Compound Detail
CHEMBL358245
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COCCOCc1sc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c1-c1ccc(F)cc1.[Na+]
Basic Information
| ChEMBL ID | CHEMBL358245 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NDECWSWHMOSAJO-SEJJVXMHSA-M |
| Parent Compound | CHEMBL1207195 |
| Active Moiety | CHEMBL1207195 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
466.6
MW (Da)
4.44
ALogP
6
HBA
3
HBD
96.2
PSA (Ų)
0.38
QED
0
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.69
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase CHEMBL3247 | IC50 | 6.69 | 6.69 | 206.0 | 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 | = | 206.0 | nM | 6.69 | Tested in vitro for the HMG-CoA reductase inhibitory activity in a microsomal pr... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(97)00065-6 | 3-hydroxy-3-methylglutaryl-coenzyme A reductase | 2 |
Data from ChEMBL 36 via Core Engine