Compound Detail
CHEMBL5085564
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COc1cc(-c2cc(C(=O)CCCOc3ccc4ccc(=O)oc4c3)nn2-c2ccccc2)cc(OC)c1OC
Basic Information
| ChEMBL ID | CHEMBL5085564 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YSDPUYIVKPNWKQ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
540.6
MW (Da)
5.71
ALogP
9
HBA
0
HBD
102.0
PSA (Ų)
0.12
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 6.64 | 6.64 | 230.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.06 | 6.06 | 870.0 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL2949 | IC50 | 4.28 | 4.28 | 53080.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 230.0 | nM | 6.64 | Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 1... | 34137625 |
| Unchecked | IC50 | = | 870.0 | nM | 6.06 | Inhibition of soybean LOX using arachidonic acid as substrate incubated for 5 mi... | 34137625 |
| Prostaglandin G/H synthase 1 | IC50 | = | 53080.0 | nM | 4.28 | 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