Compound Detail
CHEMBL4442911
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O=[N+]([O-])c1ccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1
Basic Information
| ChEMBL ID | CHEMBL4442911 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XFFVMBYEMXWPBG-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
485.3
MW (Da)
4.71
ALogP
12
HBA
2
HBD
239.8
PSA (Ų)
0.31
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.74
Ki 1 meas. best 6.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PC-3 CHEMBL390 | IC50 | 8.74 | 8.74 | 1.8 | 1 |
| Putative nitroreductase CHEMBL4523956 | Ki | 6.05 | 6.05 | 895.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PC-3 | IC50 | = | 1.8 | nM | 8.74 | Cytotoxicity against human PC3 cells expressing Staphylococcus saprophyticus nit... | 31841727 |
| Putative nitroreductase | Ki | = | 895.67 | nM | 6.05 | 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 | 4 |
| 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