| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4871154
Max Phase: Preclinical
Molecular Formula: C10H7BrN4
Molecular Weight: 263.10
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Brc1cnn(-c2nc3ccccc3[nH]2)c1
Standard InChI: InChI=1S/C10H7BrN4/c11-7-5-12-15(6-7)10-13-8-3-1-2-4-9(8)14-10/h1-6H,(H,13,14)
Standard InChI Key: FBOWEJCIXZVBMK-UHFFFAOYSA-N
Associated Targets(Human)
KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 263.10 | Molecular Weight (Monoisotopic): 261.9854 | AlogP: 2.51 | #Rotatable Bonds: 1 |
| Polar Surface Area: 46.50 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.92 | CX Basic pKa: 4.29 | CX LogP: 2.80 | CX LogD: 2.80 |
| Aromatic Rings: 3 | Heavy Atoms: 15 | QED Weighted: 0.73 | Np Likeness Score: -2.03 |
References
| 1. Carter DM, Specker E, Małecki PH, Przygodda J, Dudaniec K, Weiss MS, Heinemann U, Nazaré M, Gohlke U.. (2021) Enhanced Properties of a Benzimidazole Benzylpyrazole Lysine Demethylase Inhibitor: Mechanism-of-Action, Binding Site Analysis, and Activity in Cellular Models of Prostate Cancer., 64 (19.0): [PMID:34555281] [10.1021/acs.jmedchem.1c00693] |
Source
Source(1):