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ID: ALA1093246
Max Phase: Preclinical
Molecular Formula: C13H11NO3
Molecular Weight: 229.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1ccc(/N=C/c2ccc(O)c(O)c2)cc1
Standard InChI: InChI=1S/C13H11NO3/c15-11-4-2-10(3-5-11)14-8-9-1-6-12(16)13(17)7-9/h1-8,15-17H/b14-8+
Standard InChI Key: BPPUBTDIFQTARU-RIYZIHGNSA-N
Associated Targets(Human)
HepG2 196354 Activities
Prelamin-A/C 36751 Activities
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Endoplasmic reticulum-associated amyloid beta-peptide-binding protein 20669 Activities
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Heat shock protein HSP90 3606 Activities
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Lysine-specific demethylase 4D-like 40243 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Survival motor neuron protein 34246 Activities
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|---|
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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Aldehyde dehydrogenase 1A1 77053 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Arachidonate 15-lipoxygenase 7108 Activities
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|---|
MAP kinase ERK2 25055 Activities
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|---|
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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|---|
Lethal(3)malignant brain tumor-like protein 1 14536 Activities
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|---|
15-hydroxyprostaglandin dehydrogenase [NAD+] 24926 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Cellular tumor antigen p53 48468 Activities
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|---|
Bloom syndrome protein 4248 Activities
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|---|
DNA polymerase beta 23632 Activities
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|---|
Beta-glucocerebrosidase 14647 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Beta-2 adrenergic receptor 11824 Activities
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|---|
Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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|---|
Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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|---|
Vitamin D receptor 26531 Activities
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|---|
Chromobox protein homolog 1 92434 Activities
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|---|
DNA polymerase iota 116820 Activities
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Flap endonuclease 1 12055 Activities
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DNA polymerase eta 21678 Activities
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|---|
DNA polymerase kappa 8653 Activities
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|---|
Mothers against decapentaplegic homolog 3 68039 Activities
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|---|
HEK293 82097 Activities
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|---|
Geminin 128009 Activities
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|---|
Glutaminase kidney isoform, mitochondrial 16997 Activities
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|---|
DNA dC->dU-editing enzyme APOBEC-3G 12481 Activities
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|---|
Ataxin-2 54410 Activities
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|---|
Glucagon-like peptide 1 receptor 111429 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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T47D 39041 Activities
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MDA-MB-231 73002 Activities
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MCF-10A 2462 Activities
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S-100 protein beta chain 30 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Rap guanine nucleotide exchange factor 4 11476 Activities
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Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
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|---|
Muscleblind-like protein 1 34431 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Rap guanine nucleotide exchange factor 3 15528 Activities
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Associated Targets(non-human)
Cruzipain 33337 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Thioredoxin glutathione reductase 28579 Activities
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|---|
4'-phosphopantetheinyl transferase ffp 24982 Activities
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Inositol monophosphatase 1 16203 Activities
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Putative fructose-1,6-bisphosphate aldolase 15559 Activities
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Anthrax lethal factor 7585 Activities
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Large T antigen 1457 Activities
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|---|
Replicative DNA helicase 4206 Activities
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|---|
Protein RecA 2211 Activities
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|---|
Plasmodium falciparum 966862 Activities
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|---|
Luciferin 4-monooxygenase 66902 Activities
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Putative uncharacterized protein 6616 Activities
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Human immunodeficiency virus type 1 Tat protein 1183 Activities
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Tyrosinase 3884 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: 229.24 | Molecular Weight (Monoisotopic): 229.0739 | AlogP: 2.55 | #Rotatable Bonds: 2 |
| Polar Surface Area: 73.05 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.94 | CX Basic pKa: 2.90 | CX LogP: 2.94 | CX LogD: 2.82 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.55 | Np Likeness Score: -0.05 |
References
| 1. Cheng LX, Tang JJ, Luo H, Jin XL, Dai F, Yang J, Qian YP, Li XZ, Zhou B.. (2010) Antioxidant and antiproliferative activities of hydroxyl-substituted Schiff bases., 20 (8): [PMID:20346660] [10.1016/j.bmcl.2010.03.039] |
| 2. PubChem BioAssay data set, |
| 3. Siddiqui A, Dandawate P, Rub R, Padhye S, Aphale S, Moghe A, Jagyasi A, Venkateswara Swamy K, Singh B, Chatterjee A, Ronghe A, Bhat HK.. (2013) Novel Aza-resveratrol analogs: synthesis, characterization and anticancer activity against breast cancer cell lines., 23 (3): [PMID:23273518] [10.1016/j.bmcl.2012.12.002] |
| 4. Yoshimura C, Miyafusa T, Tsumoto K.. (2013) Identification of small-molecule inhibitors of the human S100B-p53 interaction and evaluation of their activity in human melanoma cells., 21 (5): [PMID:23375094] [10.1016/j.bmc.2012.12.042] |
| 5. Pillaiyar T, Namasivayam V, Manickam M, Jung SH.. (2018) Inhibitors of Melanogenesis: An Updated Review., 61 (17): [PMID:29763564] [10.1021/acs.jmedchem.7b00967] |
Source
Source(2):