Compound Detail
CHEMBL457000
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CCCCCCC(Sc1nc(Cl)cc(Nc2cc(OCC(F)(F)F)cc(OCC(F)(F)F)c2)n1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL457000 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LWHZXDYTGUIQFY-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
576.0
MW (Da)
7.27
ALogP
7
HBA
2
HBD
93.6
PSA (Ų)
0.08
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL215 | IC50 | 5.82 | 5.67 | 1500.0 | 2 |
| Prostaglandin E synthase CHEMBL5658 | IC50 | 5.58 | 5.58 | 2600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 1500.0 | nM | 5.82 | Inhibition of 5-LO in PMNL cells | 19053751 |
| Prostaglandin E synthase | IC50 | = | 2600.0 | nM | 5.58 | Inhibition of PGES1 in human A549 cell microsome assessed as PGE2 formation by c... | 19053751 |
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 3000.0 | nM | 5.52 | Inhibition of human recombinant 5-LO expressed in Escherichia coli by cell-free ... | 19053751 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19053751 | 10.1021/jm801085s | Prostaglandin E synthase | 3 |
| 19053751 | 10.1021/jm801085s | Polyunsaturated fatty acid 5-lipoxygenase | 3 |
| 19053751 | 10.1021/jm801085s | Prostaglandin G/H synthase 1 | 1 |
| 19053751 | 10.1021/jm801085s | Prostaglandin G/H synthase 2 | 1 |
Data from ChEMBL 36 via Core Engine