Compound Detail
CHEMBL4060853
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O=C(/C=C/c1ccc(O)c(O)c1)OCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL4060853 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DILGXCANUIUKIK-VQHVLOKHSA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
448.4
MW (Da)
1.19
ALogP
10
HBA
2
HBD
163.1
PSA (Ų)
0.17
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| No relevant target CHEMBL2362975 | IC50 | 6.66 | 5.52 | 221.0 | 2 |
| Artery CHEMBL4296528 | IC50 | 5.7 | 5.7 | 2004.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| No relevant target | IC50 | = | 221.0 | nM | 6.66 | Antioxidant activity assessed as inhibition of ferrous sulfate-induced lipid per... | 28651914 |
| Artery | IC50 | = | 2004.47 | nM | 5.7 | Vasorelaxant activity against KCl Krebs solution-induced contraction in rat arte... | 28651914 |
| No relevant target | IC50 | = | 42000.0 | nM | 4.38 | Antioxidant activity assessed as DPPH free radical scavenging activity measured ... | 28651914 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28651914 | 10.1016/j.bmc.2017.06.023 | No relevant target | 5 |
| 28651914 | 10.1016/j.bmc.2017.06.023 | Platelet | 3 |
| 28651914 | 10.1016/j.bmc.2017.06.023 | Artery | 3 |
| 28651914 | 10.1016/j.bmc.2017.06.023 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine