Compound Detail
CHEMBL504300
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COC(=O)Cc1ccc(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 | CHEMBL504300 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OTJAFVIFFQBYTJ-FQLXRVMXSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
684.8
MW (Da)
5.72
ALogP
8
HBA
4
HBD
155.2
PSA (Ų)
0.12
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.98
Kd 1 meas. best 7.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Liver microsomes CHEMBL613694 | IC50 | 8.98 | 8.98 | 1.0 | 1 |
| Hepatocyte CHEMBL613362 | IC50 | 8.86 | 8.86 | 1.4 | 1 |
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase CHEMBL402 | Kd | 7.37 | 7.37 | 42.7 | 1 |
| L6 CHEMBL614793 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Liver microsomes | IC50 | = | 1.04 | nM | 8.98 | Inhibition of cholesterol synthesis in rat liver microsomes | 18540668 |
| Hepatocyte | IC50 | = | 1.37 | nM | 8.86 | Inhibition of cholesterol synthesis in rat hepatocytes | 18540668 |
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase | Kd | = | 42.7 | nM | 7.37 | Binding affinity to HMG-CoA reductase by isothermal calorimetry | 18540668 |
| L6 | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of cholesterol synthesis in rat L6 myocytes | 18540668 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18540668 | 10.1021/jm7015057 | Hepatocyte | 2 |
| 18540668 | 10.1021/jm7015057 | 3-hydroxy-3-methylglutaryl-coenzyme A reductase | 1 |
| 18540668 | 10.1021/jm7015057 | Liver microsomes | 1 |
| 18540668 | 10.1021/jm7015057 | L6 | 1 |
Data from ChEMBL 36 via Core Engine