Compound Detail
CHEMBL447023
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Oc1ccc([C@H]2Oc3c(c(O)cc(O)c3[C@H]3c4c(O)cc(O)cc4O[C@H](c4ccc(O)c(O)c4)[C@@H]3O)C[C@H]2O)cc1
Basic Information
| ChEMBL ID | CHEMBL447023 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MTCFYYIJIXJCPF-NFJBMHMQSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
562.5
MW (Da)
3.29
ALogP
11
HBA
9
HBD
200.5
PSA (Ų)
0.17
QED
3
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 1 CHEMBL221 | IC50 | 4.11 | 4.11 | 78000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 1 | IC50 | = | 78000.0 | nM | 4.11 | Inhibition of COX1 | 11858749 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11858749 | 10.1021/np010451c | Prostaglandin G/H synthase 1 | 1 |
| 11858749 | 10.1021/np010451c | Prostaglandin G/H synthase 2 | 1 |
| 11858749 | 10.1021/np010451c | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine