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ID: ALA455399
Max Phase: Preclinical
Molecular Formula: C15H9N3S
Molecular Weight: 263.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#C/C(=C\c1ccccn1)c1nc2ccccc2s1
Standard InChI: InChI=1S/C15H9N3S/c16-10-11(9-12-5-3-4-8-17-12)15-18-13-6-1-2-7-14(13)19-15/h1-9H/b11-9+
Standard InChI Key: GJGQVPXHUUNRPB-PKNBQFBNSA-N
Associated Targets(Human)
RT-4 268 Activities
RT-112 346 Activities
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5637 630 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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KYSE-510 286 Activities
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YAPC 161 Activities
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DAN-G 242 Activities
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SISO 82 Activities
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MCF7 126967 Activities
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A-427 643 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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Prelamin-A/C 36751 Activities
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MCOLN3 protein 319 Activities
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Histone-lysine N-methyltransferase MLL 17327 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Ras-related protein Rab-9A 22488 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Microtubule-associated protein tau 95507 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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|---|
Tumor susceptibility gene 101 protein 2874 Activities
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Cellular tumor antigen p53 48468 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Vitamin D receptor 26531 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Importin subunit beta-1/Snurportin-1 25097 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 21853 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Mothers against decapentaplegic homolog 3 68039 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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DNA dC->dU-editing enzyme APOBEC-3F 14861 Activities
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Geminin 128009 Activities
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DNA dC->dU-editing enzyme APOBEC-3G 12481 Activities
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Ataxin-2 54410 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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Transcriptional regulator ERG 5589 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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TAR DNA-binding protein 43 40113 Activities
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Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
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Rap guanine nucleotide exchange factor 4 11476 Activities
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Rap guanine nucleotide exchange factor 3 15528 Activities
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Associated Targets(non-human)
Nuclear receptor ROR-gamma 89407 Activities
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Thioredoxin glutathione reductase 28579 Activities
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Ion channel NompC 277 Activities
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Plasmodium falciparum 966862 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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Luciferin 4-monooxygenase 66902 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 263.32 | Molecular Weight (Monoisotopic): 263.0517 | AlogP: 3.76 | #Rotatable Bonds: 2 |
| Polar Surface Area: 49.57 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.12 | CX LogP: 3.56 | CX LogD: 3.56 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.66 | Np Likeness Score: -2.18 |
References
| 1. Saczewski F, Stencel A, Bieńczak AM, Langowska KA, Michaelis M, Werel W, Hałasa R, Reszka P, Bednarski PJ.. (2008) Structure-activity relationships of novel heteroaryl-acrylonitriles as cytotoxic and antibacterial agents., 43 (9): [PMID:18187237] [10.1016/j.ejmech.2007.11.017] |
| 2. PubChem BioAssay data set, |
Source
Source(2):