Compound Detail
CHEMBL5085191
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CCOC(=O)[C@H](OCc1cnnn1[C@@H](Cc1ccccc1)C(=O)OC)[C@@H](OCc1cnnn1[C@@H](Cc1ccccc1)C(=O)OC)C(=O)OCC
Basic Information
| ChEMBL ID | CHEMBL5085191 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YRMAVMVZUXFPQI-VZNYXHRGSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
692.7
MW (Da)
2.38
ALogP
16
HBA
0
HBD
185.1
PSA (Ų)
0.10
QED
2
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.05 | 7.05 | 90.0 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL2949 | IC50 | 4.05 | 4.05 | 90000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 90.0 | nM | 7.05 | Inhibition of soybean LOX using arachidonic acid as substrate incubated for 5 mi... | 34137625 |
| Prostaglandin G/H synthase 1 | IC50 | = | 90000.0 | nM | 4.05 | 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 |
Data from ChEMBL 36 via Core Engine