Compound Detail
CHEMBL380473
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O=C([O-])/C=C(/c1ccc(F)cc1)c1ccc(Sc2cc(F)cc(C(O)(C(F)(F)F)C(F)(F)F)c2)cc1[O-].[Na+].[Na+]
Basic Information
| ChEMBL ID | CHEMBL380473 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CLYUUVDUVBNKJH-QXKJJGPWSA-L |
| Parent Compound | CHEMBL1741027 |
| Active Moiety | CHEMBL1741027 |
1
Targets
1
Activities
1
Assay Types
4
PK Parameters
3
Publications
0
Known Names
Molecular Properties
550.4
MW (Da)
6.65
ALogP
4
HBA
3
HBD
77.8
PSA (Ų)
0.24
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL215 | IC50 | 4.77 | 4.77 | 17000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 16000.0 | nM | Rattus norvegicus |
| Cmax | 1200.0 | nM | Saimiri sciureus |
| F | 100.0 | % | Rattus norvegicus |
| F | 30.0 | % | Saimiri sciureus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 17000.0 | nM | 4.77 | Inhibition of LTB4 production in calcium ionophore A-23187-stimulated human poly... | 16464579 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16464579 | 10.1016/j.bmcl.2006.01.085 | Polyunsaturated fatty acid 5-lipoxygenase | 4 |
| 16464579 | 10.1016/j.bmcl.2006.01.085 | Rattus norvegicus | 2 |
| 16464579 | 10.1016/j.bmcl.2006.01.085 | Squirrel monkey | 2 |
Data from ChEMBL 36 via Core Engine