Compound Detail
CHEMBL1079335
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Basic Information
| ChEMBL ID | CHEMBL1079335 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WYMPMNZWERFHGE-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
396.2
MW (Da)
3.85
ALogP
4
HBA
2
HBD
71.1
PSA (Ų)
0.82
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 6.92 | 6.92 | 120.0 | 2 |
| Prostaglandin G/H synthase 1 CHEMBL221 | IC50 | 6.04 | 6.04 | 910.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 120.0 | nM | 6.92 | Inhibition of COX2 in LPS-stimulated human whole blood assessed as PGE2 producti... | 19791801 |
| Prostaglandin G/H synthase 2 | IC50 | = | 120.0 | nM | 6.92 | Inhibition of COX2 | 21413808 |
| Prostaglandin G/H synthase 1 | IC50 | = | 910.0 | nM | 6.04 | Inhibition of COX1 in human whole blood assessed as TXB2 production by enzyme im... | 19791801 |
| Prostaglandin G/H synthase 1 | IC50 | = | 910.0 | nM | 6.04 | Inhibition of COX1 | 21413808 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19791801 | 10.1021/jm900702b | Rattus norvegicus | 5 |
| 24440378 | 10.1016/j.ejmech.2013.12.033 | Plasma | 3 |
| 24440378 | 10.1016/j.ejmech.2013.12.033 | Rattus norvegicus | 3 |
| 19791801 | 10.1021/jm900702b | Unchecked | 1 |
| 19791801 | 10.1021/jm900702b | Prostaglandin G/H synthase 1 | 1 |
| 19791801 | 10.1021/jm900702b | Prostaglandin G/H synthase 2 | 1 |
| 21413808 | 10.1021/jm1013693 | Prostaglandin G/H synthase 2 | 1 |
| 21413808 | 10.1021/jm1013693 | Prostaglandin G/H synthase 1 | 1 |
| 24440378 | 10.1016/j.ejmech.2013.12.033 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine