Compound Detail
CHEMBL4074576
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O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(CCN2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)CC1
Basic Information
| ChEMBL ID | CHEMBL4074576 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SDUVONFSNBMHSM-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
576.5
MW (Da)
4.48
ALogP
8
HBA
0
HBD
99.2
PSA (Ų)
0.27
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 4.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| LNCaP CHEMBL612518 | EC50 | 4.2 | 4.2 | 63200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| LNCaP | EC50 | = | 63200.0 | nM | 4.2 | 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 | LNCaP | 1 |
Data from ChEMBL 36 via Core Engine