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ID: ALA3771285
Max Phase: Preclinical
Molecular Formula: C18H14ClN3O2S
Molecular Weight: 371.85
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c(Cl)cccc1NC(=O)c1sc2nc3c(cc2c1N)C(=O)CC3
Standard InChI: InChI=1S/C18H14ClN3O2S/c1-8-11(19)3-2-4-12(8)21-17(24)16-15(20)10-7-9-13(5-6-14(9)23)22-18(10)25-16/h2-4,7H,5-6,20H2,1H3,(H,21,24)
Standard InChI Key: OOELREAJRFALHT-UHFFFAOYSA-N
Associated Targets(Human)
TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)
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ACVR1B Tchem Activin receptor type-1B (1131 Activities)
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COQ8A Tbio Chaperone activity of bc1 complex-like, mitochondrial (552 Activities)
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AKT1 Tchem Serine/threonine-protein kinase AKT (9192 Activities)
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AKT2 Tchem Serine/threonine-protein kinase AKT2 (4301 Activities)
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ALK Tclin ALK tyrosine kinase receptor (7132 Activities)
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AURKA Tchem Serine/threonine-protein kinase Aurora-A (10240 Activities)
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|---|
AURKB Tchem Serine/threonine-protein kinase Aurora-B (6805 Activities)
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|---|
AXL Tchem Tyrosine-protein kinase receptor UFO (3469 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
BMPR2 Tchem Bone morphogenetic protein receptor type-2 (640 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
BRAF Tclin Serine/threonine-protein kinase B-raf (11587 Activities)
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|---|
BTK Tclin Tyrosine-protein kinase BTK (8973 Activities)
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CDK11B Tchem PITSLRE serine/threonine-protein kinase CDC2L1 (327 Activities)
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|---|
CDK2 Tchem Cyclin-dependent kinase 2 (9050 Activities)
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|---|
CDK3 Tchem Cyclin-dependent kinase 3 (565 Activities)
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|---|
CDK7 Tchem Cyclin-dependent kinase 7 (1512 Activities)
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|---|
CDK9 Tchem Cyclin-dependent kinase 9 (2495 Activities)
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|---|
CHEK1 Tchem Serine/threonine-protein kinase Chk1 (6846 Activities)
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CSF1R Tclin Macrophage colony stimulating factor receptor (5179 Activities)
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|---|
CSNK1D Tchem Casein kinase I delta (4546 Activities)
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CSNK1G2 Tchem Casein kinase I gamma 2 (2539 Activities)
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|---|
DCLK1 Tchem Serine/threonine-protein kinase DCLK1 (1025 Activities)
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|---|
DYRK1B Tchem Dual specificity tyrosine-phosphorylation-regulated kinase 1B (2654 Activities)
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|---|
EGFR Tclin Epidermal growth factor receptor erbB1 (33727 Activities)
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|---|
ERBB2 Tclin Epidermal growth factor receptor (487 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
EPHA2 Tclin Ephrin type-A receptor 2 (3499 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ERBB2 Tclin Receptor protein-tyrosine kinase erbB-2 (7851 Activities)
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ERBB4 Tclin Receptor protein-tyrosine kinase erbB-4 (2748 Activities)
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|---|
MAPK3 Tchem MAP kinase ERK1 (4725 Activities)
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PTK2 Tclin Focal adhesion kinase 1 (4730 Activities)
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FGFR2 Tclin Fibroblast growth factor receptor 2 (3405 Activities)
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FGFR3 Tclin Fibroblast growth factor receptor 3 (7811 Activities)
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FLT3 Tclin Tyrosine-protein kinase receptor FLT3 (13481 Activities)
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GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)
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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 |
|---|
CHUK Tchem Inhibitor of nuclear factor kappa B kinase alpha subunit (3170 Activities)
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IKBKB Tchem Inhibitor of nuclear factor kappa B kinase beta subunit (5554 Activities)
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|---|
INSR Tclin Insulin receptor (5558 Activities)
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|---|
JAK2 Tclin Tyrosine-protein kinase JAK2 (12915 Activities)
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JAK3 Tclin Tyrosine-protein kinase JAK3 (8349 Activities)
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MAPK8 Tchem c-Jun N-terminal kinase 1 (5038 Activities)
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MAPK9 Tchem c-Jun N-terminal kinase 2 (4655 Activities)
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MAPK10 Tchem c-Jun N-terminal kinase 3 (3396 Activities)
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KIT Tclin Stem cell growth factor receptor (10667 Activities)
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STK11 Tchem Serine/threonine-protein kinase 11 (1020 Activities)
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MAP3K4 Tbio Mitogen-activated protein kinase kinase kinase 4 (595 Activities)
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MAPKAPK2 Tchem MAP kinase-activated protein kinase 2 (4814 Activities)
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MARK3 Tchem Serine/threonine-protein kinase c-TAK1 (2532 Activities)
