Compound Detail
CHEMBL212918
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NS(=O)(=O)c1ccc(/N=N/c2ccc(OC(=O)Nc3ccccc3)c(OC(=O)Nc3ccccc3)c2)cc1
Basic Information
| ChEMBL ID | CHEMBL212918 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GSZWZSRNHIQEMV-NVQSTNCTSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
531.5
MW (Da)
5.97
ALogP
8
HBA
3
HBD
161.5
PSA (Ų)
0.25
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 4.96 | 4.96 | 11070.0 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL221 | IC50 | 4.46 | 4.46 | 35070.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 11070.0 | nM | 4.96 | Inhibition of COX2 assessed as LPS-stimulated PGE2 production in human whole blo... | 16814546 |
| Prostaglandin G/H synthase 1 | IC50 | = | 35070.0 | nM | 4.46 | Inhibition of COX1 assessed as TBX2 production in human whole blood | 16814546 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16814546 | 10.1016/j.bmcl.2006.06.036 | Prostaglandin G/H synthase 1 | 1 |
| 16814546 | 10.1016/j.bmcl.2006.06.036 | Cyclooxygenase | 1 |
| 16814546 | 10.1016/j.bmcl.2006.06.036 | Prostaglandin G/H synthase 2 | 1 |
Data from ChEMBL 36 via Core Engine