Compound Detail
CHEMBL132100
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C=C(CCC12OC(C(=O)O)C(O)(C(=O)O)C(C(=O)O)(O1)[C@H](OC(=O)CCCCCCCCCCC)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL132100 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NGOFNPYHTJWWDK-IAAQRCTOSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
720.8
MW (Da)
4.18
ALogP
11
HBA
5
HBD
223.4
PSA (Ų)
0.06
QED
2
Ro5 Violations
22
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Squalene synthase CHEMBL3815 | IC50 | 9.1 | 9.1 | 0.8 | 1 |
| Squalene synthase CHEMBL3338 | IC50 | 9.02 | 9.02 | 1.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 8.77 | 8.77 | 1.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Squalene synthase | IC50 | = | 0.8 | nM | 9.1 | Tested for inhibition against squalene synthase enzyme in rat liver | 7966163 |
| Squalene synthase | IC50 | = | 0.96 | nM | 9.02 | Compound required to inhibit 50% activity of yeast squalene synthase enzyme (YES... | 7966163 |
| HepG2 | IC50 | = | 1.7 | nM | 8.77 | Concentration required to inhibit cholesterol synthesis in Hep G2 cells | 7966163 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7966163 | 10.1021/jm00049a022 | Squalene synthase | 4 |
| 7966163 | 10.1021/jm00049a022 | HepG2 | 2 |
| 7966163 | 10.1021/jm00049a022 | Candida albicans | 2 |
| 7966163 | 10.1021/jm00049a022 | Cryptococcus neoformans | 2 |
| 7966163 | 10.1021/jm00049a022 | Mus musculus | 1 |
| 7966163 | 10.1021/jm00049a022 | Candida tropicalis | 1 |
| 7966163 | 10.1021/jm00049a022 | Candida parapsilosis | 1 |
| 7966163 | 10.1021/jm00049a022 | Aspergillus fumigatus | 1 |
| 7966163 | 10.1021/jm00049a022 | Trichophyton benhamiae | 1 |
Data from ChEMBL 36 via Core Engine