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ID: ALA1714002
Max Phase: Preclinical
Molecular Formula: C10H6BrNO3
Molecular Weight: 268.07
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC1=C(Br)C(=O)c2ncccc2C1=O
Standard InChI: InChI=1S/C10H6BrNO3/c1-15-10-6(11)9(14)7-5(8(10)13)3-2-4-12-7/h2-4H,1H3
Standard InChI Key: VFJSDBUJXJBRRA-UHFFFAOYSA-N
Associated Targets(Human)
KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
CCR6 Tchem C-C chemokine receptor type 6 (388 Activities)
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NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
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HKDC1 Tbio Putative hexokinase HKDC1 (676 Activities)
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ATG4B Tchem Cysteine protease ATG4B (985 Activities)
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VDR Tclin Vitamin D receptor (26531 Activities)
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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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FEN1 Tchem Flap endonuclease 1 (12055 Activities)
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POLH Tchem DNA polymerase eta (21678 Activities)
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HepG2 (196354 Activities)
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RGS4 Tchem Regulator of G-protein signaling 4 (13867 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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PLA2G1B Tchem Phospholipase A2 group 1B (720 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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GLS Tchem Glutaminase kidney isoform, mitochondrial (16997 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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WRN Tbio Werner syndrome ATP-dependent helicase (8824 Activities)
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CGA Tbio Glycoprotein hormones alpha chain (29278 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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SNCA Tchem Alpha-synuclein (10960 Activities)
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U2OS (164939 Activities)
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PADI4 Tchem Protein-arginine deiminase type-4 (309 Activities)
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PADI3 Tchem Protein-arginine deiminase type-3 (118 Activities)
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PADI2 Tchem Protein-arginine deiminase type-2 (138 Activities)
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PADI1 Tchem Protein-arginine deiminase type-1 (130 Activities)
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RAPGEF4 Tchem Rap guanine nucleotide exchange factor 4 (11476 Activities)
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USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)
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PTH1R Tclin Parathyroid hormone receptor (47172 Activities)
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PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)
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RAPGEF3 Tchem Rap guanine nucleotide exchange factor 3 (15528 Activities)
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HEK-293T (167025 Activities)
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MT4 (17854 Activities)
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CEM-SS (2428 Activities)
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Associated Targets(non-human)
lacZ Beta-galactosidase (1278 Activities)
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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)
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Dengue virus type 2 NS3 protein (2214 Activities)
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Phosphoglycerate kinase, glycosomal (2184 Activities)
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vpr Aberrant vpr protein (14595 Activities)
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NIH3T3 (5395 Activities)
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Matrix protein P17 (35 Activities)
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gag Human immunodeficiency virus type 1 Gag protein (11 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: 268.07 | Molecular Weight (Monoisotopic): 266.9531 | AlogP: 1.71 | #Rotatable Bonds: 1 |
| Polar Surface Area: 56.26 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.25 | CX LogP: 0.81 | CX LogD: 0.81 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.78 | Np Likeness Score: 0.61 |
References
| 1. PubChem BioAssay data set, |
| 2. Dreyton CJ, Anderson ED, Subramanian V, Boger DL, Thompson PR.. (2014) Insights into the mechanism of streptonigrin-induced protein arginine deiminase inactivation., 22 (4): [PMID:24440480] [10.1016/j.bmc.2013.12.064] |
| 3. Alfadhli A, Mack A, Harper L, Berk S, Ritchie C, Barklis E.. (2016) Analysis of quinolinequinone reactivity, cytotoxicity, and anti-HIV-1 properties., 24 (21): [PMID:27663546] [10.1016/j.bmc.2016.09.028] |
Source
Source(2):