Compound Detail
CHEMBL1782565
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CN(C)S(=O)(=O)c1ccc(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 | CHEMBL1782565 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PCVUCTKISMGTFL-OHIDFYLOSA-M |
| Parent Compound | CHEMBL1789725 |
| Active Moiety | CHEMBL1789725 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
602.7
MW (Da)
2.72
ALogP
8
HBA
4
HBD
162.1
PSA (Ų)
0.22
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatocyte CHEMBL613362 | IC50 | 9.3 | 9.3 | 0.5 | 1 |
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase CHEMBL3247 | IC50 | 8.31 | 8.31 | 4.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatocyte | IC50 | = | 0.5 | nM | 9.3 | Inhibition of cholesterol synthesis in rat hepatocytes assessed as reduction of ... | 21183342 |
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase | IC50 | = | 4.9 | nM | 8.31 | Inhibition of HMG-CoA reductase in Sprague-Dawley rat liver microsomes using [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