Compound Detail
CHEMBL2337406
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Cc1c(CCOCCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
Basic Information
| ChEMBL ID | CHEMBL2337406 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZRSXGYXDZFHAOC-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
476.5
MW (Da)
4.15
ALogP
7
HBA
0
HBD
100.7
PSA (Ų)
0.23
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 6.72 | 6.72 | 190.0 | 1 |
| Prostaglandin G/H synthase 2 CHEMBL4321 | IC50 | 6.72 | 6.72 | 190.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 190.0 | nM | 6.72 | Inhibition of Escherichia coli lipopolysaccharide-induced COX2 activity in mouse... | 23534442 |
| Prostaglandin G/H synthase 2 | IC50 | = | 190.0 | nM | 6.72 | Inhibition of COX2 in Escherichia coli LPS-stimulated mouse J774 cells using ara... | - |
| Prostaglandin G/H synthase 2 | IC50 | = | 190.0 | nM | 6.72 | In Vitro Inhibition Assay: The murine monocyte/macrophage cell line J774 is grow... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23534442 | 10.1021/jm301370e | Aorta | 1 |
| 23534442 | 10.1021/jm301370e | Unchecked | 1 |
| 23534442 | 10.1021/jm301370e | Prostaglandin G/H synthase 2 | 1 |
| 23534442 | 10.1021/jm301370e | Prostaglandin G/H synthase 1 | 1 |
Data from ChEMBL 36 via Core Engine