Compound Detail
CHEMBL443499
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CN(C)C(=O)Oc1ccc[n+](C)c1COC(=O)C(C)(c1ccccc1)c1ccccc1.COS(=O)(=O)[O-]
Basic Information
| ChEMBL ID | CHEMBL443499 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MURQUXKCBFLODY-UHFFFAOYSA-M |
| Parent Compound | CHEMBL1185972 |
| Active Moiety | CHEMBL1185972 |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
419.5
MW (Da)
3.62
ALogP
4
HBA
0
HBD
59.7
PSA (Ų)
0.45
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 5.5
IC50 1 meas. best 6.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Butyrylcholinesterase CHEMBL5077 | IC50 | 6.77 | 6.77 | 170.0 | 1 |
| Butyrylcholinesterase CHEMBL5077 | Ki | 5.5 | 5.5 | 3140.0 | 1 |
| Muscarinic acetylcholine receptor CHEMBL2094109 | Ki | 5.33 | 5.33 | 4700.0 | 1 |
| Acetylcholinesterase CHEMBL4768 | Ki | 5.25 | 5.25 | 5620.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Butyrylcholinesterase | IC50 | = | 170.0 | nM | 6.77 | 50 percent inhibitory concentration of Butyrylcholinesterase (BChE) | 11831902 |
| Butyrylcholinesterase | Ki | = | 3140.0 | nM | 5.5 | Inhibitory activity against Butyrylcholinesterase (BChE) | 11831902 |
| Muscarinic acetylcholine receptor | Ki | = | 4700.0 | nM | 5.33 | Inhibition of [3H]NMS (N-[3H]methylscopolamine) binding to Muscarinic acetylchol... | 11831902 |
| Acetylcholinesterase | Ki | = | 5620.0 | nM | 5.25 | Inhibitory activity against Acetylcholinesterase (AChE) | 11831902 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11831902 | 10.1021/jm010196t | Butyrylcholinesterase | 4 |
| 11831902 | 10.1021/jm010196t | Acetylcholinesterase | 3 |
| 11831902 | 10.1021/jm010196t | Muscarinic acetylcholine receptor | 1 |
Data from ChEMBL 36 via Core Engine