Compound Detail
CHEMBL561891
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL561891 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SFTDLGJIDMULGE-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
399.4
MW (Da)
4.31
ALogP
5
HBA
1
HBD
72.0
PSA (Ų)
0.83
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 9.3 | 8.255 | 0.5 | 2 |
| Prostaglandin G/H synthase 1 CHEMBL221 | IC50 | 4.94 | 4.94 | 11600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 0.5 | nM | 9.3 | Inhibition of human COX2 expressed in african green monkey COS cells assessed as... | 19520573 |
| Prostaglandin G/H synthase 2 | IC50 | = | 62.0 | nM | 7.21 | Inhibition of COX2 in human whole blood assessed as inhibition of lipopolysaccha... | 19520573 |
| Prostaglandin G/H synthase 1 | IC50 | = | 11600.0 | nM | 4.94 | Inhibition of COX1 in human whole blood assessed as inhibition of lipopolysaccha... | 19520573 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19520573 | 10.1016/j.bmcl.2009.02.085 | Unchecked | 2 |
| 19520573 | 10.1016/j.bmcl.2009.02.085 | Prostaglandin G/H synthase 1 | 2 |
| 19520573 | 10.1016/j.bmcl.2009.02.085 | Prostaglandin G/H synthase 2 | 2 |
Data from ChEMBL 36 via Core Engine