Compound Detail
CHEMBL224400
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Basic Information
| ChEMBL ID | CHEMBL224400 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JLNFQYSZNBKQDV-UHFFFAOYSA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
317.3
MW (Da)
3.09
ALogP
4
HBA
2
HBD
71.1
PSA (Ų)
0.91
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 7.05 | 7.05 | 90.0 | 3 |
| Prostaglandin G/H synthase 1 CHEMBL221 | IC50 | 6.75 | 6.75 | 180.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 90.0 | nM | 7.05 | Inhibition of COX2 in human whole blood assessed as inhibition of LPS-stimulated... | 15615524 |
| Prostaglandin G/H synthase 2 | IC50 | = | 90.0 | nM | 7.05 | Inhibition of COX2 in human whole blood | 19791801 |
| Prostaglandin G/H synthase 2 | IC50 | = | 90.0 | nM | 7.05 | Inhibition of COX2 in LPS-stimulated human whole blood assessed as PGE2 producti... | 19791801 |
| Prostaglandin G/H synthase 1 | IC50 | = | 180.0 | nM | 6.75 | Inhibition of COX1 in human whole blood assessed as inhibition of calcium ionoph... | 15615524 |
| Prostaglandin G/H synthase 1 | IC50 | = | 180.0 | nM | 6.75 | Inhibition of COX1 in human whole blood | 19791801 |
| Prostaglandin G/H synthase 1 | IC50 | = | 180.0 | nM | 6.75 | Inhibition of COX1 in human whole blood assessed as TXB2 production by enzyme im... | 19791801 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19791801 | 10.1021/jm900702b | Rattus norvegicus | 6 |
| 24440378 | 10.1016/j.ejmech.2013.12.033 | Rattus norvegicus | 6 |
| 15615524 | 10.1021/jm049480l | Rattus norvegicus | 3 |
| 24440378 | 10.1016/j.ejmech.2013.12.033 | Plasma | 3 |
| 19791801 | 10.1021/jm900702b | Prostaglandin G/H synthase 1 | 2 |
| 19791801 | 10.1021/jm900702b | Prostaglandin G/H synthase 2 | 2 |
| 15615524 | 10.1021/jm049480l | Prostaglandin G/H synthase 1 | 1 |
| 15615524 | 10.1021/jm049480l | Prostaglandin G/H synthase 2 | 1 |
| 15615524 | 10.1021/jm049480l | Unchecked | 1 |
| 19791801 | 10.1021/jm900702b | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine