Compound Detail
CHEMBL4564160
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O=[N+]([O-])c1ccc(NCCNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1
Basic Information
| ChEMBL ID | CHEMBL4564160 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TWJKYTHXLSWGFA-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
392.3
MW (Da)
2.84
ALogP
10
HBA
2
HBD
196.6
PSA (Ų)
0.36
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.1
Ki 1 meas. best 6.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PC-3 CHEMBL390 | IC50 | 9.1 | 9.1 | 0.8 | 1 |
| Putative nitroreductase CHEMBL4523956 | Ki | 6.55 | 6.55 | 283.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PC-3 | IC50 | = | 0.79 | nM | 9.1 | Cytotoxicity against human PC3 cells expressing Staphylococcus saprophyticus nit... | 31841727 |
| Putative nitroreductase | Ki | = | 283.49 | nM | 6.55 | Binding affinity to Staphylococcus saprophyticus nitroreductase NtrB | 31841727 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31841727 | 10.1016/j.ejmech.2019.111937 | PC-3 | 4 |
| 31841727 | 10.1016/j.ejmech.2019.111937 | Putative nitroreductase | 3 |
| 31841727 | 10.1016/j.ejmech.2019.111937 | Hep 3B2 | 2 |
| 31841727 | 10.1016/j.ejmech.2019.111937 | HUVEC | 2 |
Data from ChEMBL 36 via Core Engine