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ID: ALA1559156
Max Phase: Preclinical
Molecular Formula: C13H7BrO
Molecular Weight: 259.10
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1C(Br)=Cc2cccc3cccc1c23
Standard InChI: InChI=1S/C13H7BrO/c14-11-7-9-5-1-3-8-4-2-6-10(12(8)9)13(11)15/h1-7H
Standard InChI Key: ZGECPZHXUNAVFE-UHFFFAOYSA-N
Associated Targets(Human)
MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)
KMT2A Tchem Histone-lysine N-methyltransferase MLL (17327 Activities)
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MAPT Tclin Microtubule-associated protein tau (95507 Activities)
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MAPK1 Tchem MAP kinase ERK2 (25055 Activities)
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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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KPNB1 Tbio Importin subunit beta-1/Snurportin-1 (25097 Activities)
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RAN Tchem GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 (21853 Activities)
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FEN1 Tchem Flap endonuclease 1 (12055 Activities)
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POLI Tchem DNA polymerase iota (116820 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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TARDBP Tchem TAR DNA-binding protein 43 (40113 Activities)
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PTH1R Tclin Parathyroid hormone receptor (47172 Activities)
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MBNL1 Tbio Muscleblind-like protein 1 (34431 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
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Associated Targets(non-human)
FTL Ferritin light chain (43324 Activities)
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dnaB Replicative DNA helicase (4206 Activities)
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Plasmodium falciparum (966862 Activities)
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recA Protein RecA (2211 Activities)
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SKN7 Transcription factor SKN7 (365 Activities)
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Pseudocercospora fijiensis (23 Activities)
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Escherichia coli (133304 Activities)
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Klebsiella pneumoniae (43867 Activities)
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Pseudomonas aeruginosa (123386 Activities)
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Cryptococcus neoformans (21258 Activities)
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Staphylococcus aureus (210822 Activities)
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Acinetobacter baumannii (41033 Activities)
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Candida albicans (78123 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: 259.10 | Molecular Weight (Monoisotopic): 257.9680 | AlogP: 3.77 | #Rotatable Bonds: 0 |
| Polar Surface Area: 17.07 | Molecular Species: | HBA: 1 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.46 | CX LogD: 3.46 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.70 | Np Likeness Score: 0.45 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
| 3. Hidalgo W, Duque L, Saez J, Arango R, Gil J, Rojano B, Schneider B, Otálvaro F.. (2009) Structure-activity relationship in the interaction of substituted perinaphthenones with Mycosphaerella fijiensis., 57 (16): [PMID:19630386] [10.1021/jf901052e] |
| 4. 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):