Compound Detail
CHEMBL1685025
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COc1ccccc1C(O)c1cc(Cl)ccc1N(CC(C)(C)C)C(=O)CCC(=O)N1CCCC(C(=O)O)C1
Basic Information
| ChEMBL ID | CHEMBL1685025 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YZVZHUGURPCTIL-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
545.1
MW (Da)
4.91
ALogP
5
HBA
2
HBD
107.4
PSA (Ų)
0.46
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Squalene synthase CHEMBL3338 | IC50 | 8.89 | 8.89 | 1.3 | 1 |
| Rattus norvegicus CHEMBL376 | IC50 | 7.08 | 7.08 | 84.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Squalene synthase | IC50 | = | 1.3 | nM | 8.89 | Inhibition of squalene synthase | 21353782 |
| Rattus norvegicus | IC50 | = | 84.0 | nM | 7.08 | Inhibition of cholesterol synthesis in rat hepatic cells | 21353782 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21353782 | 10.1016/j.bmc.2011.01.065 | Squalene synthase | 1 |
| 21353782 | 10.1016/j.bmc.2011.01.065 | No relevant target | 1 |
| 21353782 | 10.1016/j.bmc.2011.01.065 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine