| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5277258
Max Phase: Preclinical
Molecular Formula: C17H18ClN7O2
Molecular Weight: 387.83
Associated Items:
Representations
Canonical SMILES: CC(C)c1c(-c2cnn(CCNC(=O)CCl)c2)[nH]c2c(C#N)cnn2c1=O
Standard InChI: InChI=1S/C17H18ClN7O2/c1-10(2)14-15(23-16-11(6-19)7-22-25(16)17(14)27)12-8-21-24(9-12)4-3-20-13(26)5-18/h7-10,23H,3-5H2,1-2H3,(H,20,26)
Standard InChI Key: TUVMHEGGYLIJHD-UHFFFAOYSA-N
Associated Targets(Human)
Lysine-specific demethylase 5B 814 Activities
Lysine-specific demethylase 5A 893 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Lysine-specific demethylase 5C 224 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Caco-2 12174 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 387.83 | Molecular Weight (Monoisotopic): 387.1211 | AlogP: 1.24 | #Rotatable Bonds: 6 |
| Polar Surface Area: 120.87 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.41 | CX Basic pKa: 1.98 | CX LogP: 0.37 | CX LogD: 0.37 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.62 | Np Likeness Score: -1.65 |
References
| 1. Fu YD, Huang MJ, Guo JW, You YZ, Liu HM, Huang LH, Yu B.. (2020) Targeting histone demethylase KDM5B for cancer treatment., 208 [PMID:32883639] [10.1016/j.ejmech.2020.112760] |
| 2. 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(1):