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ID: ALA3786952
Max Phase: Preclinical
Molecular Formula: C17H14ClN3O3
Molecular Weight: 343.77
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(Cl)ccc1COc1ccnn1-c1cc(C(=O)O)ccn1
Standard InChI: InChI=1S/C17H14ClN3O3/c1-11-8-14(18)3-2-13(11)10-24-16-5-7-20-21(16)15-9-12(17(22)23)4-6-19-15/h2-9H,10H2,1H3,(H,22,23)
Standard InChI Key: PSOBPHXKKHPWMU-UHFFFAOYSA-N
Associated Targets(Human)
KDM5A Tchem Lysine-specific demethylase 5A (893 Activities)
KDM5B Tchem Lysine-specific demethylase 5B (814 Activities)
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KDM4C Tchem Lysine-specific demethylase 4C (1129 Activities)
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KDM2B Tchem Lysine-specific demethylase 2B (347 Activities)
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KDM5A Tchem Lysine-specific demethylase 5A/5B (101 Activities)
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KDM1A Tchem Lysine-specific histone demethylase 1 (3916 Activities)
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KDM2A Tchem Lysine-specific demethylase 2A (198 Activities)
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KDM3A Tchem Lysine-specific demethylase 3A (116 Activities)
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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
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KDM4B Tchem Lysine-specific demethylase 4B (165 Activities)
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KDM4D Tchem Lysine-specific demethylase 4D (224 Activities)
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KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)
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KDM6B Tchem Lysine-specific demethylase 6B (280 Activities)
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KCNH2 Tclin HERG (29587 Activities)
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ABCB1 Tchem P-glycoprotein 1 (14716 Activities)
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A549 (127892 Activities)
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Associated Targets(non-human)
Mus musculus (284745 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 |
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Properties
| Molecular Weight: 343.77 | Molecular Weight (Monoisotopic): 343.0724 | AlogP: 3.51 | #Rotatable Bonds: 5 |
| Polar Surface Area: 77.24 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.59 | CX Basic pKa: 1.40 | CX LogP: 3.87 | CX LogD: 0.52 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.77 | Np Likeness Score: -1.47 |
References
| 1. McAllister TE, England KS, Hopkinson RJ, Brennan PE, Kawamura A, Schofield CJ.. (2016) Recent Progress in Histone Demethylase Inhibitors., 59 (4): [PMID:26710088] [10.1021/acs.jmedchem.5b01758] |
| 2. Nie Z, Shi L, Lai C, O'Connell SM, Xu J, Stansfield RK, Hosfield DJ, Veal JM, Stafford JA.. (2018) Structure-based design and discovery of potent and selective KDM5 inhibitors., 28 (9): [PMID:29627262] [10.1016/j.bmcl.2018.03.083] |
| 3. (2016) Histone demethylase inhibitors, |
| 4. Tang K, Jiao LM, Qi YR, Wang TC, Li YL, Xu JL, Wang ZW, Yu B, Liu HM, Zhao W.. (2022) Discovery of Novel Pyrazole-Based KDM5B Inhibitor TK-129 and Its Protective Effects on Myocardial Remodeling and Fibrosis., 65 (19.0): [PMID:36112701] [10.1021/acs.jmedchem.2c00797] |
| 5. Yang GJ, Wu J, Miao L, Zhu MH, Zhou QJ, Lu XJ, Lu JF, Leung CH, Ma DL, Chen J.. (2021) Pharmacological inhibition of KDM5A for cancer treatment., 226 [PMID:34555614] [10.1016/j.ejmech.2021.113855] |
Source
Source(2):