Compound Detail
CHEMBL59729
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C[C@H](NC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@@H](Cc1ccc(Cl)cc1)c1ccc(-c2ccccc2)cc1
Basic Information
| ChEMBL ID | CHEMBL59729 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MPBRZZHJEMVQIC-VVMVZBAXSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
494.0
MW (Da)
5.40
ALogP
3
HBA
3
HBD
103.7
PSA (Ų)
0.33
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Squalene synthase CHEMBL3338 | IC50 | 8.49 | 8.49 | 3.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Squalene synthase | IC50 | = | 3.2 | nM | 8.49 | Inhibitory activity against HepG2 Squalene Synthase (SQS) | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(95)00339-U | Squalene synthase | 1 |
Data from ChEMBL 36 via Core Engine