Compound Detail
CHEMBL1684827
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CC(C)(C)CN(C(=O)CCC(=O)N1CCC(C(=O)O)CC1)c1ccc(Cl)cc1C(O)c1ccccc1Cl
Basic Information
| ChEMBL ID | CHEMBL1684827 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ADXWTMRWKALNTF-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
549.5
MW (Da)
5.56
ALogP
4
HBA
2
HBD
98.2
PSA (Ų)
0.45
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Squalene synthase CHEMBL3338 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
| Rattus norvegicus CHEMBL376 | IC50 | 6.6 | 6.6 | 250.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Squalene synthase | IC50 | = | 130.0 | nM | 6.89 | Inhibition of squalene synthase | 21353782 |
| Rattus norvegicus | IC50 | = | 250.0 | nM | 6.6 | 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