Compound Detail
CHEMBL400560
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Cc1cc(CNC(=O)c2c(-c3ccccc3)c(-c3ccc(F)cc3)c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])n2C(C)C)n[nH]1.[Na+]
Basic Information
| ChEMBL ID | CHEMBL400560 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SZTKEOAKBAEYRA-JUJAXGASSA-M |
| Parent Compound | CHEMBL1207369 |
| Active Moiety | CHEMBL1207369 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
576.7
MW (Da)
5.02
ALogP
6
HBA
5
HBD
140.5
PSA (Ų)
0.15
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 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 CHEMBL402 | IC50 | 8.59 | 8.59 | 2.6 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.98 | 4.98 | 10400.0 | 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 hepatocyte | 17574412 |
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase | IC50 | = | 2.6 | nM | 8.59 | Inhibition of HMG-CoA reductase | 17574412 |
| Unchecked | IC50 | = | 10400.0 | nM | 4.98 | Inhibition of cholesterol synthesis in rat myocyte | 17574412 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17574412 | 10.1016/j.bmcl.2007.05.096 | 3-hydroxy-3-methylglutaryl-coenzyme A reductase | 1 |
| 17574412 | 10.1016/j.bmcl.2007.05.096 | Hepatocyte | 1 |
| 17574412 | 10.1016/j.bmcl.2007.05.096 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine