Compound Detail
CHEMBL123261
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O=C(Nc1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2)c1)c1ccc([N+](=O)[O-])cc1
Basic Information
| ChEMBL ID | CHEMBL123261 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LAGFHOQHQQLIID-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
406.4
MW (Da)
4.01
ALogP
6
HBA
2
HBD
144.5
PSA (Ų)
0.47
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PC-3 CHEMBL390 | IC50 | 7.48 | 7.48 | 33.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PC-3 | IC50 | = | 33.43 | nM | 7.48 | 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 | PC-3 | 3 |
| 30928710 | 10.1016/j.ejmech.2019.03.035 | Putative nitroreductase | 2 |
| 14552760 | 10.1016/j.bmcl.2003.08.014 | K562 | 1 |
| 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