Compound Detail
CHEMBL458193
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
O=C1O[C@H]2[C@H](O)[C@@H](CO)OC(O)[C@@H]2OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O
Basic Information
| ChEMBL ID | CHEMBL458193 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GEAGRKQCZVLNAU-NNIZZFLASA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
482.4
MW (Da)
-1.28
ALogP
14
HBA
9
HBD
243.9
PSA (Ų)
0.17
QED
2
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Squalene monooxygenase CHEMBL4241 | IC50 | 4.5 | 4.5 | 32000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Squalene monooxygenase | IC50 | = | 32000.0 | nM | 4.5 | Inhibition of C-terminal hexahistidine-tagged rat recombinant squalene epoxidase... | 11520216 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9834152 | 10.1021/np9801458 | Prothrombin | 4 |
| 9834152 | 10.1021/np9801458 | Plasma | 3 |
| 11277742 | 10.1021/np000506v | Pseudomonas fluorescens | 1 |
| 11277742 | 10.1021/np000506v | 5637 | 1 |
| 11277742 | 10.1021/np000506v | Bacillus subtilis | 1 |
| 11520216 | 10.1021/np010100y | Squalene monooxygenase | 1 |
| 1431932 | 10.1021/np50086a002 | TE-671 | 1 |
| 1431932 | 10.1021/np50086a002 | HCT-8 | 1 |
| 1431932 | 10.1021/np50086a002 | A549 | 1 |
| 1431932 | 10.1021/np50086a002 | KB | 1 |
| 1431932 | 10.1021/np50086a002 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine