Compound Detail
CHEMBL235712
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CC(C)n1c(C#N)c(-c2ccccn2)c(-c2ccc(F)cc2)c1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
Basic Information
| ChEMBL ID | CHEMBL235712 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LPOJPBVSGNZYBB-GZJHNZOKSA-M |
| Parent Compound | CHEMBL1206166 |
| Active Moiety | CHEMBL1206166 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
465.5
MW (Da)
4.33
ALogP
6
HBA
3
HBD
119.4
PSA (Ų)
0.41
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatocyte CHEMBL613362 | IC50 | 8.68 | 8.68 | 2.1 | 1 |
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase CHEMBL3247 | IC50 | 8.32 | 8.32 | 4.8 | 1 |
| L6 CHEMBL614793 | IC50 | 5.76 | 5.76 | 1730.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatocyte | IC50 | = | 2.1 | nM | 8.68 | Inhibition of cholesterol synthesis in rat liver hepatocytes after 4 hrs | 17560788 |
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase | IC50 | = | 4.8 | nM | 8.32 | Inhibition of rat microsomal HMG-CoA reductase assessed as inhibition of cholest... | 17560788 |
| L6 | IC50 | = | 1730.0 | nM | 5.76 | Inhibition of cholesterol synthesis in rat L6 cells after 3 hrs | 17560788 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17560788 | 10.1016/j.bmc.2007.05.031 | L6 | 2 |
| 17560788 | 10.1016/j.bmc.2007.05.031 | 3-hydroxy-3-methylglutaryl-coenzyme A reductase | 1 |
| 17560788 | 10.1016/j.bmc.2007.05.031 | Hepatocyte | 1 |
| 17560788 | 10.1016/j.bmc.2007.05.031 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine