Compound Detail
CHEMBL131386
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CN(CCCNc1c2c(nc3ccccc13)CCCC2)CCCNc1c2c(nc3cc(Cl)cc(Cl)c13)CCCC2
Basic Information
| ChEMBL ID | CHEMBL131386 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UBICYFGZMQMCLZ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
576.6
MW (Da)
8.08
ALogP
5
HBA
2
HBD
53.1
PSA (Ų)
0.19
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4768 | Ki | 8.43 | 8.43 | 3.7 | 1 |
| Butyrylcholinesterase CHEMBL5077 | Ki | 7.96 | 7.96 | 11.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | Ki | = | 3.7 | nM | 8.43 | Inhibition of fetal Bovine serum AChE | 12502352 |
| Butyrylcholinesterase | Ki | = | 11.0 | nM | 7.96 | Inhibition of Equine Butyrylcholinesterase | 12502352 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12502352 | 10.1021/jm0255668 | Acetylcholinesterase | 1 |
| 12502352 | 10.1021/jm0255668 | Butyrylcholinesterase | 1 |
Data from ChEMBL 36 via Core Engine