Compound Detail
CHEMBL179925
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Basic Information
| ChEMBL ID | CHEMBL179925 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CZHZLRYJEQSRDM-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
317.3
MW (Da)
4.52
ALogP
4
HBA
0
HBD
73.3
PSA (Ų)
0.31
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carboxylic ester hydrolase CHEMBL4105977 | IC50 | 7.43 | 7.43 | 37.3 | 1 |
| No relevant target CHEMBL2362975 | IC50 | 6.21 | 6.21 | 620.0 | 1 |
| Xanthine dehydrogenase/oxidase CHEMBL3649 | IC50 | 5.71 | 5.71 | 1950.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carboxylic ester hydrolase | IC50 | = | 37.33 | nM | 7.43 | Inhibition of porcine cholesterol esterase using para-nitrophenyl butyrate as su... | 28117203 |
| No relevant target | IC50 | = | 620.0 | nM | 6.21 | Antioxidant activity assessed as DPPH radical scavenging activity shaken for 1 m... | 30931089 |
| Xanthine dehydrogenase/oxidase | IC50 | = | 1950.0 | nM | 5.71 | 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 |
| 513072 | 10.1021/jm00196a018 | ADMET | 4 |
| 30931089 | 10.1039/C8MD00512E | Mus musculus | 2 |
| 15658870 | 10.1021/jm049526a | DNA-dependent protein kinase catalytic subunit | 1 |
| 30931089 | 10.1039/C8MD00512E | Xanthine dehydrogenase/oxidase | 1 |
| 30931089 | 10.1039/C8MD00512E | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine