Compound Detail
CHEMBL222531
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CS(=O)(=O)c1ccc(-n2nc(COc3cccc([N+](=O)[O-])c3)cc2-c2ccccc2)cc1
Basic Information
| ChEMBL ID | CHEMBL222531 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JTASBVPEDOWYBH-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
449.5
MW (Da)
4.43
ALogP
7
HBA
0
HBD
104.3
PSA (Ų)
0.31
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 6.13 | 6.13 | 740.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 740.0 | nM | 6.13 | Inhibition of COX2 expressed in CHO cells assessed as inhibition of arachidonic ... | 15566290 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15566290 | 10.1021/jm0407761 | Prostaglandin G/H synthase 1 | 1 |
| 15566290 | 10.1021/jm0407761 | Prostaglandin G/H synthase 2 | 1 |
| 15566290 | 10.1021/jm0407761 | Unchecked | 1 |
| 15566290 | 10.1021/jm0407761 | Polyunsaturated fatty acid 5-lipoxygenase | 1 |
Data from ChEMBL 36 via Core Engine