Compound Detail
CHEMBL319578
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COc1ccc2c(c1)c(CC(=O)N[C@@H](C)c1ccc(C)cc1)c(C)n2C(=O)c1ccc(Cl)cc1
Basic Information
| ChEMBL ID | CHEMBL319578 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HKDJNKXXYQLAPT-SFHVURJKSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
475.0
MW (Da)
6.03
ALogP
4
HBA
1
HBD
60.3
PSA (Ų)
0.37
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL2949 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 200.0 | nM | 6.7 | In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (66 nM) ... | 10956194 |
| Prostaglandin G/H synthase 1 | IC50 | = | 4000.0 | nM | 5.4 | 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