Compound Detail
CHEMBL431659
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CNc1cccc(-c2nc(C(C)C)n(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c2-c2ccc(F)cc2)c1.[Na+]
Basic Information
| ChEMBL ID | CHEMBL431659 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NVCCLELSMCBHCD-OKULQAPRSA-M |
| Parent Compound | CHEMBL1161647 |
| Active Moiety | CHEMBL1161647 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
467.5
MW (Da)
4.58
ALogP
6
HBA
4
HBD
107.6
PSA (Ų)
0.35
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase CHEMBL3247 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase | IC50 | = | 3.0 | nM | 8.52 | Inhibitory activity against washed rat liver microsomal HMG-CoA reductase (HMGR) | 8246233 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8246233 | 10.1021/jm00075a020 | 3-hydroxy-3-methylglutaryl-coenzyme A reductase | 1 |
| 8246233 | 10.1021/jm00075a020 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine