Compound Detail
CHEMBL222043
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC[N+](C)(CCCCCC(=O)Nc1ccc(CCc2ccc(NC(=O)CCCCC[N+](C)(CC)Cc3ccccc3OC)cc2)cc1)Cc1ccccc1OC.[I-].[I-]
Basic Information
| ChEMBL ID | CHEMBL222043 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WYCCMMPZBMSCAC-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1182212 |
| Active Moiety | CHEMBL1182212 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
765.1
MW (Da)
9.82
ALogP
4
HBA
2
HBD
76.7
PSA (Ų)
0.05
QED
2
Ro5 Violations
25
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 6.92 | 6.92 | 120.2 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 5.96 | 5.96 | 1096.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 120.23 | nM | 6.92 | Inhibition of human recombinant AChE | 15588084 |
| Cholinesterase | IC50 | = | 1096.48 | nM | 5.96 | Inhibition of human recombinant BChE | 15588084 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15588084 | 10.1021/jm0494366 | Acetylcholinesterase | 2 |
| 15588084 | 10.1021/jm0494366 | Cholinesterase | 1 |
| 15588084 | 10.1021/jm0494366 | Cholinesterases; ACHE & BCHE | 1 |
| 15588084 | 10.1021/jm0494366 | Muscarinic acetylcholine receptor M2 | 1 |
Data from ChEMBL 36 via Core Engine