Compound Detail
CHEMBL177059
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Basic Information
| ChEMBL ID | CHEMBL177059 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ILQARUHJCJMWHR-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
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 2 meas. best 7.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carboxylic ester hydrolase CHEMBL4105977 | IC50 | 7.6 | 7.6 | 25.1 | 1 |
| No relevant target CHEMBL2362975 | IC50 | 5.08 | 5.08 | 8240.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carboxylic ester hydrolase | IC50 | = | 25.14 | nM | 7.6 | Inhibition of porcine cholesterol esterase using para-nitrophenyl butyrate as su... | 28117203 |
| No relevant target | IC50 | = | 8240.0 | nM | 5.08 | Antioxidant activity assessed as DPPH radical scavenging activity shaken for 1 m... | 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 |
| 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