Compound Detail
CHEMBL2171333
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COc1cc(/C=C/C(=O)NCCNc2c3c(nc4ccccc24)CCCC3)ccc1OCCO[N+](=O)[O-]
Basic Information
| ChEMBL ID | CHEMBL2171333 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PSMMLTDOFSEEAG-ACCUITESSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
506.6
MW (Da)
3.95
ALogP
8
HBA
2
HBD
124.8
PSA (Ų)
0.16
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.98
EC50 1 meas. best 4.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL5763 | IC50 | 7.98 | 7.98 | 10.5 | 1 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 7.76 | 7.76 | 17.2 | 1 |
| Aorta CHEMBL613606 | EC50 | 4.31 | 4.31 | 48800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 10.5 | nM | 7.98 | Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate af... | 22512543 |
| Acetylcholinesterase | IC50 | = | 17.2 | nM | 7.76 | Inhibition of eel AChE using acetylthiocholine iodide as substrate after 5 mins ... | 22512543 |
| Aorta | EC50 | = | 48800.0 | nM | 4.31 | Vasorelaxant activity in rat aortic rings assessed as reduction of norepinephrin... | 22512543 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22512543 | 10.1021/jm300106z | Acetylcholinesterase | 1 |
| 22512543 | 10.1021/jm300106z | Aorta | 1 |
| 22512543 | 10.1021/jm300106z | No relevant target | 1 |
| 22512543 | 10.1021/jm300106z | Radical scavenging activity | 1 |
| 22512543 | 10.1021/jm300106z | Unchecked | 1 |
| 22512543 | 10.1021/jm300106z | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine