Compound Detail
CHEMBL4096846
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Basic Information
| ChEMBL ID | CHEMBL4096846 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HNDPDKBKYIDSRJ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
398.2
MW (Da)
5.22
ALogP
2
HBA
0
HBD
30.2
PSA (Ų)
0.33
QED
1
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.79
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carboxylic ester hydrolase CHEMBL4105977 | IC50 | 7.79 | 7.79 | 16.1 | 1 |
| No relevant target CHEMBL2362975 | IC50 | 5.13 | 5.13 | 7330.0 | 1 |
| Xanthine dehydrogenase/oxidase CHEMBL3649 | IC50 | 4.71 | 4.71 | 19400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carboxylic ester hydrolase | IC50 | = | 16.12 | nM | 7.79 | Inhibition of porcine cholesterol esterase using para-nitrophenyl butyrate as su... | 28117203 |
| No relevant target | IC50 | = | 7330.0 | nM | 5.13 | Antioxidant activity assessed as DPPH radical scavenging activity shaken for 1 m... | 30931089 |
| Xanthine dehydrogenase/oxidase | IC50 | = | 19400.0 | nM | 4.71 | Inhibition of bovine milk xanthine oxidase using xanthine as substrate preincuba... | 30931089 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28117203 | 10.1016/j.bmcl.2017.01.020 | Carboxylic ester hydrolase | 6 |
| 30931089 | 10.1039/C8MD00512E | Xanthine dehydrogenase/oxidase | 1 |
| 30931089 | 10.1039/C8MD00512E | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine