Compound Detail
CHEMBL458025
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Basic Information
| ChEMBL ID | CHEMBL458025 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UUNZESIYFMFDGC-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
313.4
MW (Da)
2.65
ALogP
5
HBA
0
HBD
64.8
PSA (Ų)
0.75
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 5.6 | 5.6 | 2500.0 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL221 | IC50 | 4.35 | 4.35 | 45000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 2500.0 | nM | 5.6 | Inhibition of COX2 by enzyme immunoassay | 19157881 |
| Prostaglandin G/H synthase 1 | IC50 | = | 45000.0 | nM | 4.35 | Inhibition of COX1 by enzyme immunoassay | 19157881 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19157881 | 10.1016/j.bmc.2008.12.032 | Unchecked | 1 |
| 19157881 | 10.1016/j.bmc.2008.12.032 | Prostaglandin G/H synthase 2 | 1 |
| 19157881 | 10.1016/j.bmc.2008.12.032 | Prostaglandin G/H synthase 1 | 1 |
Data from ChEMBL 36 via Core Engine