Compound Detail
CHEMBL4576547
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C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)cc3)O[C@H](CO)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL4576547 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WQVJDAHWKMESAS-MOSLXDOWSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
740.7
MW (Da)
-2.26
ALogP
18
HBA
10
HBD
284.0
PSA (Ų)
0.06
QED
3
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL4102 | IC50 | 4.44 | 4.44 | 36000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 36000.0 | nM | 4.44 | Inhibition of recombinant ovine COX2 using arachidonic acid as substrate preincu... | 31255927 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31255927 | 10.1016/j.ejmech.2019.06.034 | Prostaglandin G/H synthase 2 | 1 |
Data from ChEMBL 36 via Core Engine