Compound Detail
CHEMBL1782555
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COc1ccc(CNC(=O)c2nc(-c3ccc(F)cc3)n(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c2C2CC2)cc1.[Na+]
Basic Information
| ChEMBL ID | CHEMBL1782555 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DEQZHJIRXIBITE-HLUKFBSCSA-M |
| Parent Compound | CHEMBL1789684 |
| Active Moiety | CHEMBL1789684 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
525.6
MW (Da)
3.48
ALogP
7
HBA
4
HBD
133.9
PSA (Ų)
0.27
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatocyte CHEMBL613362 | IC50 | 9.7 | 9.7 | 0.2 | 1 |
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase CHEMBL3247 | IC50 | 8.92 | 8.92 | 1.2 | 1 |
| L6 CHEMBL614793 | IC50 | 5.19 | 5.19 | 6400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatocyte | IC50 | = | 0.2 | nM | 9.7 | Inhibition of cholesterol synthesis in rat hepatocytes assessed as reduction of ... | 21183342 |
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase | IC50 | = | 1.2 | nM | 8.92 | Inhibition of HMG-CoA reductase in Sprague-Dawley rat liver microsomes using [14... | 21183342 |
| L6 | IC50 | = | 6400.0 | nM | 5.19 | Inhibition of cholesterol synthesis in rat L6 cells assessed as reduction of [14... | 21183342 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21183342 | 10.1016/j.bmcl.2010.11.103 | L6 | 2 |
| 21183342 | 10.1016/j.bmcl.2010.11.103 | 3-hydroxy-3-methylglutaryl-coenzyme A reductase | 1 |
| 21183342 | 10.1016/j.bmcl.2010.11.103 | Hepatocyte | 1 |
| 21183342 | 10.1016/j.bmcl.2010.11.103 | Syrian golden hamster | 1 |
| 21183342 | 10.1016/j.bmcl.2010.11.103 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine