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ID: ALA1352555
Max Phase: Preclinical
Molecular Formula: C15H12OS
Molecular Weight: 240.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(/C=C/Sc1ccccc1)c1ccccc1
Standard InChI: InChI=1S/C15H12OS/c16-15(13-7-3-1-4-8-13)11-12-17-14-9-5-2-6-10-14/h1-12H/b12-11+
Standard InChI Key: YHNYIPDEVMPDFI-VAWYXSNFSA-N
Associated Targets(Human)
Prelamin-A/C 36751 Activities
Nuclear factor NF-kappa-B complex 2307 Activities
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Huntingtin 19182 Activities
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microRNA 21 64692 Activities
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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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15-hydroxyprostaglandin dehydrogenase [NAD+] 24926 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
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Cellular tumor antigen p53 48468 Activities
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1-acylglycerol-3-phosphate O-acyltransferase ABHD5/Perilipin-5 45 Activities
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Perilipin-1/ABHD5 45 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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Chromobox protein homolog 1 92434 Activities
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DNA polymerase iota 116820 Activities
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HepG2 196354 Activities
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DNA polymerase eta 21678 Activities
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Regulator of G-protein signaling 4 13867 Activities
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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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Geminin 128009 Activities
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DNA dC->dU-editing enzyme APOBEC-3G 12481 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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Glycoprotein hormones alpha chain 29278 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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TAR DNA-binding protein 43 40113 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Parathyroid hormone receptor 47172 Activities
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Muscleblind-like protein 1 34431 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Associated Targets(non-human)
Pyruvate kinase 6726 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Thioredoxin glutathione reductase 28579 Activities
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Nonstructural protein 1 33327 Activities
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Ferritin light chain 43324 Activities
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Heat shock factor protein 1 5445 Activities
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Plasmodium falciparum 966862 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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Vero 26788 Activities
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Luciferin 4-monooxygenase 66902 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 |
|---|
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: 240.33 | Molecular Weight (Monoisotopic): 240.0609 | AlogP: 4.18 | #Rotatable Bonds: 4 |
| Polar Surface Area: 17.07 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.90 | CX LogD: 3.90 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.45 | Np Likeness Score: -0.41 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):