Compound Detail
CHEMBL4451108
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O=c1cc(-c2nn(C(Nc3ccc(-c4ccc(NC(c5ccc([N+](=O)[O-])cc5)n5nc(-c6cc7ccccc7oc6=O)oc5=S)cc4)cc3)c3ccc([N+](=O)[O-])cc3)c(=S)o2)c2ccccc2o1
Basic Information
| ChEMBL ID | CHEMBL4451108 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PXWADJFLOZBBAZ-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
943.0
MW (Da)
11.07
ALogP
18
HBA
2
HBD
232.7
PSA (Ų)
0.05
QED
3
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha glucosidase CHEMBL3833502 | IC50 | 7.16 | 7.16 | 70.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha glucosidase | IC50 | = | 70.0 | nM | 7.16 | Inhibition of alpha-glucosidase (unknown origin) using p-nitro phenyl glucopyran... | 31112894 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31112894 | 10.1016/j.ejmech.2019.04.025 | Alpha glucosidase | 1 |
Data from ChEMBL 36 via Core Engine