Compound Detail
CHEMBL445979
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CCCCCCCCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1-c1c(C(=O)OCCCCCCCCCCCCCCCC)cc(O)c(O)c1O
Basic Information
| ChEMBL ID | CHEMBL445979 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OXUPHKLXOIYSCT-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
787.1
MW (Da)
12.86
ALogP
10
HBA
6
HBD
174.0
PSA (Ų)
0.02
QED
3
Ro5 Violations
33
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Squalene monooxygenase CHEMBL4241 | IC50 | 5.6 | 5.6 | 2500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Squalene monooxygenase | IC50 | = | 2500.0 | nM | 5.6 | Inhibition of C-terminal hexahistidine-tagged rat recombinant squalene epoxidase... | 11520216 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11520216 | 10.1021/np010100y | Squalene monooxygenase | 1 |
Data from ChEMBL 36 via Core Engine