Compound Detail
CHEMBL2096829
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Basic Information
| ChEMBL ID | CHEMBL2096829 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SLXXLDBGJKCVGS-QHCPKHFHSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
342.9
MW (Da)
4.51
ALogP
3
HBA
0
HBD
48.8
PSA (Ų)
0.66
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 5.46 | 5.46 | 3500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 3500.0 | nM | 5.46 | Inhibition of COX2 in human whole blood | 16616494 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16616494 | 10.1016/j.bmcl.2006.03.052 | Liver microsomes | 2 |
| 16616494 | 10.1016/j.bmcl.2006.03.052 | Prostaglandin G/H synthase 2 | 1 |
| 16616494 | 10.1016/j.bmcl.2006.03.052 | Cyclooxygenase | 1 |
Data from ChEMBL 36 via Core Engine