Compound Detail
CHEMBL279550
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Basic Information
| ChEMBL ID | CHEMBL279550 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DQBUVASGOMAQID-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
326.5
MW (Da)
5.78
ALogP
2
HBA
0
HBD
26.3
PSA (Ų)
0.62
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 20000.0 | nM | 4.7 | Inhibition of Prostaglandin G/H synthase 2 (COX-2). | 9544212 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9544212 | 10.1021/jm970680p | Rattus norvegicus | 1 |
| 9544212 | 10.1021/jm970680p | Prostaglandin G/H synthase 1 | 1 |
| 9544212 | 10.1021/jm970680p | Prostaglandin G/H synthase 2 | 1 |
| 9544212 | 10.1021/jm970680p | Cyclooxygenase | 1 |
Data from ChEMBL 36 via Core Engine