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ID: ALA1325440
Max Phase: Preclinical
Molecular Formula: C16H10O5
Molecular Weight: 282.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(/C=C2/C(=O)c3ccc(C(=O)O)cc3C2=O)o1
Standard InChI: InChI=1S/C16H10O5/c1-8-2-4-10(21-8)7-13-14(17)11-5-3-9(16(19)20)6-12(11)15(13)18/h2-7H,1H3,(H,19,20)/b13-7-
Standard InChI Key: HFBPGPCQLGTIFM-QPEQYQDCSA-N
Associated Targets(Human)
Heat shock protein HSP 90-alpha 4115 Activities
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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ATP-dependent DNA helicase Q1 5575 Activities
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Histone-lysine N-methyltransferase MLL 17327 Activities
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DNA-(apurinic or apyrimidinic site) lyase 38016 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Microtubule-associated protein tau 95507 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Lethal(3)malignant brain tumor-like protein 1 14536 Activities
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Lysosomal alpha-glucosidase 35701 Activities
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DNA polymerase beta 23632 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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Runt-related transcription factor 1/Core-binding factor subunit beta 7867 Activities
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Vitamin D receptor 26531 Activities
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Importin subunit beta-1/Snurportin-1 25097 Activities
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Chromobox protein homolog 1 92434 Activities
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GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 21853 Activities
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Regulator of G-protein signaling 4 13867 Activities
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Flap endonuclease 1 12055 Activities
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DNA polymerase iota 116820 Activities
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DNA polymerase eta 21678 Activities
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DNA polymerase kappa 8653 Activities
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HEK293 82097 Activities
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Rac GTPase-activating protein 1 2057 Activities
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Glutaminase kidney isoform, mitochondrial 16997 Activities
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Werner syndrome ATP-dependent helicase 8824 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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Glycoprotein hormones alpha chain 29278 Activities
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Transcriptional regulator ERG 5589 Activities
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Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
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Tyrosyl-DNA phosphodiesterase 2 864 Activities
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Phospholipase C-gamma-1 184 Activities
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Muscleblind-like protein 1 34431 Activities
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Phospholipase C-beta-3 157 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Associated Targets(non-human)
Bifunctional protein glmU 125 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Zinc finger protein mex-5 1676 Activities
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Thioredoxin glutathione reductase 28579 Activities
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4'-phosphopantetheinyl transferase ffp 24982 Activities
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Putative fructose-1,6-bisphosphate aldolase 15559 Activities
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Cytoplasmic zinc-finger protein 1690 Activities
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Plasmodium falciparum 966862 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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Dengue virus type 2 NS3 protein 2214 Activities
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Luciferin 4-monooxygenase 66902 Activities
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Phosphoglycerate kinase, glycosomal 2184 Activities
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Putative uncharacterized protein 6616 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: 282.25 | Molecular Weight (Monoisotopic): 282.0528 | AlogP: 2.75 | #Rotatable Bonds: 2 |
| Polar Surface Area: 84.58 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.59 | CX Basic pKa: | CX LogP: 2.18 | CX LogD: -1.17 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.68 | Np Likeness Score: -0.46 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):