| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
PETCM
ID: ALA5308488
Chembl Id: CHEMBL5308488
Max Phase: Preclinical
Molecular Formula: C8H8Cl3NO
Molecular Weight: 240.52
Associated Items:
Names and Identifiers
Canonical SMILES: OC(Cc1ccncc1)C(Cl)(Cl)Cl
Standard InChI: InChI=1S/C8H8Cl3NO/c9-8(10,11)7(13)5-6-1-3-12-4-2-6/h1-4,7,13H,5H2
Standard InChI Key: NGTDJJKTGRNNAU-UHFFFAOYSA-N
Alternative Forms
Associated Targets(Human)
HDAC6 Tclin Histone deacetylase 6 (20808 Activities)
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 |
|---|
Calculated Properties
| Molecular Weight: 240.52 | Molecular Weight (Monoisotopic): 238.9671 | AlogP: 2.36 | #Rotatable Bonds: 2 |
| Polar Surface Area: 33.12 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.29 | CX Basic pKa: 5.38 | CX LogP: 1.91 | CX LogD: 1.91 |
| Aromatic Rings: 1 | Heavy Atoms: 13 | QED Weighted: 0.81 | Np Likeness Score: 0.17 |
References
| 1. Bernhard Ellinger, Justus Dick, Vanessa Lage-Rupprecht, Bruce Schultz, Andrea Zaliani, Marcin Namysl, Stephan Gebel, Ole Pless, Jeanette Reinshagen, Christian Ebeling, Alexander Esser, Marc Jacobs, Carsten Claussen, and Martin Hofmann-Apitius. (2021) HDAC6 screening dataset using tau-based substrate in an enzymatic assay yields selective inhibitors and activators, [10.6019/CHEMBL4808148] |
Source
Source(1):