Compound Detail
CHEMBL213939
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CC(C)c1ccc(NC(=O)Oc2ccc(/N=N/c3ccc(S(N)(=O)=O)cc3)cc2OC(=O)Nc2ccc(C(C)C)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL213939 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JKIJGZFGVWTESY-BSRQYYOTSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
615.7
MW (Da)
8.22
ALogP
8
HBA
3
HBD
161.5
PSA (Ų)
0.16
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.91
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 4.91 | 4.91 | 12370.0 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL221 | IC50 | 4.58 | 4.58 | 26260.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 12370.0 | nM | 4.91 | Inhibition of COX2 assessed as LPS-stimulated PGE2 production in human whole blo... | 16814546 |
| Prostaglandin G/H synthase 1 | IC50 | = | 26260.0 | nM | 4.58 | 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