Compound Detail
CHEMBL503412
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OC[C@H]1O[C@@H](Oc2cc(O)cc([C@H]3c4cc(/C=C/c5cc(O)cc(O)c5)ccc4O[C@@H]3c3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL503412 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZJIBDVBTKQSZQZ-REZQOROLSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
616.6
MW (Da)
3.12
ALogP
11
HBA
8
HBD
189.5
PSA (Ų)
0.14
QED
3
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 1 CHEMBL221 | IC50 | 5.28 | 5.28 | 5200.0 | 1 |
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 5.12 | 5.12 | 7500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 1 | IC50 | = | 5200.0 | nM | 5.28 | Inhibition of COX1 | 11170689 |
| Prostaglandin G/H synthase 2 | IC50 | = | 7500.0 | nM | 5.12 | Inhibition of COX2 | 11170689 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11170689 | 10.1021/np000426r | Prostaglandin G/H synthase 1 | 1 |
| 11170689 | 10.1021/np000426r | Prostaglandin G/H synthase 2 | 1 |
Data from ChEMBL 36 via Core Engine