Compound Detail
CHEMBL466447
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COc1ccc2c(c1)c(CC(=O)OC(CO[N+](=O)[O-])CO[N+](=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1
Basic Information
| ChEMBL ID | CHEMBL466447 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UEUDKUYERJQILK-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
521.9
MW (Da)
3.17
ALogP
11
HBA
0
HBD
162.3
PSA (Ų)
0.21
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 600.0 | nM | 6.22 | Inhibition of human COX2 by enzyme immunoassay | 19419861 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19419861 | 10.1016/j.bmcl.2009.04.059 | No relevant target | 2 |
| 19419861 | 10.1016/j.bmcl.2009.04.059 | Prostaglandin G/H synthase 1 | 1 |
| 19419861 | 10.1016/j.bmcl.2009.04.059 | Prostaglandin G/H synthase 2 | 1 |
| 19419861 | 10.1016/j.bmcl.2009.04.059 | Unchecked | 1 |
| 19419861 | 10.1016/j.bmcl.2009.04.059 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine