Compound Detail
CHEMBL517149
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C[C@@H]1O[C@@H](O[C@H]2Cc3c(O)cc(O)cc3O[C@@H]2c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL517149 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SQJLTDFIOMWZDE-QUYVSAIISA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
420.4
MW (Da)
0.69
ALogP
9
HBA
6
HBD
149.1
PSA (Ų)
0.42
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 1 CHEMBL221 | IC50 | 5.08 | 5.08 | 8300.0 | 1 |
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 4.71 | 4.71 | 19700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 1 | IC50 | = | 8300.0 | nM | 5.08 | Inhibition of COX1 | 11858749 |
| Prostaglandin G/H synthase 2 | IC50 | = | 19700.0 | nM | 4.71 | Inhibition of COX2 | 11858749 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11858749 | 10.1021/np010451c | Unchecked | 1 |
| 11858749 | 10.1021/np010451c | Prostaglandin G/H synthase 1 | 1 |
| 11858749 | 10.1021/np010451c | Prostaglandin G/H synthase 2 | 1 |
Data from ChEMBL 36 via Core Engine