Compound Detail
CHEMBL117651
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Nc1ccc2c(c1)c(-c1ccccc1)[n+](CCCCCCc1cnnn1CCNc1c3c(nc4ccccc14)CCCC3)c1cc(N)ccc21
Basic Information
| ChEMBL ID | CHEMBL117651 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ISUOMOOYAOQQPZ-UHFFFAOYSA-O |
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
661.9
MW (Da)
8.05
ALogP
7
HBA
3
HBD
111.5
PSA (Ų)
0.05
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 4 meas.
Ki 3 meas. best 10.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4780 | Ki | 10.11 | 10.11 | 0.1 | 1 |
| Acetylcholinesterase CHEMBL3198 | Ki | 9.39 | 9.39 | 0.4 | 1 |
| Cholinesterase CHEMBL2528 | Ki | 9.14 | 9.14 | 0.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | Ki | = | 0.077 | nM | 10.11 | Inhibition of Torpedo californica AChE | 18479118 |
| Acetylcholinesterase | Ki | = | 0.41 | nM | 9.39 | Inhibition of mouse AChE | 18479118 |
| Cholinesterase | Ki | = | 0.72 | nM | 9.14 | Inhibition of mouse BuChE | 18479118 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18479118 | 10.1021/jm701253t | Acetylcholinesterase | 2 |
| 29873484 | 10.1021/acs.jmedchem.8b00266 | Acetylcholinesterase | 2 |
| 15214773 | 10.1021/jm040031v | Acetylcholinesterase | 1 |
| 18479118 | 10.1021/jm701253t | Cholinesterase | 1 |
| 24811300 | 10.1016/j.bmc.2014.04.019 | Acetylcholinesterase | 1 |
Data from ChEMBL 36 via Core Engine