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ID: ALA140425
Max Phase: Preclinical
Molecular Formula: C9H5ClN2O3
Molecular Weight: 224.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1cc(Cl)c(O)c2ncccc12
Standard InChI: InChI=1S/C9H5ClN2O3/c10-6-4-7(12(14)15)5-2-1-3-11-8(5)9(6)13/h1-4,13H
Standard InChI Key: VNHOFPGOOLRCLG-UHFFFAOYSA-N
Associated Targets(Human)
KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)
HTT Tchem Huntingtin (19182 Activities)
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SMN1 Tchem Survival motor neuron protein (34246 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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MAPT Tclin Microtubule-associated protein tau (95507 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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PKM Tchem Pyruvate kinase isozymes M1/M2 (14841 Activities)
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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
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MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)
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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
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ADRB2 Tclin Beta-2 adrenergic receptor (11824 Activities)
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NFE2L2 Tchem 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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OPRD1 Tclin Delta opioid receptor (15096 Activities)
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TP53 Tchem Cellular tumor antigen p53 (48468 Activities)
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OPRK1 Tclin Kappa opioid receptor (16155 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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OPRM1 Tclin Mu opioid receptor (19785 Activities)
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CBX1 Tbio Chromobox protein homolog 1 (92434 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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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)
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HEK293 (82097 Activities)
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HSP90AA1 Tchem Heat shock protein HSP 90-alpha (4115 Activities)
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GMNN Tbio Geminin (128009 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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CGA Tbio Glycoprotein hormones alpha chain (29278 Activities)
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TARDBP Tchem TAR DNA-binding protein 43 (40113 Activities)
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SNCA Tchem Alpha-synuclein (10960 Activities)
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USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)
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APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)
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Associated Targets(non-human)
Aspergillus niger (16508 Activities)
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Aspergillus oryzae (433 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Trichoderma viride (1263 Activities)
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Trichophyton benhamiae (1686 Activities)
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Albifimbria verrucaria (26 Activities)
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Streptococcus (3973 Activities)
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Streptococcus sp. 'group A' (3417 Activities)
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Rorc Nuclear receptor ROR-gamma (89407 Activities)
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CAPN2 Calpain 2 (1172 Activities)
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TGR Thioredoxin glutathione reductase (28579 Activities)
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fba Putative fructose-1,6-bisphosphate aldolase (15559 Activities)
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ska Streptokinase A (5805 Activities)
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lacZ Beta-galactosidase (1278 Activities)
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ATP-dependent molecular chaperone HSP82 (2186 Activities)
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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)
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CNA1 Serine/threonine-protein phosphatase (383 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Luciferin 4-monooxygenase (66902 Activities)
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HSP90 (947 Activities)
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vpr 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: 224.60 | Molecular Weight (Monoisotopic): 223.9989 | AlogP: 2.50 | #Rotatable Bonds: 1 |
| Polar Surface Area: 76.26 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.51 | CX Basic pKa: 1.33 | CX LogP: 2.37 | CX LogD: 0.72 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.60 | Np Likeness Score: -1.19 |
References
| 1. Lukovits I, Lopata A.. (1980) Decomposition of pharmacological activity indices into mutually independent components using principal component analysis., 23 (4): [PMID:7381845] [10.1021/jm00178a018] |
| 2. PubChem BioAssay data set, |
Source
Source(2):