Compound Detail
CHEMBL122219
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CCOC(=O)c1c(-c2ccccc2)c(C(C)C)n(CC[C@@H]2C[C@@H](O)CC(=O)O2)c1-c1ccc(F)cc1
Basic Information
| ChEMBL ID | CHEMBL122219 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NKFMECVAIOCUQQ-DHIUTWEWSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
493.6
MW (Da)
5.72
ALogP
6
HBA
1
HBD
77.8
PSA (Ų)
0.41
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase CHEMBL3247 | IC50 | 7.3 | 7.3 | 50.0 | 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 | = | 50.0 | nM | 7.3 | Inhibition of HMG-CoA reductase activity in partially purified rat liver | 1992137 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1992137 | 10.1021/jm00105a056 | 3-hydroxy-3-methylglutaryl-coenzyme A reductase | 2 |
Data from ChEMBL 36 via Core Engine