Compound Detail
CHEMBL336939
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C=C(CCC12OC(C(=O)O)C(O)(C(=O)O)C(C(=O)O)(O1)[C@H](OC(=O)NCCCCCCCCCCCOc1ccccc1)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL336939 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QOLHWXNSCZGWHK-BWBORTOCSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
827.9
MW (Da)
5.03
ALogP
12
HBA
6
HBD
244.7
PSA (Ų)
0.04
QED
4
Ro5 Violations
25
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 10.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Squalene synthase CHEMBL3815 | IC50 | 10.15 | 10.15 | 0.1 | 1 |
| HepG2 CHEMBL395 | IC50 | 8.89 | 8.89 | 1.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Squalene synthase | IC50 | = | 0.07 | nM | 10.15 | Tested for inhibition against squalene synthase enzyme in rat liver | 7966163 |
| HepG2 | IC50 | = | 1.3 | nM | 8.89 | Concentration required to inhibit cholesterol synthesis in Hep G2 cells | 7966163 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7966163 | 10.1021/jm00049a022 | Squalene synthase | 2 |
| 7966163 | 10.1021/jm00049a022 | HepG2 | 2 |
| 7966163 | 10.1021/jm00049a022 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine