Compound Detail
CHEMBL452139
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CC(C)c1c(S(=O)(=O)NN2CCOCC2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O
Basic Information
| ChEMBL ID | CHEMBL452139 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JTEYLTFAZGWIKD-JWQCQUIFSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
603.7
MW (Da)
3.59
ALogP
8
HBA
4
HBD
141.3
PSA (Ų)
0.23
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.1
Kd 1 meas. best 7.67
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatocyte CHEMBL613362 | IC50 | 9.1 | 9.1 | 0.8 | 1 |
| Liver microsomes CHEMBL613694 | IC50 | 8.34 | 8.34 | 4.5 | 1 |
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase CHEMBL402 | Kd | 7.67 | 7.67 | 21.3 | 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 |
|---|---|---|---|---|---|---|---|
| Hepatocyte | IC50 | = | 0.802 | nM | 9.1 | Inhibition of cholesterol synthesis in rat hepatocytes | 18540668 |
| Liver microsomes | IC50 | = | 4.54 | nM | 8.34 | Inhibition of cholesterol synthesis in rat liver microsomes | 18540668 |
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase | Kd | = | 21.3 | nM | 7.67 | 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 |
| 18540668 | 10.1021/jm7015057 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine