Compound Detail
CHEMBL52454
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Basic Information
| ChEMBL ID | CHEMBL52454 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DRLYABMZPXHNSE-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
360.8
MW (Da)
5.22
ALogP
2
HBA
0
HBD
34.1
PSA (Ų)
0.64
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 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 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 363.08 | nM | 6.44 | Inhibition of human Prostaglandin G/H synthase 2 | 11563921 |
| Prostaglandin G/H synthase 2 | IC50 | = | 360.0 | nM | 6.44 | In vitro inhibitory activity against human recombinant prostaglandin G/H synthas... | 8627608 |
| Prostaglandin G/H synthase 2 | IC50 | = | 363.08 | nM | 6.44 | Binding affinity for Prostaglandin G/H synthase 2 (COX-2) | 15324885 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11563921 | 10.1021/jm0101343 | Prostaglandin G/H synthase 2 | 1 |
| 8627608 | 10.1021/jm950878e | Prostaglandin G/H synthase 2 | 1 |
| 8627608 | 10.1021/jm950878e | Prostaglandin G/H synthase 1 | 1 |
| 8627608 | 10.1021/jm950878e | Cyclooxygenase | 1 |
| 15324885 | 10.1016/j.bmcl.2004.06.095 | Prostaglandin G/H synthase 2 | 1 |
Data from ChEMBL 36 via Core Engine