Compound Detail
CHEMBL3759699
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COc1cc(/C=C/C(=O)C(C/C=C(\C)CCC=C(C)C)(C/C=C(\C)CCC=C(C)C)C(=O)/C=C/c2ccc(OC/C=C(\C)CCC=C(C)C)c(OC)c2)ccc1OC/C=C(\C)CCC=C(C)C
Basic Information
| ChEMBL ID | CHEMBL3759699 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PIEACPSHPUMAIE-FKTZWMEISA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
913.3
MW (Da)
16.86
ALogP
6
HBA
0
HBD
71.1
PSA (Ų)
0.04
QED
2
Ro5 Violations
30
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin E synthase CHEMBL5658 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin E synthase | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of mPGES-1 in human IL-1beta-stimulated A549 cell microsomes assessed... | 26588603 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26588603 | 10.1021/acs.jnatprod.5b00700 | Histone deacetylase | 1 |
| 26588603 | 10.1021/acs.jnatprod.5b00700 | Prostaglandin E synthase | 1 |
Data from ChEMBL 36 via Core Engine