Compound Detail
CHEMBL399315
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COc1cccc(CNC(=O)c2c(-c3ccccc3)c(-c3ccc(F)cc3)c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])n2C(C)C)c1.[Na+]
Basic Information
| ChEMBL ID | CHEMBL399315 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XKRQTINUKMXJMW-LTRMXRMOSA-M |
| Parent Compound | CHEMBL1207361 |
| Active Moiety | CHEMBL1207361 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
602.7
MW (Da)
6.00
ALogP
6
HBA
4
HBD
121.0
PSA (Ų)
0.14
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 10.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatocyte CHEMBL613362 | IC50 | 10.0 | 10.0 | 0.1 | 1 |
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase CHEMBL402 | IC50 | 8.74 | 8.74 | 1.8 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatocyte | IC50 | = | 0.1 | nM | 10.0 | Inhibition of cholesterol synthesis in rat hepatocyte | 17574412 |
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase | IC50 | = | 1.8 | nM | 8.74 | Inhibition of HMG-CoA reductase | 17574412 |
| Unchecked | IC50 | = | 130.0 | nM | 6.89 | Inhibition of cholesterol synthesis in rat myocyte | 17574412 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17574412 | 10.1016/j.bmcl.2007.05.096 | 3-hydroxy-3-methylglutaryl-coenzyme A reductase | 1 |
| 17574412 | 10.1016/j.bmcl.2007.05.096 | Hepatocyte | 1 |
| 17574412 | 10.1016/j.bmcl.2007.05.096 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine