Compound Detail
CHEMBL4640964
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O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccccc2SSc2ccccc2NS(=O)(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1
Basic Information
| ChEMBL ID | CHEMBL4640964 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WYQCKNOAYBPKCO-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
708.7
MW (Da)
5.72
ALogP
14
HBA
2
HBD
264.9
PSA (Ų)
0.10
QED
3
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-glucuronidase CHEMBL2728 | IC50 | 5.48 | 5.48 | 3340.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-glucuronidase | IC50 | = | 3340.0 | nM | 5.48 | Inhibition of beta-glucuronidase (unknown origin) | 31835168 |
| Beta-glucuronidase | IC50 | = | 3340.0 | nM | 5.48 | Inhibition of beta-glucuronidase (unknown origin) using p-nitrophenyl-beta-d-glu... | 31835168 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31835168 | 10.1016/j.ejmech.2019.111921 | Beta-glucuronidase | 2 |
Data from ChEMBL 36 via Core Engine