Compound Detail
CHEMBL4091788
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O=[N+]([O-])c1ccc(N2CCN(CCCN3CCN(c4ccc([N+](=O)[O-])cc4)CC3)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL4091788 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QNMBRLGYYSSILZ-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
454.5
MW (Da)
2.84
ALogP
8
HBA
0
HBD
99.2
PSA (Ų)
0.44
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 4.93
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| LNCaP CHEMBL612518 | EC50 | 4.93 | 4.93 | 11800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| LNCaP | EC50 | = | 11800.0 | nM | 4.93 | Cytotoxicity against human LNCAP cells after 24 hrs by MTT assay | 28363155 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28363155 | 10.1016/j.ejmech.2017.03.036 | Rattus norvegicus | 5 |
| 28363155 | 10.1016/j.ejmech.2017.03.036 | Mus musculus | 4 |
| 28363155 | 10.1016/j.ejmech.2017.03.036 | LNCaP | 1 |
| 28363155 | 10.1016/j.ejmech.2017.03.036 | PC-3 | 1 |
| 28363155 | 10.1016/j.ejmech.2017.03.036 | DU-145 | 1 |
| 28363155 | 10.1016/j.ejmech.2017.03.036 | Alpha-1A adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine