Compound Detail
CHEMBL86248
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CC(C)=CCCC1(C)OC1CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CC[C@@H]1OC1(C)C
Basic Information
| ChEMBL ID | CHEMBL86248 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IEIJIJFCWKQCEX-AMANUKNRSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
442.7
MW (Da)
9.03
ALogP
2
HBA
0
HBD
25.1
PSA (Ų)
0.14
QED
1
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Squalene monooxygenase CHEMBL4241 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Squalene monooxygenase | IC50 | = | 110.0 | nM | 6.96 | Compound was tested for its inhibitory activity against squalene epoxidase from ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(01)80720-4 | Squalene monooxygenase | 1 |
Data from ChEMBL 36 via Core Engine