Compound Detail
CHEMBL97562
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COc1ccc2c(c1)c(CC(=O)Oc1ccc(NC(C)=O)cc1)c(C)n2C(=O)c1ccc(Cl)cc1
Basic Information
| ChEMBL ID | CHEMBL97562 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KWUFTKVMXUYTBF-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
490.9
MW (Da)
5.41
ALogP
6
HBA
1
HBD
86.6
PSA (Ų)
0.29
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL2949 | IC50 | 4.18 | 4.18 | 66000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 50.0 | nM | 7.3 | In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (66 nM) ... | 10956194 |
| Prostaglandin G/H synthase 1 | IC50 | = | 66000.0 | nM | 4.18 | In vitro inhibitory activity against ovine Prostaglandin G/H synthase 1 (44 nM) ... | 10956194 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10956194 | 10.1021/jm000004e | Prostaglandin G/H synthase 2 | 1 |
| 10956194 | 10.1021/jm000004e | Prostaglandin G/H synthase 1 | 1 |
| 10956194 | 10.1021/jm000004e | Cyclooxygenase | 1 |
Data from ChEMBL 36 via Core Engine