Compound Detail
CHEMBL399198
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COc1ccc2c(c1)c(CC(=O)NCC(C)(C)CO[N+](=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1
Basic Information
| ChEMBL ID | CHEMBL399198 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XRMGAEQKAZUUKD-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
487.9
MW (Da)
4.19
ALogP
7
HBA
1
HBD
112.7
PSA (Ų)
0.36
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL221 | IC50 | 5.58 | 5.58 | 2600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 1200.0 | nM | 5.92 | Inhibition of COX2 in human whole blood assessed as effect on LPS-induced thromb... | 17994684 |
| Prostaglandin G/H synthase 1 | IC50 | = | 2600.0 | nM | 5.58 | 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 1 | 6 |
| 17994684 | 10.1021/jm0611861 | Prostaglandin G/H synthase 2 | 6 |
| 17994684 | 10.1021/jm0611861 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine