Compound Detail
CHEMBL458470
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O=C(O)[C@H]1O[C@@H](Oc2c(-c3cc(O)c(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL458470 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MBWOCQLTCWTIJE-ZUGPOPFOSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
494.4
MW (Da)
-0.74
ALogP
13
HBA
9
HBD
247.8
PSA (Ų)
0.20
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 5.1 | 5.1 | 8000.0 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL221 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 8000.0 | nM | 5.1 | Inhibition of COX2 | 16038536 |
| Prostaglandin G/H synthase 1 | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of COX1 | 16038536 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16038536 | 10.1021/np049655u | Prostaglandin G/H synthase 1 | 1 |
| 16038536 | 10.1021/np049655u | Prostaglandin G/H synthase 2 | 1 |
Data from ChEMBL 36 via Core Engine