Compound Detail
CHEMBL1669729
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COc1cc(/C=C/C(=O)C(=Cc2ccc(F)cc2)C(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O
Basic Information
| ChEMBL ID | CHEMBL1669729 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HLOCCTXKJAGYGH-YDWXAUTNSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
474.5
MW (Da)
5.20
ALogP
6
HBA
2
HBD
93.1
PSA (Ų)
0.25
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.57
Ki 1 meas. best 5.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.57 | 5.57 | 2700.0 | 1 |
| Lactoylglutathione lyase CHEMBL2424 | Ki | 5.5 | 5.5 | 3200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 2700.0 | nM | 5.57 | Inhibition of TNF-alpha-induced NFkappaB nuclear translocation in human A549 cel... | 21070043 |
| Lactoylglutathione lyase | Ki | = | 3200.0 | nM | 5.5 | Inhibition of human recombinant His-tagged glyoxalase 1 expressed in Escherichia... | 21237663 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21237663 | 10.1016/j.bmc.2010.12.039 | Lactoylglutathione lyase | 1 |
| 21070043 | 10.1021/jm1004545 | A549 | 1 |
| 21070043 | 10.1021/jm1004545 | Unchecked | 1 |
| 37976808 | 10.1016/j.bmc.2023.117529 | Alpha-synuclein | 1 |
Data from ChEMBL 36 via Core Engine