Compound Detail
CHEMBL143820
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C[C@@H](CC(=O)O)CC(=O)N[C@@H](C)[C@H](/C=C/c1ccc2ccccc2c1)Cc1ccc(Cl)c(Cl)c1
Basic Information
| ChEMBL ID | CHEMBL143820 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LVRZMZFXRFKCCY-KSYFVSBMSA-N |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names
Molecular Properties
498.4
MW (Da)
7.02
ALogP
2
HBA
2
HBD
66.4
PSA (Ų)
0.32
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Squalene synthase CHEMBL3338 | IC50 | 8.6 | 8.6 | 2.5 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 54000.0 | ng.hr.mL-1 | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Squalene synthase | IC50 | = | 2.5 | nM | 8.6 | Inhibitory activity against squalene synthase (SQS) obtained from HepG2 cells | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(96)00033-9 | Squalene synthase | 1 |
| - | 10.1016/0960-894X(96)00033-9 | Canis familiaris | 1 |
Data from ChEMBL 36 via Core Engine