Compound Detail
CHEMBL401949
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CC(C)c1c(S(=O)(=O)N2CCOCC2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
Basic Information
| ChEMBL ID | CHEMBL401949 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KBEKUNMCQFEIGR-JIMLSGQQSA-M |
| Parent Compound | CHEMBL1207385 |
| Active Moiety | CHEMBL1207385 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
588.7
MW (Da)
4.08
ALogP
7
HBA
3
HBD
129.3
PSA (Ų)
0.29
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatocyte CHEMBL613362 | IC50 | 9.1 | 9.1 | 0.8 | 1 |
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase CHEMBL3247 | IC50 | 8.35 | 8.35 | 4.5 | 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 | = | 0.8 | nM | 9.1 | Inhibition of cholesterol synthesis in rat hepatocyte | 18155906 |
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase | IC50 | = | 4.5 | nM | 8.35 | Inhibition of rat microsomal HMGCoA reductase | 18155906 |
| L6 | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of cholesterol synthesis in rat L6 myocyte | 18155906 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18155906 | 10.1016/j.bmcl.2007.11.124 | Hepatocyte | 2 |
| 18155906 | 10.1016/j.bmcl.2007.11.124 | 3-hydroxy-3-methylglutaryl-coenzyme A reductase | 1 |
| 18155906 | 10.1016/j.bmcl.2007.11.124 | L6 | 1 |
| 18155906 | 10.1016/j.bmcl.2007.11.124 | Syrian golden hamster | 1 |
| 18155906 | 10.1016/j.bmcl.2007.11.124 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine