Compound Detail
CHEMBL5089355
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O=C1NC(=O)C(=Cc2cn(C[C@H](O)COc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c3)c3ccccc23)C(=O)N1
Basic Information
| ChEMBL ID | CHEMBL5089355 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XDQOAFFZZJNVEZ-IBGZPJMESA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
565.5
MW (Da)
3.31
ALogP
9
HBA
4
HBD
160.1
PSA (Ų)
0.17
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.82 | 8.82 | 1.5 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL2949 | IC50 | 6.47 | 6.47 | 340.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 1.0 | nM | 9.0 | Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 1... | 34137625 |
| Unchecked | IC50 | = | 1.5 | nM | 8.82 | Inhibition of soybean LOX using arachidonic acid as substrate incubated for 5 mi... | 34137625 |
| Prostaglandin G/H synthase 1 | IC50 | = | 340.0 | nM | 6.47 | Inhibition of ovine COX-1 using arachidonic acid as substrate preincubated for 1... | 34137625 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34137625 | 10.1021/acs.jmedchem.1c00880 | Unchecked | 1 |
| 34137625 | 10.1021/acs.jmedchem.1c00880 | Prostaglandin G/H synthase 1 | 1 |
| 34137625 | 10.1021/acs.jmedchem.1c00880 | Prostaglandin G/H synthase 2 | 1 |
Data from ChEMBL 36 via Core Engine