Compound Detail
CHEMBL2159656
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CN(C)c1cc[n+](CCCCOc2ccc(C(=O)NCCc3c[nH]c4ccccc34)cc2)cc1.[Br-]
Basic Information
| ChEMBL ID | CHEMBL2159656 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ADLRJTMPCYDTQN-UHFFFAOYSA-N |
| Parent Compound | CHEMBL2221235 |
| Active Moiety | CHEMBL2221235 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
457.6
MW (Da)
4.35
ALogP
3
HBA
2
HBD
61.2
PSA (Ų)
0.26
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | Ki | 6.7 | 6.7 | 197.8 | 1 |
| Cholinesterase CHEMBL1914 | Ki | 5.63 | 5.63 | 2360.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | Ki | = | 197.78 | nM | 6.7 | Inhibition of human recombinant AChE using acetylthiocholine as substrate | 23041347 |
| Cholinesterase | Ki | = | 2360.0 | nM | 5.63 | Inhibition of human recombinant BChE using acetylthiocholine as substrate | 23041347 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23041347 | 10.1016/j.bmc.2012.09.016 | Cholinesterases; ACHE & BCHE | 2 |
| 23041347 | 10.1016/j.bmc.2012.09.016 | Cholinesterase | 1 |
| 23041347 | 10.1016/j.bmc.2012.09.016 | Acetylcholinesterase | 1 |
Data from ChEMBL 36 via Core Engine