Compound Detail
CHEMBL506637
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O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)oc2cc(O)cc(O)c12
Basic Information
| ChEMBL ID | CHEMBL506637 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MKDHKOUBWLUHFN-SHXZUOBJSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
742.6
MW (Da)
-4.31
ALogP
20
HBA
12
HBD
328.4
PSA (Ų)
0.10
QED
3
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.28 | 5.075 | 5280.0 | 2 |
| Kidney CHEMBL613638 | IC50 | 4.08 | 4.08 | 82210.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 5280.0 | nM | 5.28 | Antioxidant activity assessed as inhibition of hydroxyl radical generation by fl... | 17067150 |
| NON-PROTEIN TARGET | IC50 | = | 13530.0 | nM | 4.87 | Antioxidant activity assessed as peroxynitrite scavenging activity by fluorescen... | 17067150 |
| Kidney | IC50 | = | 82210.0 | nM | 4.08 | Antioxidant activity assessed as inhibition of total reactive oxygen species gen... | 17067150 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17067150 | 10.1021/np060096w | NON-PROTEIN TARGET | 2 |
| 17067150 | 10.1021/np060096w | Kidney | 1 |
Data from ChEMBL 36 via Core Engine