Compound Detail
CHEMBL3770045
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CCc1oc(=O)c(C(c2ccccc2)c2c(O)c(CC=C(C)C)c(O)c(C(C)=O)c2O)c(O)c1C
Basic Information
| ChEMBL ID | CHEMBL3770045 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SDYGMGSIEXXSBI-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
478.5
MW (Da)
5.22
ALogP
7
HBA
4
HBD
128.2
PSA (Ų)
0.27
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin E synthase CHEMBL5658 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin E synthase | IC50 | = | 800.0 | nM | 6.1 | Inhibition of microsomal PGES1 in ILbeta-stimulated human A549 cells using PGH2 ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C5MD00278H | Prostaglandin E synthase | 1 |
Data from ChEMBL 36 via Core Engine