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MAP2K1 Tclin Dual specificity mitogen-activated protein kinase kinase 1 (4127 Activities)
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MAP2K2 Tclin Dual specificity mitogen-activated protein kinase kinase 2 (1262 Activities)
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MET Tclin Hepatocyte growth factor receptor (10718 Activities)
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MKNK1 Tchem MAP kinase-interacting serine/threonine-protein kinase MNK1 (2071 Activities)
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MKNK2 Tchem MAP kinase signal-integrating kinase 2 (3518 Activities)
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MAP3K9 Tchem Mitogen-activated protein kinase kinase kinase 9 (945 Activities)
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MAPK14 Tchem MAP kinase p38 alpha (12866 Activities)
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MAPK11 Tchem MAP kinase p38 beta (2785 Activities)
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PAK1 Tchem Serine/threonine-protein kinase PAK 1 (2601 Activities)
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PAK2 Tchem Serine/threonine-protein kinase PAK 2 (1925 Activities)
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PAK4 Tchem Serine/threonine-protein kinase PAK 4 (3212 Activities)
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CDK16 Tchem Serine/threonine-protein kinase PCTAIRE-1 (829 Activities)
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PDGFRA Tclin Platelet-derived growth factor receptor alpha (5682 Activities)
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PDGFRB Tclin Platelet-derived growth factor receptor beta (5195 Activities)
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PDPK1 Tchem 3-phosphoinositide dependent protein kinase-1 (3758 Activities)
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PIK3C2B Tchem Phosphatidylinositol-4-phosphate 3-kinase C2 domain-containing beta polypeptide (438 Activities)
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PIK3CA Tclin PI3-kinase p110-alpha subunit (12269 Activities)
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|---|
PIK3CG Tclin PI3-kinase p110-gamma subunit (5411 Activities)
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PIM1 Tchem Serine/threonine-protein kinase PIM1 (9629 Activities)
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PIM2 Tchem Serine/threonine-protein kinase PIM2 (5873 Activities)
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PIM3 Tchem Serine/threonine-protein kinase PIM3 (4133 Activities)
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PRKACA Tchem cAMP-dependent protein kinase alpha-catalytic subunit (3475 Activities)
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PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)
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PLK3 Tchem Serine/threonine-protein kinase PLK3 (1916 Activities)
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PLK4 Tchem Serine/threonine-protein kinase PLK4 (1882 Activities)
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PRKCE Tchem Protein kinase C epsilon (1520 Activities)
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RAF1 Tclin Serine/threonine-protein kinase RAF (4169 Activities)
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RET Tclin Tyrosine-protein kinase receptor RET (6732 Activities)
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RIOK2 Tbio Serine/threonine-protein kinase RIO2 (621 Activities)
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ROCK2 Tclin Rho-associated protein kinase 2 (6206 Activities)
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RPS6KA3 Tchem Ribosomal protein S6 kinase alpha 3 (4284 Activities)
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|---|
NUAK2 Tchem NUAK family SNF1-like kinase 2 (630 Activities)
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SRC Tclin Tyrosine-protein kinase SRC (10310 Activities)
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SRPK3 Tchem Serine/threonine-protein kinase SRPK3 (1445 Activities)
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TGFBR1 Tchem TGF-beta receptor type I (3786 Activities)
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TEK Tclin Tyrosine-protein kinase TIE-2 (3348 Activities)
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NTRK1 Tclin Nerve growth factor receptor Trk-A (7922 Activities)
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TSSK1B Tchem Testis-specific serine/threonine-protein kinase 1 (2038 Activities)
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TYK2 Tclin Tyrosine-protein kinase TYK2 (5029 Activities)
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ULK2 Tchem Serine/threonine-protein kinase ULK2 (652 Activities)
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|---|
KDR Tclin Vascular endothelial growth factor receptor 2 (20924 Activities)
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STK32C Tbio Serine/threonine-protein kinase 32C (348 Activities)
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ZAP70 Tchem Tyrosine-protein kinase ZAP-70 (2189 Activities)
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786-0 (47912 Activities)
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Associated Targets(non-human)
Mus musculus (284745 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: 371.85 | Molecular Weight (Monoisotopic): 371.0495 | AlogP: 4.22 | #Rotatable Bonds: 2 |
| Polar Surface Area: 85.08 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.85 | CX Basic pKa: | CX LogP: 3.90 | CX LogD: 3.90 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.71 | Np Likeness Score: -1.85 |
References
| 1. Arabshahi HJ, van Rensburg M, Pilkington LI, Jeon CY, Song M, Gridel L, Leung E, Barker D, Vuica-Ross M, Volcho KP, Zakharenko AL, Lavrik OI, Reynisson J. (2015) A synthesis, in silico, in vitro and in vivo study of thieno[2,3-b]pyridine anticancer analogues, 6 (11): [10.1039/C5MD00245A] |
Source
Source(1):