Compound Detail
CHEMBL228954
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CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c2c3ccccc3[nH]c(=O)c21.[Na+]
Basic Information
| ChEMBL ID | CHEMBL228954 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NQBOMMOGRBCEBZ-STYNFMPRSA-M |
| Parent Compound | CHEMBL1206153 |
| Active Moiety | CHEMBL1206153 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
480.5
MW (Da)
4.39
ALogP
5
HBA
4
HBD
115.5
PSA (Ų)
0.28
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatocyte CHEMBL613362 | IC50 | 8.06 | 8.06 | 8.8 | 1 |
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase CHEMBL402 | IC50 | 7.93 | 7.93 | 11.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatocyte | IC50 | = | 8.8 | nM | 8.06 | Inhibition of cholesterol synthesis in rat hepatocytes | 17574411 |
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase | IC50 | = | 11.7 | nM | 7.93 | Inhibition of HMGCoA reductase | 17574411 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17574411 | 10.1016/j.bmcl.2007.05.097 | 3-hydroxy-3-methylglutaryl-coenzyme A reductase | 1 |
| 17574411 | 10.1016/j.bmcl.2007.05.097 | Hepatocyte | 1 |
Data from ChEMBL 36 via Core Engine