Compound Detail
CHEMBL323344
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CCC(C)(C)OC(=O)C(c1cc(C)cc(C)c1OCC(O)C[C@@H](O)CC(=O)[O-])C1CCCCC1.[Na+]
Basic Information
| ChEMBL ID | CHEMBL323344 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WSBXQBZKJSOTQK-GWSRXMIWSA-M |
| Parent Compound | CHEMBL1206901 |
| Active Moiety | CHEMBL1206901 |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
478.6
MW (Da)
4.66
ALogP
6
HBA
3
HBD
113.3
PSA (Ų)
0.37
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase CHEMBL3247 | IC50 | 7.22 | 6.76 | 60.0 | 2 |
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase CHEMBL402 | IC50 | 5.77 | 5.345 | 1700.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase | IC50 | = | 60.0 | nM | 7.22 | In vitro inhibition of HMG-CoA reductase in solubilized rat liver. | 1656041 |
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase | IC50 | = | 500.0 | nM | 6.3 | In vitro inhibition of HMG-CoA reductase in solubilized rat liver. | 1656041 |
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase | IC50 | = | 1700.0 | nM | 5.77 | Inhibition of the incorporation of sodium [14C]acetate into cholesterol in HEP G... | 1656041 |
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase | IC50 | = | 12000.0 | nM | 4.92 | Inhibition of the incorporation of sodium [14C]acetate into cholesterol in HEP G... | 1656041 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1656041 | 10.1021/jm00114a004 | 3-hydroxy-3-methylglutaryl-coenzyme A reductase | 8 |
Data from ChEMBL 36 via Core Engine