Compound Detail
CHEMBL101621
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CC(C)c1c(C#CP(=O)(O)C[C@@H](O)CC(=O)O)n(-c2ccc(F)cc2)c2ccccc12
Basic Information
| ChEMBL ID | CHEMBL101621 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DVRZSYZTEHXMHH-SFHVURJKSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
443.4
MW (Da)
4.31
ALogP
4
HBA
3
HBD
99.8
PSA (Ų)
0.39
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase CHEMBL3247 | IC50 | 8.66 | 8.66 | 2.2 | 1 |
| Rattus norvegicus CHEMBL376 | IC50 | 7.03 | 7.03 | 93.0 | 1 |
| Homo sapiens CHEMBL372 | IC50 | 5.05 | 5.05 | 8900.0 | 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 | = | 2.2 | nM | 8.66 | Inhibition of rat microsomal HMG-CoA reductase activity by 50% | 2231594 |
| Rattus norvegicus | IC50 | = | 93.0 | nM | 7.03 | Compound was tested for 50% inhibition of cholesterol synthesis in isolated rat ... | 2231594 |
| Homo sapiens | IC50 | = | 8900.0 | nM | 5.05 | Compound was tested for 50% inhibition of cholesterol synthesis in human skin fi... | 2231594 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2231594 | 10.1021/jm00173a007 | Rattus norvegicus | 3 |
| 2231594 | 10.1021/jm00173a007 | 3-hydroxy-3-methylglutaryl-coenzyme A reductase | 1 |
| 2231594 | 10.1021/jm00173a007 | Homo sapiens | 1 |
Data from ChEMBL 36 via Core Engine