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ID: ALA485246
Max Phase: Preclinical
Molecular Formula: C15H12N6O
Molecular Weight: 292.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ncnc2ncn(CC(=O)c3c[nH]c4ccccc34)c12
Standard InChI: InChI=1S/C15H12N6O/c16-14-13-15(19-7-18-14)20-8-21(13)6-12(22)10-5-17-11-4-2-1-3-9(10)11/h1-5,7-8,17H,6H2,(H2,16,18,19)
Standard InChI Key: XGLISBDQVHVZBR-UHFFFAOYSA-N
Associated Targets(Human)
CSNK2A1 Tchem Casein kinase II alpha (3512 Activities)
TEK Tclin Tyrosine-protein kinase TIE-2 (3348 Activities)
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PLK4 Tchem Serine/threonine-protein kinase PLK4 (1882 Activities)
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PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)
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PDGFRB Tclin Platelet-derived growth factor receptor beta (5195 Activities)
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MET Tclin Hepatocyte growth factor receptor (10718 Activities)
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INSR Tclin Insulin receptor (5558 Activities)
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FLT3 Tclin Tyrosine-protein kinase receptor FLT3 (13481 Activities)
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FLT4 Tclin Vascular endothelial growth factor receptor 3 (3216 Activities)
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KDR Tclin Vascular endothelial growth factor receptor 2 (20924 Activities)
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SRC Tclin Tyrosine-protein kinase SRC (10310 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 |
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PTK2 Tclin Focal adhesion kinase 1 (4730 Activities)
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ERBB2 Tclin Receptor protein-tyrosine kinase erbB-2 (7851 Activities)
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EPHB4 Tchem Ephrin type-B receptor 4 (3198 Activities)
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EGFR Tclin Epidermal growth factor receptor erbB1 (33727 Activities)
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MAP3K8 Tchem Mitogen-activated protein kinase kinase kinase 8 (459 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
CDK2 Tchem Cyclin-dependent kinase 2 (9050 Activities)
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BRAF Tclin Serine/threonine-protein kinase B-raf (11587 Activities)
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AURKB Tchem Serine/threonine-protein kinase Aurora-B (6805 Activities)
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AURKA Tchem Serine/threonine-protein kinase Aurora-A (10240 Activities)
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NUAK1 Tchem NUAK family SNF1-like kinase 1 (1769 Activities)
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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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MAPK8 Tchem c-Jun N-terminal kinase 1 (5038 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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MAPK12 Tchem MAP kinase p38 gamma (2776 Activities)
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MAPK13 Tchem MAP kinase p38 delta (2605 Activities)
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MAPKAPK2 Tchem MAP kinase-activated protein kinase 2 (4814 Activities)
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RPS6KA5 Tchem Ribosomal protein S6 kinase alpha 5 (3355 Activities)
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MAPKAPK5 Tchem MAP kinase-activated protein kinase 5 (2831 Activities)
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PRKCA Tchem Protein kinase C alpha (5923 Activities)
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PDK1 Tchem Pyruvate dehydrogenase kinase isoform 1 (2021 Activities)
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SGK1 Tchem Serine/threonine-protein kinase Sgk1 (2343 Activities)
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RPS6KB1 Tchem Ribosomal protein S6 kinase 1 (4456 Activities)
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GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)
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CHEK1 Tchem Serine/threonine-protein kinase Chk1 (6846 Activities)
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PBK Tchem PDZ-binding kinase (995 Activities)
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CSK Tchem Tyrosine-protein kinase CSK (2395 Activities)
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NEK6 Tchem Serine/threonine-protein kinase NEK6 (1986 Activities)
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NEK2 Tchem Serine/threonine-protein kinase NEK2 (3514 Activities)
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RPS6KA3 Tchem Ribosomal protein S6 kinase alpha 3 (4284 Activities)
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IKBKB Tchem Inhibitor of nuclear factor kappa B kinase beta subunit (5554 Activities)
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MYLK Tchem Myosin light chain kinase, smooth muscle (1267 Activities)
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PKN2 Tchem Protein kinase N2 (1991 Activities)
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MKNK2 Tchem MAP kinase signal-integrating kinase 2 (3518 Activities)
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CAMK1 Tchem CaM kinase I alpha (1664 Activities)
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PIM2 Tchem Serine/threonine-protein kinase PIM2 (5873 Activities)
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NEK7 Tchem Serine/threonine-protein kinase NEK7 (1804 Activities)
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MAPK10 Tchem c-Jun N-terminal kinase 3 (3396 Activities)
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MAPKAPK3 Tchem MAP kinase-activated protein kinase 3 (2212 Activities)
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MAPK15 Tchem Mitogen-activated protein kinase 15 (766 Activities)
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MKNK1 Tchem MAP kinase-interacting serine/threonine-protein kinase MNK1 (2071 Activities)
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SRPK1 Tchem Serine/threonine-protein kinase SRPK1 (2359 Activities)
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CHEK2 Tchem Serine/threonine-protein kinase Chk2 (4015 Activities)
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EEF2K Tchem Serine/threonine-protein kinase EEF2K (1246 Activities)
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MARK3 Tchem Serine/threonine-protein kinase c-TAK1 (2532 Activities)
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STK3 Tchem Serine/threonine-protein kinase MST2 (3069 Activities)
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PRKD1 Tchem Protein kinase C mu (1904 Activities)
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DYRK2 Tchem Dual-specificity tyrosine-phosphorylation regulated kinase 2 (2095 Activities)
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MAPK9 Tchem c-Jun N-terminal kinase 2 (4655 Activities)
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DYRK3 Tchem Dual-specificity tyrosine-phosphorylation regulated kinase 3 (1018 Activities)
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HIPK2 Tchem Homeodomain-interacting protein kinase 2 (1644 Activities)
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HIPK3 Tchem Homeodomain-interacting protein kinase 3 (791 Activities)
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PAK4 Tchem Serine/threonine-protein kinase PAK 4 (3212 Activities)
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PAK5 Tchem Serine/threonine-protein kinase PAK7 (1760 Activities)
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PAK6 Tchem Serine/threonine-protein kinase PAK6 (1915 Activities)
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CAMKK1 Tchem CaM-kinase kinase alpha (487 Activities)
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CAMKK2 Tchem CaM-kinase kinase beta (1281 Activities)
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PIM1 Tchem Serine/threonine-protein kinase PIM1 (9629 Activities)
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PIM3 Tchem Serine/threonine-protein kinase PIM3 (4133 Activities)
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BRSK2 Tchem BR serine/threonine-protein kinase 2 (1562 Activities)
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MELK Tchem Maternal embryonic leucine zipper kinase (3491 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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PRKCZ Tchem Protein kinase C zeta (2414 Activities)
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AURKC Tchem Serine/threonine-protein kinase Aurora-C (1780 Activities)
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MAPK3 Tchem MAP kinase ERK1 (4725 Activities)
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FGFR1 Tclin Fibroblast growth factor receptor 1 (9149 Activities)
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INSRR Tchem Insulin receptor-related protein (1535 Activities)
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EPHA2 Tclin Ephrin type-A receptor 2 (3499 Activities)
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STK26 Tchem Serine/threonine-protein kinase MST4 (1915 Activities)
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SYK Tclin Tyrosine-protein kinase SYK (7372 Activities)
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YES1 Tclin Tyrosine-protein kinase YES (2781 Activities)
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IKBKE Tchem Inhibitor of nuclear factor kappa B kinase epsilon subunit (3311 Activities)
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TBK1 Tchem Serine/threonine-protein kinase TBK1 (3746 Activities)
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Associated Targets(non-human)
MAP2K1 Dual specificity mitogen-activated protein kinase kinase 1 (18 Activities)
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Mapk1 MAP kinase ERK2 (650 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Rps6ka1 Ribosomal protein S6 kinase alpha 1 (16 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Rock2 Rho-associated protein kinase 2 (125 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Lck Tyrosine-protein kinase LCK (196 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Csnk1d Casein kinase I delta (108 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Dyrk1a Dual specificity tyrosine-phosphorylation-regulated kinase 1A (1629 Activities)
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SRC Tyrosine-protein kinase SRC (482 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 292.30 | Molecular Weight (Monoisotopic): 292.1073 | AlogP: 1.77 | #Rotatable Bonds: 3 |
| Polar Surface Area: 102.48 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.14 | CX Basic pKa: 3.60 | CX LogP: 0.98 | CX LogD: 0.98 |
| Aromatic Rings: 4 | Heavy Atoms: 22 | QED Weighted: 0.56 | Np Likeness Score: -0.73 |
References
| 1. Peifer C, Bühler S, Hauser D, Kinkel K, Totzke F, Schächtele C, Laufer S.. (2009) Design, synthesis and characterization of N9/N7-substituted 6-aminopurines as VEGF-R and EGF-R inhibitors., 44 (4): [PMID:18524423] [10.1016/j.ejmech.2008.04.012] |
Source
Source(1):