Compound Detail
CHEMBL5084005
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CCOC(=O)[C@H](O)[C@@H](OCc1cnnn1[C@@H](Cc1ccc(O)cc1)C(=O)OC)C(=O)OCC
Basic Information
| ChEMBL ID | CHEMBL5084005 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MFENGLRKGXXHLI-RCCFBDPRSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
465.5
MW (Da)
0.31
ALogP
12
HBA
2
HBD
159.3
PSA (Ų)
0.33
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 4.46 | 4.46 | 35000.0 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL2949 | IC50 | 4.1 | 4.1 | 80000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 12000.0 | nM | 4.92 | Inhibition of soybean LOX using arachidonic acid as substrate incubated for 5 mi... | 34137625 |
| Prostaglandin G/H synthase 2 | IC50 | = | 35000.0 | nM | 4.46 | Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 1... | 34137625 |
| Prostaglandin G/H synthase 1 | IC50 | = | 80000.0 | nM | 4.1 | 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 | 2 |
| 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