Compound Detail
CHEMBL3759529
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COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)c(OC)c2)ccc1O
Basic Information
| ChEMBL ID | CHEMBL3759529 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UMWDQHFMMBRBRR-WYACPPMPSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
572.7
MW (Da)
8.46
ALogP
6
HBA
1
HBD
82.1
PSA (Ų)
0.12
QED
2
Ro5 Violations
17
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 |
| Histone deacetylase CHEMBL2093865 | IC50 | 4.08 | 4.08 | 84200.0 | 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 |
| Histone deacetylase | IC50 | = | 84200.0 | nM | 4.08 | Inhibition of HDAC in human HeLa cell nuclear extract using BML-KI104 Fluor de L... | 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