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ID: ALA1939691
Max Phase: Preclinical
Molecular Formula: C18H16O3
Molecular Weight: 280.32
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): NSC-98938
Synonyms from Alternative Forms(1):
Canonical SMILES: COc1ccccc1/C=C/C(=O)/C=C/c1ccccc1O
Standard InChI: InChI=1S/C18H16O3/c1-21-18-9-5-3-7-15(18)11-13-16(19)12-10-14-6-2-4-8-17(14)20/h2-13,20H,1H3/b12-10+,13-11+
Standard InChI Key: RNDFIDUOVAGOQF-DCIPZJNNSA-N
Associated Targets(Human)
KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)
microRNA 21 (64692 Activities)
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RAB9A Tbio Ras-related protein Rab-9A (22488 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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MAPT Tclin Microtubule-associated protein tau (95507 Activities)
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NPC1 Tchem Niemann-Pick C1 protein (18985 Activities)
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MAPK1 Tchem MAP kinase ERK2 (25055 Activities)
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ATM Tchem Serine-protein kinase ATM (4198 Activities)
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NPSR1 Tchem Neuropeptide S receptor (15785 Activities)
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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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KPNB1 Tbio Importin subunit beta-1/Snurportin-1 (25097 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)
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HEK293 (82097 Activities)
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APOBEC3F Tbio DNA dC->dU-editing enzyme APOBEC-3F (14861 Activities)
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GMNN Tbio Geminin (128009 Activities)
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APOBEC3G Tchem DNA dC->dU-editing enzyme APOBEC-3G (12481 Activities)
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ATXN2 Tbio Ataxin-2 (54410 Activities)
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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
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PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)
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NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)
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TARDBP Tchem TAR DNA-binding protein 43 (40113 Activities)
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Associated Targets(non-human)
Rorc Nuclear receptor ROR-gamma (89407 Activities)
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TGR Thioredoxin glutathione reductase (28579 Activities)
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NS1 Nonstructural protein 1 (33327 Activities)
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Plasmodium falciparum (966862 Activities)
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Luciferin 4-monooxygenase (66902 Activities)
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rmlD dTDP-4-dehydrorhamnose reductase (49 Activities)
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Staphylococcus aureus (210822 Activities)
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Klebsiella pneumoniae (43867 Activities)
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Acinetobacter baumannii (41033 Activities)
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Candida albicans (78123 Activities)
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Cryptococcus neoformans (21258 Activities)
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Pseudomonas aeruginosa (123386 Activities)
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Escherichia coli (133304 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: 280.32 | Molecular Weight (Monoisotopic): 280.1099 | AlogP: 3.70 | #Rotatable Bonds: 5 |
| Polar Surface Area: 46.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.86 | CX Basic pKa: | CX LogP: 4.36 | CX LogD: 4.35 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.85 | Np Likeness Score: 0.27 |
References
| 1. PubChem BioAssay data set, |
| 2. Wang Y, Hess TN, Jones V, Zhou JZ, McNeil MR, Andrew McCammon J.. (2011) Novel inhibitors of Mycobacterium tuberculosis dTDP-6-deoxy-L-lyxo-4-hexulose reductase (RmlD) identified by virtual screening., 21 (23): [PMID:22014548] [10.1016/j.bmcl.2011.09.094] |
| 3. Johannes Zuegg, Alysha Elliott, Maite Amado, Emma Cowie, Ali Hinton, Geraldine Kaeslin, Angela Kavanagh, Anne Kunert, Gabriell Lowe, Soumya Ramu, Janet Reid, Robin Trauer, Mathilde Desselle, Ruth Neale, Karl Hansford, Mark Blascovich, Matthew Cooper. CO-ADD screening of NIH NCI Diversity Set V, [10.6019/CHEMBL4296182] |
Source
Source(3):