Compound Detail
CHEMBL500062
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CC(=O)OCO/N=[N+](\[O-])N1CCC[C@H]1C(=O)OCc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL500062 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WICOHTJHTHQKDJ-HKMMODACSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
626.6
MW (Da)
3.04
ALogP
11
HBA
1
HBD
181.5
PSA (Ų)
0.09
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL4102 | IC50 | 5.31 | 5.31 | 4900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 4900.0 | nM | 5.31 | Inhibition of ovine COX2 by enzyme immuno assay | 18930406 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18930406 | 10.1016/j.bmc.2008.10.001 | Prostaglandin G/H synthase 1 | 1 |
| 18930406 | 10.1016/j.bmc.2008.10.001 | Prostaglandin G/H synthase 2 | 1 |
| 18930406 | 10.1016/j.bmc.2008.10.001 | Rattus norvegicus | 1 |
| 18930406 | 10.1016/j.bmc.2008.10.001 | No relevant target | 1 |
| 18930406 | 10.1016/j.bmc.2008.10.001 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine