Compound Detail
CHEMBL179455
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Nc1ccc2c(c1)c(-c1ccccc1)[n+](CCCNCCCNCCCNc1c3c(nc4ccccc14)CCCC3)c1cc(N)ccc21
Basic Information
| ChEMBL ID | CHEMBL179455 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UXTFWAJYDNDQIT-UHFFFAOYSA-O |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
638.9
MW (Da)
7.00
ALogP
6
HBA
5
HBD
104.9
PSA (Ų)
0.04
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.81
Ki 1 meas. best 8.83
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | Ki | 8.83 | 8.83 | 1.5 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 8.81 | 8.81 | 1.6 | 2 |
| Cholinesterase CHEMBL1914 | IC50 | 7.2 | 7.2 | 63.7 | 1 |
| Butyrylcholinesterase CHEMBL5077 | IC50 | 4.86 | 4.86 | 13800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | Ki | = | 1.49 | nM | 8.83 | Competitive inhibition constant for Acetylcholinesterase | 15633997 |
| Acetylcholinesterase | IC50 | = | 1.55 | nM | 8.81 | Inhibition of Acetylcholinesterase | 15633997 |
| Acetylcholinesterase | IC50 | = | 1.55 | nM | 8.81 | Inhibition of human AchE | 18181565 |
| Cholinesterase | IC50 | = | 63.7 | nM | 7.2 | Inhibition of Butyrylcholinesterase | 15633997 |
| Butyrylcholinesterase | IC50 | = | 13800.0 | nM | 4.86 | Inhibitory concentration against amyloid-beta aggregation | 15633997 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15633997 | 10.1021/jm049156q | Acetylcholinesterase | 2 |
| 18181565 | 10.1021/jm7009364 | Acetylcholinesterase | 2 |
| 15633997 | 10.1021/jm049156q | Cholinesterase | 1 |
| 15633997 | 10.1021/jm049156q | Butyrylcholinesterase | 1 |
Data from ChEMBL 36 via Core Engine