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ID: ALA1311879
Max Phase: Preclinical
Molecular Formula: C15H11N3O
Molecular Weight: 249.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1c(N=Nc2ccccn2)ccc2ccccc12
Standard InChI: InChI=1S/C15H11N3O/c19-15-12-6-2-1-5-11(12)8-9-13(15)17-18-14-7-3-4-10-16-14/h1-10,19H
Standard InChI Key: DKWJRBBUVAQOAC-UHFFFAOYSA-N
Associated Targets(Human)
Prelamin-A/C 36751 Activities
Lysine-specific demethylase 4D-like 40243 Activities
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Huntingtin 19182 Activities
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Histone-lysine N-methyltransferase MLL 17327 Activities
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Survival motor neuron protein 34246 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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BJ 6930 Activities
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Microtubule-associated protein tau 95507 Activities
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Pyruvate kinase isozymes M1/M2 14841 Activities
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Lethal(3)malignant brain tumor-like protein 1 14536 Activities
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Neuropeptide S receptor 15785 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Kappa opioid receptor 16155 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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Arachidonate 15-lipoxygenase, type II 7244 Activities
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Vitamin D receptor 26531 Activities
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Chromobox protein homolog 1 92434 Activities
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Flap endonuclease 1 12055 Activities
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DNA polymerase iota 116820 Activities
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HepG2 196354 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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HEK293 82097 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Geminin 128009 Activities
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Glutaminase kidney isoform, mitochondrial 16997 Activities
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Ataxin-2 54410 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Werner syndrome ATP-dependent helicase 8824 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Alpha-synuclein 10960 Activities
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Parathyroid hormone receptor 47172 Activities
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Muscleblind-like protein 1 34431 Activities
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Associated Targets(non-human)
Streptococcus 3973 Activities
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Ephrin type-A receptor 4 273 Activities
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Streptococcus sp. 'group A' 3417 Activities
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Pyruvate kinase 6726 Activities
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Luciferase 1637 Activities
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Nonstructural protein 1 33327 Activities
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Ferritin light chain 43324 Activities
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Inositol monophosphatase 1 16203 Activities
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Streptokinase A 5805 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Beta-galactosidase 1278 Activities
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Heat shock factor protein 1 5445 Activities
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Exodeoxyribonuclease V 225 Activities
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Plasmodium falciparum 966862 Activities
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INS1 2867 Activities
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Luciferin 4-monooxygenase 66902 Activities
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Phosphoglycerate kinase, glycosomal 2184 Activities
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Putative uncharacterized protein 6616 Activities
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Aberrant vpr protein 14595 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 |
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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: 249.27 | Molecular Weight (Monoisotopic): 249.0902 | AlogP: 4.36 | #Rotatable Bonds: 2 |
| Polar Surface Area: 57.84 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.62 | CX Basic pKa: | CX LogP: 4.44 | CX LogD: 4.44 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.69 | Np Likeness Score: -0.58 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):