Compound Detail
CHEMBL4097596
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CCOc1cc(/C=C/C(=O)C(=Cc2ccc(OCC)c(OCC)c2)C(=O)/C=C/c2ccc(O)c(OCC)c2)ccc1O
Basic Information
| ChEMBL ID | CHEMBL4097596 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KAVGHCWZCNXGIL-AOEKMSOUSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
572.6
MW (Da)
6.64
ALogP
8
HBA
2
HBD
111.5
PSA (Ų)
0.12
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DLD-1 CHEMBL614285 | IC50 | 5.46 | 5.46 | 3454.0 | 1 |
| No relevant target CHEMBL2362975 | IC50 | 4.69 | 4.69 | 20240.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DLD-1 | IC50 | = | 3454.0 | nM | 5.46 | Cytotoxicity against human DLD1 cells by MTT assay | 28438541 |
| No relevant target | IC50 | = | 20240.0 | nM | 4.69 | 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 | 5 |
| 28438541 | 10.1016/j.bmcl.2017.04.031 | Superoxide dismutase 1/2 | 1 |
| 28438541 | 10.1016/j.bmcl.2017.04.031 | Extracellular superoxide dismutase [Cu-Zn] | 1 |
Data from ChEMBL 36 via Core Engine