Compound Detail
CHEMBL399313
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CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c(-c2ccccc2)c1C(=O)NCc1ccccc1.[Na+]
Basic Information
| ChEMBL ID | CHEMBL399313 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PWYGMTJIIJRVHW-LTRMXRMOSA-M |
| Parent Compound | CHEMBL1207360 |
| Active Moiety | CHEMBL1207360 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
572.7
MW (Da)
5.99
ALogP
5
HBA
4
HBD
111.8
PSA (Ų)
0.16
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatocyte CHEMBL613362 | IC50 | 9.52 | 9.52 | 0.3 | 1 |
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase CHEMBL402 | IC50 | 9.1 | 9.1 | 0.8 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.36 | 7.36 | 44.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatocyte | IC50 | = | 0.3 | nM | 9.52 | Inhibition of cholesterol synthesis in rat hepatocyte | 17574412 |
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase | IC50 | = | 0.8 | nM | 9.1 | Inhibition of HMG-CoA reductase | 17574412 |
| Unchecked | IC50 | = | 44.0 | nM | 7.36 | 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 |
| 17574412 | 10.1016/j.bmcl.2007.05.096 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine