bonds: 2 |
| Polar Surface Area: 88.99 | Molecular Species: BASE | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.60 | CX Basic pKa: 10.28 | CX LogP: 0.75 | CX LogD: -1.09 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.68 | Np Likeness Score: -0.04 |
References
| 1. Bamborough P, Drewry D, Harper G, Smith GK, Schneider K.. (2008) Assessment of chemical coverage of kinome space and its implications for kinase drug discovery., 51 (24): [PMID:19035792] [10.1021/jm8011036] |
Source
Source(1):