Compound Detail
CHEMBL4081273
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O=c1cc(-c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)oc2c1ccc1ccccc12
Basic Information
| ChEMBL ID | CHEMBL4081273 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JQORTDPRORVRDB-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
362.3
MW (Da)
4.43
ALogP
6
HBA
0
HBD
116.5
PSA (Ų)
0.30
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carboxylic ester hydrolase CHEMBL4105977 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| No relevant target CHEMBL2362975 | IC50 | 5.26 | 5.26 | 5550.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carboxylic ester hydrolase | IC50 | = | 30.04 | nM | 7.52 | Inhibition of porcine cholesterol esterase using para-nitrophenyl butyrate as su... | 28117203 |
| No relevant target | IC50 | = | 5550.0 | nM | 5.26 | 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 |
| 30931089 | 10.1039/C8MD00512E | Xanthine dehydrogenase/oxidase | 1 |
| 30931089 | 10.1039/C8MD00512E | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine