Compound Detail
CHEMBL204890
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O=c1cc(-c2ccc(F)cc2)c2ccc(COc3cc(F)cc([C@]4(O)C[C@H]5CO[C@@H](C4)O5)c3)cc2o1
Basic Information
| ChEMBL ID | CHEMBL204890 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QSRZUDVPWIIROS-ZGOJTZKKSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
492.5
MW (Da)
5.04
ALogP
6
HBA
1
HBD
78.1
PSA (Ų)
0.39
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.94
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL215 | IC50 | 7.94 | 6.855 | 11.6 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 11.6 | nM | 7.94 | Inhibition of LTB4 production in calcium ionophore A-23187-stimulated human poly... | 16464579 |
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 1700.0 | nM | 5.77 | 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