Compound Detail
CHEMBL1782550
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CC(C)c1c(C(=O)NCc2ccccc2)nc(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
Basic Information
| ChEMBL ID | CHEMBL1782550 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XHEKCNBEDDIDLT-HLUKFBSCSA-M |
| Parent Compound | CHEMBL488636 |
| Active Moiety | CHEMBL488636 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
497.6
MW (Da)
3.72
ALogP
6
HBA
4
HBD
124.7
PSA (Ų)
0.30
QED
0
Ro5 Violations
12
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 CHEMBL3247 | IC50 | 8.1 | 8.1 | 7.9 | 1 |
| L6 CHEMBL614793 | IC50 | 5.52 | 5.52 | 3030.0 | 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 hepatocytes assessed as reduction of ... | 21183342 |
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase | IC50 | = | 7.9 | nM | 8.1 | Inhibition of HMG-CoA reductase in Sprague-Dawley rat liver microsomes using [14... | 21183342 |
| L6 | IC50 | = | 3030.0 | nM | 5.52 | Inhibition of cholesterol synthesis in rat L6 cells assessed as reduction of [14... | 21183342 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21183342 | 10.1016/j.bmcl.2010.11.103 | L6 | 2 |
| 21183342 | 10.1016/j.bmcl.2010.11.103 | Syrian golden hamster | 2 |
| 21183342 | 10.1016/j.bmcl.2010.11.103 | 3-hydroxy-3-methylglutaryl-coenzyme A reductase | 1 |
| 21183342 | 10.1016/j.bmcl.2010.11.103 | Hepatocyte | 1 |
| 21183342 | 10.1016/j.bmcl.2010.11.103 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine