Compound Detail
CHEMBL4632701
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O=[N+]([O-])c1cccc(-c2csc(N/N=C/c3ccc4ccc5cccc6ccc3c4c56)n2)c1
Basic Information
| ChEMBL ID | CHEMBL4632701 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RXGQJBAODRDPES-MZJWZYIUSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
448.5
MW (Da)
7.06
ALogP
6
HBA
1
HBD
80.4
PSA (Ų)
0.13
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-glucuronidase CHEMBL2728 | IC50 | 5.51 | 5.51 | 3100.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-glucuronidase | IC50 | = | 3100.0 | nM | 5.51 | Inhibition of beta-glucuronidase (unknown origin) | 31835168 |
| Beta-glucuronidase | IC50 | = | 3100.0 | nM | 5.51 | 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