Compound Detail
CHEMBL1939673
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Cc1c(CC(=O)OCCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
Basic Information
| ChEMBL ID | CHEMBL1939673 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SWWKEXUYXLWRIL-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
490.5
MW (Da)
3.68
ALogP
8
HBA
0
HBD
117.7
PSA (Ų)
0.18
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL4321 | IC50 | 7.43 | 7.43 | 37.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 37.2 | nM | 7.43 | Inhibition of COX-2-mediated PGE2 production in LPS-stimulated mouse J774 cells ... | 21992176 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21992176 | 10.1021/jm200715n | Prostaglandin G/H synthase 2 | 5 |
| 21992176 | 10.1021/jm200715n | Aorta | 3 |
| 21992176 | 10.1021/jm200715n | Prostaglandin G/H synthase 1 | 2 |
| 21992176 | 10.1021/jm200715n | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine