Compound Detail
CHEMBL238240
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COc1ccc2c(c1)c(CCNC(=O)c1ccc(O[N+](=O)[O-])cc1)c(C)n2C(=O)c1ccc(Cl)cc1
Basic Information
| ChEMBL ID | CHEMBL238240 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QUKICXMMPBNHGQ-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
507.9
MW (Da)
4.84
ALogP
7
HBA
1
HBD
112.7
PSA (Ų)
0.27
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 1500.0 | nM | 5.82 | Inhibition of COX2 in human whole blood assessed as effect on LPS-induced thromb... | 17994684 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17994684 | 10.1021/jm0611861 | Prostaglandin G/H synthase 1 | 5 |
| 17994684 | 10.1021/jm0611861 | Prostaglandin G/H synthase 2 | 4 |
Data from ChEMBL 36 via Core Engine