Compound Detail
CHEMBL1669727
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COc1cc(/C=C/C(=O)C(=Cc2ccc(OC)c(OC)c2)C(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O
Basic Information
| ChEMBL ID | CHEMBL1669727 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GSBDUTHOKTVXIB-YOYBCKCWSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
516.5
MW (Da)
5.08
ALogP
8
HBA
2
HBD
111.5
PSA (Ų)
0.21
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.51
Ki 1 meas. best 5.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DLD-1 CHEMBL614285 | IC50 | 5.51 | 5.51 | 3073.0 | 1 |
| Lactoylglutathione lyase CHEMBL2424 | Ki | 5.34 | 5.34 | 4600.0 | 1 |
| No relevant target CHEMBL2362975 | IC50 | 5.17 | 5.17 | 6760.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DLD-1 | IC50 | = | 3073.0 | nM | 5.51 | Cytotoxicity against human DLD1 cells by MTT assay | 28438541 |
| Lactoylglutathione lyase | Ki | = | 4600.0 | nM | 5.34 | Inhibition of human recombinant His-tagged glyoxalase 1 expressed in Escherichia... | 21237663 |
| No relevant target | IC50 | = | 6760.0 | nM | 5.17 | Antioxidant activity assessed as ABTS radical scavenging activity after 5 mins b... | 28438541 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28438541 | 10.1016/j.bmcl.2017.04.031 | No relevant target | 7 |
| 28438541 | 10.1016/j.bmcl.2017.04.031 | DLD-1 | 6 |
| 21237663 | 10.1016/j.bmc.2010.12.039 | Lactoylglutathione lyase | 1 |
| 21070043 | 10.1021/jm1004545 | Unchecked | 1 |
| 21070043 | 10.1021/jm1004545 | A549 | 1 |
| 28438541 | 10.1016/j.bmcl.2017.04.031 | Superoxide dismutase 1/2 | 1 |
| 28438541 | 10.1016/j.bmcl.2017.04.031 | Superoxide dismutase [Mn], mitochondrial | 1 |
| 28438541 | 10.1016/j.bmcl.2017.04.031 | Extracellular superoxide dismutase [Cu-Zn] | 1 |
| 37976808 | 10.1016/j.bmc.2023.117529 | Alpha-synuclein | 1 |
Data from ChEMBL 36 via Core Engine