Compound Detail
CHEMBL1210074
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CC(=O)OC(C)O/N=[N+](/[O-])c1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL1210074 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IEMHWLGLOUDENU-BYCLXTJYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
513.5
MW (Da)
3.64
ALogP
9
HBA
1
HBD
151.9
PSA (Ų)
0.17
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 5.48 | 5.48 | 3300.0 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL2949 | IC50 | 4.95 | 4.95 | 11300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 3300.0 | nM | 5.48 | Inhibition of human COX2 by enzyme immunoassay | 20576432 |
| Prostaglandin G/H synthase 1 | IC50 | = | 11300.0 | nM | 4.95 | Inhibition of sheep COX1 by enzyme immunoassay | 20576432 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20576432 | 10.1016/j.bmcl.2010.06.022 | Prostaglandin G/H synthase 1 | 1 |
| 20576432 | 10.1016/j.bmcl.2010.06.022 | Prostaglandin G/H synthase 2 | 1 |
| 20576432 | 10.1016/j.bmcl.2010.06.022 | Unchecked | 1 |
| 20576432 | 10.1016/j.bmcl.2010.06.022 | No relevant target | 1 |
| 20576432 | 10.1016/j.bmcl.2010.06.022 | ADMET | 1 |
| 20576432 | 10.1016/j.bmcl.2010.06.022 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine