Compound Detail
CHEMBL119316
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CCCCCCCCCCCC[S+]([O-])N1CC[C@H]2[C@H](C)[C@@H](O)CC[C@]2(C)C1
Basic Information
| ChEMBL ID | CHEMBL119316 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KKPVHUBDLYGUIF-IBOFPESVSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
399.7
MW (Da)
5.69
ALogP
3
HBA
1
HBD
46.5
PSA (Ų)
0.34
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HepG2 CHEMBL395 | IC50 | 5.55 | 5.55 | 2800.0 | 1 |
| Lanosterol synthase CHEMBL3262 | IC50 | 4.52 | 4.52 | 30000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HepG2 | IC50 | = | 2800.0 | nM | 5.55 | Compound was tested for inhibition of cholesterol biosynthesis in HepG2 cells fr... | 1404239 |
| Lanosterol synthase | IC50 | = | 30000.0 | nM | 4.52 | Inhibitory activity against Oxidosqualene-lanosterol cyclase enzyme obtained fro... | 1404239 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1404239 | 10.1021/jm00097a017 | Lanosterol synthase | 1 |
| 1404239 | 10.1021/jm00097a017 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine