Compound Detail
CHEMBL4542291
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CN(C)c1c([N+](=O)[O-])cc(C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1[N+](=O)[O-]
Basic Information
| ChEMBL ID | CHEMBL4542291 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CVMWESIEZQCHKF-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
375.3
MW (Da)
2.73
ALogP
8
HBA
1
HBD
161.8
PSA (Ų)
0.59
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PC-3 CHEMBL390 | IC50 | 4.54 | 4.54 | 29120.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.3 | hr | Staphylococcus saprophyticus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PC-3 | IC50 | = | 29120.0 | nM | 4.54 | Cytotoxicity against human PC3 cells assessed as reduction in cell viability mea... | 30928710 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30928710 | 10.1016/j.ejmech.2019.03.035 | Putative nitroreductase | 3 |
| 30928710 | 10.1016/j.ejmech.2019.03.035 | PC-3 | 3 |
| 30928710 | 10.1016/j.ejmech.2019.03.035 | Hep 3B2 | 1 |
| 30928710 | 10.1016/j.ejmech.2019.03.035 | HUVEC | 1 |
Data from ChEMBL 36 via Core Engine