Compound Detail
CHEMBL361165
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COc1ccccc1CN(C)CCCN(C)CCCNCCC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21
Basic Information
| ChEMBL ID | CHEMBL361165 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SUIMARUJTPHLCU-UHFFFAOYSA-O |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
605.9
MW (Da)
5.94
ALogP
6
HBA
3
HBD
83.7
PSA (Ų)
0.06
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.02
Ki 1 meas. best 6.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | Ki | 6.05 | 6.05 | 894.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 6.02 | 6.02 | 952.0 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 5.66 | 5.66 | 2190.0 | 1 |
| Butyrylcholinesterase CHEMBL5077 | IC50 | 4.75 | 4.75 | 17700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | Ki | = | 894.0 | nM | 6.05 | Competitive inhibition constant for Acetylcholinesterase | 15633997 |
| Acetylcholinesterase | IC50 | = | 952.0 | nM | 6.02 | Inhibition of Acetylcholinesterase | 15633997 |
| Cholinesterase | IC50 | = | 2190.0 | nM | 5.66 | Inhibition of Butyrylcholinesterase | 15633997 |
| Butyrylcholinesterase | IC50 | = | 17700.0 | nM | 4.75 | Inhibitory concentration against amyloid-beta aggregation | 15633997 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15633997 | 10.1021/jm049156q | Acetylcholinesterase | 2 |
| 15633997 | 10.1021/jm049156q | Cholinesterase | 1 |
| 15633997 | 10.1021/jm049156q | Butyrylcholinesterase | 1 |
Data from ChEMBL 36 via Core Engine