Compound Detail
CHEMBL3289937
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CN1C/C(=C/c2ccc(N(C)C)cc2[N+](=O)[O-])C(=O)/C(=C/c2ccc(N(C)C)cc2[N+](=O)[O-])C1
Basic Information
| ChEMBL ID | CHEMBL3289937 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YLFXZYOUOHNWMF-OMYAATJGSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
465.5
MW (Da)
3.62
ALogP
8
HBA
0
HBD
113.1
PSA (Ų)
0.36
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 7.24 | 7.24 | 57.0 | 1 |
| Radical scavenging activity CHEMBL613712 | IC50 | 4.74 | 4.74 | 18390.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 57.0 | nM | 7.24 | Inhibition of AChE (unknown origin) after 5 mins by Ellman's method | 24980117 |
| Radical scavenging activity | IC50 | = | 18390.0 | nM | 4.74 | Antioxidant activity assessed as DPPH free radical scavenging activity | 24980117 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24980117 | 10.1016/j.ejmech.2014.06.034 | NON-PROTEIN TARGET | 2 |
| 24980117 | 10.1016/j.ejmech.2014.06.034 | Radical scavenging activity | 1 |
| 24980117 | 10.1016/j.ejmech.2014.06.034 | ADMET | 1 |
| 24980117 | 10.1016/j.ejmech.2014.06.034 | Acetylcholinesterase | 1 |
| 24980117 | 10.1016/j.ejmech.2014.06.034 | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine