Compound Detail
CHEMBL557013
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CC(Cc1ccc(Oc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)cc1)NCC(O)c1cc(O)cc(O)c1.Cl
Basic Information
| ChEMBL ID | CHEMBL557013 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | STJCHNYZHLHPSM-UHFFFAOYSA-N |
| Parent Compound | CHEMBL244687 |
| Active Moiety | CHEMBL244687 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
527.6
MW (Da)
2.60
ALogP
10
HBA
4
HBD
169.1
PSA (Ų)
0.22
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Liver microsomes CHEMBL613694 | IC50 | 4.87 | 4.87 | 13500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Liver microsomes | IC50 | = | 13500.0 | nM | 4.87 | Antioxidant activity in rat hepatic microsomal membrane | 17845020 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17845020 | 10.1021/jm0704595 | Liver microsomes | 1 |
Data from ChEMBL 36 via Core Engine