Compound Detail
CHEMBL4281483
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O=c1cc(-c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)oc2ccc3ccccc3c12
Basic Information
| ChEMBL ID | CHEMBL4281483 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PAQVNGSFZOQIBA-UHFFFAOYSA-N |
1
Targets
1
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 1 meas. best 8.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.01 | 8.01 | 9.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 9.8 | nM | 8.01 | Inhibition of porcine CEase using para-nitrophenyl butyrate as substrate preincu... | 30108939 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30108939 | 10.1039/C7MD00565B | Unchecked | 2 |
| 30931089 | 10.1039/C8MD00512E | Xanthine dehydrogenase/oxidase | 1 |
| 30931089 | 10.1039/C8MD00512E | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine