Compound Detail
CHEMBL416542
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL416542 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SHAHPWSYJFYMRX-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
248.3
MW (Da)
2.58
ALogP
2
HBA
2
HBD
57.5
PSA (Ų)
0.86
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 1 CHEMBL221 | IC50 | 5.72 | 5.72 | 1900.0 | 1 |
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 4.66 | 4.66 | 22000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 1 | IC50 | = | 1900.0 | nM | 5.72 | Inhibitory potency against Prostaglandin G/H synthase 1 in human whole blood ass... | 14980665 |
| Prostaglandin G/H synthase 2 | IC50 | = | 22000.0 | nM | 4.66 | Inhibitory potency against cyclooxygenase-2 in human whole blood assay | 14980665 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14980665 | 10.1016/j.bmcl.2003.12.047 | Prostaglandin G/H synthase 2 | 3 |
| 14980665 | 10.1016/j.bmcl.2003.12.047 | Prostaglandin G/H synthase 1 | 3 |
Data from ChEMBL 36 via Core Engine