Compound Detail
CHEMBL344381
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CS(=O)(=O)c1ccc(-c2[nH]c(-c3ccc(S(C)(=O)=O)cc3)c3c2C2CCC3C2)cc1
Basic Information
| ChEMBL ID | CHEMBL344381 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VXEYXROSIMOFIS-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
441.6
MW (Da)
4.52
ALogP
4
HBA
1
HBD
84.1
PSA (Ų)
0.65
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL4321 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of mouse macrophage COX2 | 18023931 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11101350 | 10.1021/jm990965x | Prostaglandin G/H synthase 2 | 1 |
| 11101350 | 10.1021/jm990965x | Prostaglandin G/H synthase 1 | 1 |
| 18023931 | 10.1016/j.ejmech.2007.09.028 | Prostaglandin G/H synthase 2 | 1 |
Data from ChEMBL 36 via Core Engine