Compound Detail
CHEMBL421379
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O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL421379 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KZZNCJHPWZZHEZ-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
384.4
MW (Da)
2.10
ALogP
6
HBA
0
HBD
126.9
PSA (Ų)
0.59
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PC-3 CHEMBL390 | IC50 | 7.75 | 7.75 | 18.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 1.42 | hr | Staphylococcus saprophyticus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PC-3 | IC50 | = | 17.98 | nM | 7.75 | 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 | 4 |
| 30928710 | 10.1016/j.ejmech.2019.03.035 | PC-3 | 3 |
| 11133100 | 10.1016/s0960-894x(00)00581-3 | Mustela putorius furo | 2 |
| 30928710 | 10.1016/j.ejmech.2019.03.035 | Hep 3B2 | 1 |
| 30928710 | 10.1016/j.ejmech.2019.03.035 | HUVEC | 1 |
| 30928710 | 10.1016/j.ejmech.2019.03.035 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine