Compound Detail
CHEMBL1684841
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CCOC(=O)CN1CCN(C(=O)CCC(=O)N(CC(C)(C)C)c2ccc(Cl)cc2C(O)c2ccccc2Cl)CC1
Basic Information
| ChEMBL ID | CHEMBL1684841 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VXQGXUMXZIAPJP-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
592.6
MW (Da)
4.94
ALogP
6
HBA
1
HBD
90.4
PSA (Ų)
0.39
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Squalene synthase CHEMBL3338 | IC50 | 8.1 | 8.1 | 7.9 | 1 |
| Rattus norvegicus CHEMBL376 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Squalene synthase | IC50 | = | 7.9 | nM | 8.1 | Inhibition of squalene synthase | 21353782 |
| Rattus norvegicus | IC50 | = | 1400.0 | nM | 5.85 | 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 | Rattus norvegicus | 1 |
| 21353782 | 10.1016/j.bmc.2011.01.065 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine