Compound Detail
CHEMBL281025
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Basic Information
| ChEMBL ID | CHEMBL281025 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NEIYCJCCYGTVNA-VQHVLOKHSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
474.7
MW (Da)
4.88
ALogP
5
HBA
0
HBD
49.9
PSA (Ų)
0.44
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Squalene monooxygenase CHEMBL3592 | IC50 | 7.3 | 7.2067 | 50.0 | 3 |
| Squalene monooxygenase CHEMBL4241 | IC50 | 5.22 | 5.22 | 6000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Squalene monooxygenase | IC50 | = | 50.0 | nM | 7.3 | In vitro inhibition of pig liver squalene epoxidase in HepG2 cells | 9871762 |
| Squalene monooxygenase | IC50 | = | 60.0 | nM | 7.22 | In vitro inhibition of cholesterol biosynthesis in human HepG2 cells. | 9871762 |
| Squalene monooxygenase | IC50 | = | 80.0 | nM | 7.1 | In vitro inhibition of dog liver squalene epoxidase in HepG2 cells | 9871762 |
| Squalene monooxygenase | IC50 | = | 6000.0 | nM | 5.22 | In vitro inhibition of rat liver squalene epoxidase in HepG2 cells | 9871762 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9871762 | 10.1016/s0960-894x(98)00213-3 | Squalene monooxygenase | 5 |
Data from ChEMBL 36 via Core Engine