| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3798256
Max Phase: Preclinical
Molecular Formula: C18H16F2N8O2S
Molecular Weight: 446.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)S(=O)(=O)Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F
Standard InChI: InChI=1S/C18H16F2N8O2S/c1-28(2)31(29,30)27-12-6-5-11(19)15(13(12)20)26-17-10(4-3-7-21-17)14-16-18(24-8-22-14)25-9-23-16/h3-9,27H,1-2H3,(H,21,26)(H,22,23,24,25)
Standard InChI Key: DFMZBEXLPWVTSV-UHFFFAOYSA-N
Associated Targets(Human)
BRAF Tclin Serine/threonine-protein kinase B-raf (11587 Activities)
MAP2K5 Tchem Dual specificity mitogen-activated protein kinase kinase 5 (650 Activities)
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PTK6 Tchem Tyrosine-protein kinase BRK (2605 Activities)
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RIPK1 Tchem Receptor-interacting serine/threonine-protein kinase 1 (1548 Activities)
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LIMK1 Tchem LIM domain kinase 1 (2329 Activities)
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TEK Tclin 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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FYN Tclin Tyrosine-protein kinase FYN (5308 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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TGFBR1 Tchem TGF-beta receptor type I (3786 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
AURKA Tchem Serine/threonine-protein kinase Aurora-A (10240 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
KIT Tclin Stem cell growth factor receptor (10667 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
PIK3CD Tclin PI3-kinase p110-delta subunit (6699 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
GRK1 Tchem Rhodopsin kinase (359 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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MKNK1 Tchem MAP kinase-interacting serine/threonine-protein kinase MNK1 (2071 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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MAP3K19 Tchem SPS1/STE20-related protein kinase YSK4 (285 Activities)
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|---|
EPHA2 Tclin Ephrin type-A receptor 2 (3499 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CLK2 Tchem Dual specificity protein kinase CLK2 (3942 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CSNK2A1 Tchem Casein kinase II alpha (3512 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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NEK6 Tchem Serine/threonine-protein kinase NEK6 (1986 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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GAK Tchem Serine/threonine-protein kinase GAK (1150 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CAMK2D Tchem CaM kinase II delta (2813 Activities)
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FGFR1 Tclin Fibroblast growth factor receptor 1 (9149 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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MAPKAPK2 Tchem MAP kinase-activated protein kinase 2 (4814 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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EIF2AK2 Tchem 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 |
|---|
PIM1 Tchem Serine/threonine-protein kinase PIM1 (9629 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MAP3K1 Tchem Mitogen-activated protein kinase kinase kinase 1 (590 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MAP3K7 Tchem Mitogen-activated protein kinase kinase kinase 7 (1167 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
FLT3 Tclin Tyrosine-protein kinase receptor FLT3 (13481 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
LCK Tclin Tyrosine-protein kinase LCK (9212 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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SYK Tclin 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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DDR1 Tchem Epithelial discoidin domain-containing receptor 1 (1050 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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MET Tclin Hepatocyte growth factor receptor (10718 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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OXSR1 Tbio Serine/threonine-protein kinase OSR1 (463 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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AKT1 Tchem Serine/threonine-protein kinase AKT (9192 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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CSNK1G2 Tchem Casein kinase I gamma 2 (2539 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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CDK18 Tchem Serine/threonine-protein kinase PCTAIRE-3 (328 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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WEE1 Tchem 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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PLK4 Tchem Serine/threonine-protein kinase PLK4 (1882 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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KDR Tclin Vascular endothelial growth factor receptor 2 (20924 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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LYN Tclin Tyrosine-protein kinase Lyn (4251 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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CHEK1 Tchem Serine/threonine-protein kinase Chk1 (6846 Activities)
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EPHB3 Tchem Ephrin type-B receptor 3 (1881 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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PAK2 Tchem Serine/threonine-protein kinase PAK 2 (1925 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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PRKCA Tchem Protein kinase C alpha (5923 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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RPS6KA1 Tchem 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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BTK Tclin Tyrosine-protein kinase BTK (8973 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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DYRK1A Tchem Dual-specificity tyrosine-phosphorylation regulated kinase 1A (6484 Activities)
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MAPK10 Tchem c-Jun N-terminal kinase 3 (3396 Activities)
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ROCK2 Tclin 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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CLK1 Tchem Dual specificty protein kinase CLK1 (2189 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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MAP4K1 Tchem Mitogen-activated protein kinase kinase kinase kinase 1 (947 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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CDK4 Tclin Cyclin-dependent kinase 4/cyclin D1 (2340 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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EPHA4 Tchem 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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MAPK1 Tchem MAP kinase ERK2 (25055 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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IGF1R Tclin Insulin-like growth factor I receptor (8605 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
DYRK1B Tchem Dual specificity tyrosine-phosphorylation-regulated kinase 1B (2654 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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AKT2 Tchem Serine/threonine-protein kinase AKT2 (4301 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ALK Tclin ALK tyrosine kinase receptor (7132 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
PRKAA1 Tclin AMP-activated protein kinase, alpha-1 subunit (2493 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
BMPR1A Tchem Bone morphogenetic protein receptor type-1A (678 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CAMK4 Tbio CaM kinase IV (2116 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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CDK2 Tchem Cyclin-dependent kinase 2 (9050 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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CDK8 Tchem Cell division protein kinase 8 (1536 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CLK4 Tchem Dual specificity protein kinase CLK4 (4053 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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CSNK1D Tchem 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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DAPK1 Tchem Death-associated protein kinase 1 (1664 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
DMPK Tchem Myotonin-protein kinase (927 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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EGFR Tclin 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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ERN1 Tchem Serine/threonine-protein kinase/endoribonuclease IRE1 (1682 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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INSR Tclin Insulin receptor (5558 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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IRAK4 Tchem Interleukin-1 receptor-associated kinase 4 (5917 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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JAK2 Tclin 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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MAP4K4 Tchem 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 |
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MARK1 Tchem Serine/threonine-protein kinase MARK1 (1633 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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MARK3 Tchem Serine/threonine-protein kinase c-TAK1 (2532 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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MAP2K3 Tchem Dual specificity mitogen-activated protein kinase kinase 3 (632 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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MAP3K9 Tchem Mitogen-activated protein kinase kinase kinase 9 (945 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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STK3 Tchem Serine/threonine-protein kinase MST2 (3069 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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MTOR Tclin 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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NEK4 Tchem Serine/threonine-protein kinase Nek4 (980 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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MAPK14 Tchem MAP kinase p38 alpha (12866 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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MAPK12 Tchem MAP kinase p38 gamma (2776 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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PDGFRB Tclin Platelet-derived growth factor receptor beta (5195 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
PIK3CA Tclin PI3-kinase p110-alpha subunit (12269 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
PRKCE Tchem Protein kinase C epsilon (1520 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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PRKD2 Tchem Serine/threonine-protein kinase D2 (2847 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
PRKG1 Tchem cGMP-dependent protein kinase 1 beta (2814 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
RPS6KA5 Tchem Ribosomal protein S6 kinase alpha 5 (3355 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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RPS6KB1 Tchem Ribosomal protein S6 kinase 1 (4456 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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SRC Tclin Tyrosine-protein kinase SRC (10310 Activities)
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STK33 Tchem Serine/threonine-protein kinase 33 (769 Activities)
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TAOK2 Tchem Serine/threonine-protein kinase TAO2 (964 Activities)
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TBK1 Tchem Serine/threonine-protein kinase TBK1 (3746 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
NTRK1 Tclin Nerve growth factor receptor Trk-A (7922 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
TSSK1B Tchem 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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TYK2 Tclin Tyrosine-protein kinase TYK2 (5029 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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STK32B Tchem Serine/threonine-protein kinase 32B (334 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: 446.44 | Molecular Weight (Monoisotopic): 446.1085 | AlogP: 2.65 | #Rotatable Bonds: 6 |
| Polar Surface Area: 128.79 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.83 | CX Basic pKa: 3.08 | CX LogP: 1.20 | CX LogD: 1.20 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.42 | Np Likeness Score: -1.34 |
References
| 1. Liu L, Lee MR, Kim JL, Whittington DA, Bregman H, Hua Z, Lewis RT, Martin MW, Nishimura N, Potashman M, Yang K, Yi S, Vaida KR, Epstein LF, Babij C, Fernando M, Carnahan J, Norman MH.. (2016) Purinylpyridinylamino-based DFG-in/αC-helix-out B-Raf inhibitors: Applying mutant versus wild-type B-Raf selectivity indices for compound profiling., 24 (10): [PMID:27085672] [10.1016/j.bmc.2016.03.055] |
Source
Source(1):