Compound Detail
CHEMBL82679
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CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COC(=O)c1cc(O)c(O)c(O)c1
Basic Information
| ChEMBL ID | CHEMBL82679 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RVBFYPXDIKAGGS-FLPKSHQQSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
442.6
MW (Da)
7.11
ALogP
5
HBA
3
HBD
87.0
PSA (Ų)
0.18
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Squalene monooxygenase CHEMBL4241 | IC50 | 5.35 | 5.35 | 4500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Squalene monooxygenase | IC50 | = | 4500.0 | nM | 5.35 | Compound was evaluated for its inhibitory activity against recombinant rat SE(sq... | 11086721 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11086721 | 10.1016/s0960-894x(00)00526-6 | Squalene monooxygenase | 1 |
Data from ChEMBL 36 via Core Engine