Compound Detail
CHEMBL101831
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CC(C)c1cc(SC(C)(C)Sc2cc(-c3ccc(F)cc3)c(OCC(O)C[C@@H](O)CC(=O)[O-])c(C(C)C)c2)cc(-c2ccc(F)cc2)c1[O-].[Na+].[Na+]
Basic Information
| ChEMBL ID | CHEMBL101831 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GOUUNMKZFZYPAM-ZSWBTJSYSA-L |
| Parent Compound | CHEMBL1205479 |
| Active Moiety | CHEMBL1205479 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
710.9
MW (Da)
9.84
ALogP
7
HBA
4
HBD
107.2
PSA (Ų)
0.07
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase CHEMBL3247 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| Rattus norvegicus CHEMBL376 | IC50 | 5.57 | 5.57 | 2700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase | IC50 | = | 30.0 | nM | 7.52 | In vitro inhibition of HMG-CoA reductase in solubilized rat liver. | 1656041 |
| Rattus norvegicus | IC50 | = | 2700.0 | nM | 5.57 | In vitro inhibition of microsomal lipid peroxidation | 1656041 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1656041 | 10.1021/jm00114a004 | Rattus norvegicus | 12 |
| 1656041 | 10.1021/jm00114a004 | 3-hydroxy-3-methylglutaryl-coenzyme A reductase | 4 |
Data from ChEMBL 36 via Core Engine