Compound Detail
CHEMBL457331
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Basic Information
| ChEMBL ID | CHEMBL457331 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZSGDYNVQAVIADC-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
342.4
MW (Da)
2.40
ALogP
6
HBA
0
HBD
68.1
PSA (Ų)
0.73
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 6.44 | 6.44 | 360.0 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL221 | IC50 | 6.08 | 6.08 | 840.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 360.0 | nM | 6.44 | Inhibition of COX2 by enzyme immunoassay | 19157881 |
| Prostaglandin G/H synthase 1 | IC50 | = | 840.0 | nM | 6.08 | Inhibition of COX1 by enzyme immunoassay | 19157881 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19157881 | 10.1016/j.bmc.2008.12.032 | Unchecked | 1 |
| 19157881 | 10.1016/j.bmc.2008.12.032 | Prostaglandin G/H synthase 2 | 1 |
| 19157881 | 10.1016/j.bmc.2008.12.032 | Prostaglandin G/H synthase 1 | 1 |
Data from ChEMBL 36 via Core Engine