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ID: ALA3338802
Max Phase: Preclinical
Molecular Formula: C25H18ClN5O
Molecular Weight: 439.91
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(-c2cc(C(=O)Nc3ccnc(Cl)c3)nn2-c2ccc3ccccc3n2)cc1
Standard InChI: InChI=1S/C25H18ClN5O/c1-16-6-8-18(9-7-16)22-15-21(25(32)28-19-12-13-27-23(26)14-19)30-31(22)24-11-10-17-4-2-3-5-20(17)29-24/h2-15H,1H3,(H,27,28,32)
Standard InChI Key: OSQRKWSIYAVQQD-UHFFFAOYSA-N
Associated Targets(Human)
Dual specificity testis-specific protein kinase 1 550 Activities
Serine/threonine-protein kinase TAO1 2019 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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Mitogen-activated protein kinase kinase kinase kinase 2 2692 Activities
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Mitogen-activated protein kinase kinase kinase kinase 3 674 Activities
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Mitogen-activated protein kinase kinase kinase kinase 5 1523 Activities
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Misshapen-like kinase 1 2339 Activities
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Mitogen-activated protein kinase kinase kinase 1 590 Activities
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Mitogen-activated protein kinase kinase kinase 9 945 Activities
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Mitogen-activated protein kinase kinase kinase 11 808 Activities
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Serine/threonine-protein kinase PAK6 1915 Activities
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Serine/threonine-protein kinase MST2 3069 Activities
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Serine/threonine-protein kinase PAK7 1760 Activities
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Serine/threonine-protein kinase PAK 4 3212 Activities
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Serine/threonine-protein kinase PAK 2 1925 Activities
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Dual specificity protein kinase CLK2 3942 Activities
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Homeodomain-interacting protein kinase 3 791 Activities
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Homeodomain-interacting protein kinase 2 1644 Activities
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Homeodomain-interacting protein kinase 1 1559 Activities
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Eukaryotic translation initiation factor 2-alpha kinase 3 635 Activities
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Serine/threonine-protein kinase EEF2K 1246 Activities
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Serine/threonine-protein kinase SRPK1 2359 Activities
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Serine/threonine-protein kinase PIM3 4133 Activities
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Serine/threonine-protein kinase PIM2 5873 Activities
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Serine/threonine-protein kinase PIM1 9629 Activities
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Serine/threonine-protein kinase TBK1 3746 Activities
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Inhibitor of nuclear factor kappa B kinase epsilon subunit 3311 Activities
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Inhibitor of nuclear factor kappa B kinase beta subunit 5554 Activities
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Serine/threonine-protein kinase NEK6 1986 Activities
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Serine/threonine-protein kinase NEK2 3514 Activities
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Dual-specificity tyrosine-phosphorylation regulated kinase 3 1018 Activities
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Dual-specificity tyrosine-phosphorylation regulated kinase 2 2095 Activities
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Dual-specificity tyrosine-phosphorylation regulated kinase 1A 6484 Activities
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Tau-tubulin kinase 2 107 Activities
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Tau-tubulin kinase 1 179 Activities
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Casein kinase II 1406 Activities
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Casein kinase I delta 4546 Activities
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Casein kinase I gamma 2 2539 Activities
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Testis-specific serine/threonine-protein kinase 1 2038 Activities
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Serine/threonine-protein kinase SIK3 566 Activities
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Serine/threonine-protein kinase SIK2 1467 Activities
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NUAK family SNF1-like kinase 1 1769 Activities
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Maternal embryonic leucine zipper kinase 3491 Activities
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BR serine/threonine-protein kinase 2 1562 Activities
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BR serine/threonine-protein kinase 1 2120 Activities
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MAP/microtubule affinity-regulating kinase 4 1536 Activities
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Serine/threonine-protein kinase c-TAK1 2532 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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AMP-activated protein kinase, AMPK 12273 Activities
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Serine/threonine-protein kinase 11 1020 Activities
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Serine/threonine-protein kinase tousled-like 1 422 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 PLK1 28605 Activities
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CDK9/cyclin T1 2643 Activities
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CDK2/Cyclin A2 2260 Activities
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Glycogen synthase kinase-3 beta 11785 Activities
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Serine/threonine-protein kinase Chk2 4015 Activities
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Serine/threonine-protein kinase Chk1 6846 Activities
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Death-associated protein kinase 1 1664 Activities
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Phosphorylase kinase 51 Activities
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Myosin light chain kinase, smooth muscle 1267 Activities
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CaM kinase I alpha 1664 Activities
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CaM-kinase kinase beta 1281 Activities
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MAP kinase-activated protein kinase 5 2831 Activities
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MAP kinase-activated protein kinase 3 2212 Activities
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MAP kinase-activated protein kinase 2 4814 Activities
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MAP kinase signal-integrating kinase 2 3518 Activities
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MAP kinase-interacting serine/threonine-protein kinase MNK1 2071 Activities
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Ribosomal protein S6 kinase alpha 5 3355 Activities
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Serine/threonine-protein kinase 33 769 Activities
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Protein kinase C mu 1904 Activities
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Protein kinase C zeta 2414 Activities
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Protein kinase C gamma 2471 Activities
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Protein kinase C alpha 5923 Activities
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Protein kinase N2 1991 Activities
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Rho-associated protein kinase 2 6206 Activities
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Ribosomal protein S6 kinase 1 4456 Activities
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Serine/threonine-protein kinase Sgk1 2343 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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3-phosphoinositide dependent protein kinase-1 3758 Activities
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Ribosomal protein S6 kinase alpha 3 4284 Activities
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Ribosomal protein S6 kinase alpha 1 2796 Activities
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Mitogen-activated protein kinase 15 766 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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MAP kinase p38 beta 2785 Activities
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MAP kinase p38 alpha 12866 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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c-Jun N-terminal kinase 1 5038 Activities
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Mitogen-activated protein kinase 7 929 Activities
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MAP kinase ERK2 25055 Activities
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MAP kinase ERK1 4725 Activities
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Dual specificity mitogen-activated protein kinase kinase 6 1284 Activities
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Dual specificity mitogen-activated protein kinase kinase 2 1262 Activities
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Dual specificity mitogen-activated protein kinase kinase 1 4127 Activities
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Tubulin 5180 Activities
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MCF7 126967 Activities
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Mitogen-activated protein kinase kinase kinase 5 1965 Activities
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Nuclear receptor subfamily 2 group C member 2 42 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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Serine/threonine-protein kinase RIPK2 1546 Activities
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Serine/threonine-protein kinase OSR1 463 Activities
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Dual specificity protein kinase TTK 2978 Activities
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Serine/threonine-protein kinase 16 910 Activities
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Serine/threonine-protein kinase WNK1 297 Activities
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Serine/threonine-protein kinase ULK1 1002 Activities
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Serine/threonine-protein kinase ULK2 652 Activities
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TGF-beta receptor type I 3786 Activities
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Tyrosine-protein kinase SRC 10310 Activities
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Tyrosine-protein kinase LCK 9212 Activities
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Tyrosine-protein kinase CSK 2395 Activities
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Tyrosine-protein kinase YES 2781 Activities
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Tyrosine-protein kinase ABL 18331 Activities
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Tyrosine-protein kinase BTK 8973 Activities
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Tyrosine-protein kinase JAK2 12915 Activities
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Tyrosine-protein kinase SYK 7372 Activities
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Tyrosine-protein kinase ZAP-70 2189 Activities
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Tyrosine-protein kinase TIE-2 3348 Activities
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Tyrosine-protein kinase BRK 2605 Activities
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Ephrin type-A receptor 2 3499 Activities
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Ephrin type-A receptor 4 2022 Activities
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Ephrin type-B receptor 1 840 Activities
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Ephrin type-B receptor 2 1899 Activities
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Ephrin type-B receptor 3 1881 Activities
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Ephrin type-B receptor 4 3198 Activities
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Fibroblast growth factor receptor 1 9149 Activities
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Receptor protein-tyrosine kinase erbB-4 2748 Activities
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Insulin-like growth factor I receptor 8605 Activities
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Insulin receptor 5558 Activities
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Insulin receptor-related protein 1535 Activities
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Nerve growth factor receptor Trk-A 7922 Activities
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Discoidin domain-containing receptor 2 2199 Activities
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Vascular endothelial growth factor receptor 287 Activities
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Platelet-derived growth factor receptor alpha 5682 Activities
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Serine/threonine-protein kinase PINK1, mitochondrial 21 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: 439.91 | Molecular Weight (Monoisotopic): 439.1200 | AlogP: 5.70 | #Rotatable Bonds: 4 |
| Polar Surface Area: 72.70 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.49 | CX Basic pKa: 1.69 | CX LogP: 5.98 | CX LogD: 5.98 |
| Aromatic Rings: 5 | Heavy Atoms: 32 | QED Weighted: 0.36 | Np Likeness Score: -1.80 |
References
| 1. Cankara Pirol Ş, Çalışkan B, Durmaz I, Atalay R, Banoglu E.. (2014) Synthesis and preliminary mechanistic evaluation of 5-(p-tolyl)-1-(quinolin-2-yl)pyrazole-3-carboxylic acid amides with potent antiproliferative activity on human cancer cell lines., 87 [PMID:25247770] [10.1016/j.ejmech.2014.09.056] |
Source
Source(1):