Compound Detail
CHEMBL204781
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=c1cc(-c2ccccc2)c2ccc(COc3cc(F)cc([C@]4(O)C[C@H]5CO[C@@H](C4)O5)c3)cc2o1
Basic Information
| ChEMBL ID | CHEMBL204781 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MRUZHPQFENMWTJ-ZGOJTZKKSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
474.5
MW (Da)
4.90
ALogP
6
HBA
1
HBD
78.1
PSA (Ų)
0.41
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL215 | IC50 | 8.43 | 7.1033 | 3.7 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 3.7 | nM | 8.43 | Inhibition of LTB4 production in calcium ionophore A-23187-stimulated human poly... | 16464579 |
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 300.0 | nM | 6.52 | Inhibition of human 5-LO | 16464579 |
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 440.0 | nM | 6.36 | Inhibition of LTB4 production in calcium ionophore A-23187-stimulated human whol... | 16464579 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16464579 | 10.1016/j.bmcl.2006.01.085 | Polyunsaturated fatty acid 5-lipoxygenase | 3 |
Data from ChEMBL 36 via Core Engine