Compound Detail
CHEMBL3276408
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[I-].[I-].c1ccc2c(c1)cc1ccccc1[n+]2CCCCCC[n+]1c2ccccc2cc2ccccc21
Basic Information
| ChEMBL ID | CHEMBL3276408 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HJNNIKKWXZBTDJ-UHFFFAOYSA-L |
| Parent Compound | CHEMBL3307178 |
| Active Moiety | CHEMBL3307178 |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
442.6
MW (Da)
7.14
ALogP
0
HBA
0
HBD
7.8
PSA (Ų)
0.14
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4078 | Ki | 8.68 | 8.68 | 2.1 | 2 |
| Butyrylcholinesterase CHEMBL5077 | Ki | 8.14 | 7.88 | 7.3 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | Ki | = | 2.1 | nM | 8.68 | Reversible mixed-type inhibition of electric eel acetylcholinesterase using acet... | 592327 |
| Acetylcholinesterase | Ki | = | 2.1 | nM | 8.68 | Reversible mixed-type inhibition of electric eel acetylcholinesterase using acet... | 592327 |
| Butyrylcholinesterase | Ki | = | 7.3 | nM | 8.14 | Reversible mixed-type inhibition of horse serum butyrylcholinesterase using acet... | 592327 |
| Butyrylcholinesterase | Ki | = | 24.0 | nM | 7.62 | Reversible mixed-type inhibition of horse serum butyrylcholinesterase using acet... | 592327 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 592327 | 10.1021/jm00222a016 | Acetylcholinesterase | 2 |
| 592327 | 10.1021/jm00222a016 | Butyrylcholinesterase | 2 |
Data from ChEMBL 36 via Core Engine