Compound Detail
CHEMBL382846
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C[N+](C)(CC#CCOc1ccon1)CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O.[Br-].[Br-]
Basic Information
| ChEMBL ID | CHEMBL382846 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BXBQGCJIUWCZHF-UHFFFAOYSA-L |
| Parent Compound | CHEMBL1185000 |
| Active Moiety | CHEMBL1185000 |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
496.6
MW (Da)
3.46
ALogP
5
HBA
0
HBD
72.6
PSA (Ų)
0.17
QED
0
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.3
IC50 1 meas. best 4.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M2 CHEMBL4781 | EC50 | 7.3 | 7.3 | 50.1 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 4.41 | 4.41 | 38904.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M2 | EC50 | = | 50.12 | nM | 7.3 | Inhibition of [3H]NMS dissociation from porcine heart muscarinic receptor M2 | 16392821 |
| Cholinesterase | IC50 | = | 38904.51 | nM | 4.41 | Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate pre... | 30108847 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16392821 | 10.1021/jm050769s | Muscarinic acetylcholine receptor M2 | 4 |
| 16392821 | 10.1021/jm050769s | Muscarinic acetylcholine receptor M1 | 2 |
| 16392821 | 10.1021/jm050769s | Muscarinic acetylcholine receptor M3 | 2 |
| 30108847 | 10.1039/C7MD00149E | Acetylcholinesterase | 2 |
| 30108847 | 10.1039/C7MD00149E | Cholinesterase | 2 |
| 30108847 | 10.1039/C7MD00149E | HepG2 | 1 |
| 30108847 | 10.1039/C7MD00149E | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine