Compound Detail
CHEMBL465885
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COC(=O)c1ccc(NS(=O)(=O)c2c(-c3ccc(F)cc3)c(-c3ccc(F)cc3)n(CC[C@@H](O)C[C@@H](O)CC(=O)O)c2C(C)C)cc1
Basic Information
| ChEMBL ID | CHEMBL465885 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IODWMGFZRBFXMN-VSGBNLITSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
670.7
MW (Da)
5.79
ALogP
8
HBA
4
HBD
155.2
PSA (Ų)
0.12
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.74
Kd 1 meas. best 7.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatocyte CHEMBL613362 | IC50 | 8.74 | 8.74 | 1.8 | 1 |
| Liver microsomes CHEMBL613694 | IC50 | 8.23 | 8.23 | 5.8 | 1 |
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase CHEMBL402 | Kd | 7.02 | 7.02 | 95.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatocyte | IC50 | = | 1.8 | nM | 8.74 | Inhibition of cholesterol synthesis in rat hepatocytes | 18540668 |
| Liver microsomes | IC50 | = | 5.82 | nM | 8.23 | Inhibition of cholesterol synthesis in rat liver microsomes | 18540668 |
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase | Kd | = | 95.7 | nM | 7.02 | Binding affinity to HMG-CoA reductase by isothermal calorimetry | 18540668 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18540668 | 10.1021/jm7015057 | 3-hydroxy-3-methylglutaryl-coenzyme A reductase | 1 |
| 18540668 | 10.1021/jm7015057 | Liver microsomes | 1 |
| 18540668 | 10.1021/jm7015057 | Hepatocyte | 1 |
| 18540668 | 10.1021/jm7015057 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine