Compound Detail
CHEMBL237400
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COc1cc2c(CC(=O)NCCCO[N+](=O)[O-])c(C)n(C(=O)c3ccc(Cl)cc3)c2cc1Cl
Basic Information
| ChEMBL ID | CHEMBL237400 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YCVNAUDTLXBCJV-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
494.3
MW (Da)
4.21
ALogP
7
HBA
1
HBD
112.7
PSA (Ų)
0.27
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 5.24 | 5.24 | 5800.0 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL221 | IC50 | 4.8 | 4.8 | 15900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 5800.0 | nM | 5.24 | Inhibition of COX2 in human whole blood assessed as effect on LPS-induced thromb... | 17994684 |
| Prostaglandin G/H synthase 1 | IC50 | = | 15900.0 | nM | 4.8 | Inhibition of COX1 in human whole blood assessed as effect on A23187-induced thr... | 17994684 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17994684 | 10.1021/jm0611861 | Prostaglandin G/H synthase 2 | 7 |
| 17994684 | 10.1021/jm0611861 | Prostaglandin G/H synthase 1 | 6 |
| 17994684 | 10.1021/jm0611861 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine