Compound Detail
CHEMBL3121478
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C[N+](C)(CC#CCOC1=NOCC1)CCCCCC[N+](C)(C)CCCN1C(=O)c2cccc3cccc(c23)C1=O.[Br-].[Br-]
Basic Information
| ChEMBL ID | CHEMBL3121478 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YQULAJNZLPNTOC-UHFFFAOYSA-L |
| Parent Compound | CHEMBL3139897 |
| Active Moiety | CHEMBL3139897 |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
548.7
MW (Da)
4.29
ALogP
5
HBA
0
HBD
68.2
PSA (Ų)
0.16
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.11
IC50 1 meas. best 4.99
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic receptor 2 CHEMBL1075061 | EC50 | 8.11 | 7.895 | 7.8 | 2 |
| Unchecked CHEMBL612545 | EC50 | 7.66 | 7.66 | 21.9 | 1 |
| Acetylcholine receptor subunit epsilon CHEMBL4961 | IC50 | 4.99 | 4.99 | 10232.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic receptor 2 | EC50 | = | 7.762 | nM | 8.11 | Agonist activity at muscarinic M2 receptor in albino guinea pig left atrium asse... | 24534538 |
| Muscarinic receptor 2 | EC50 | = | 20.89 | nM | 7.68 | Agonist activity at muscarinic M3 receptor in albino guinea pig ileum assessed a... | 24534538 |
| Unchecked | EC50 | = | 21.88 | nM | 7.66 | Agonist activity at muscarinic M1 receptor in New Zealand rabbit vas deferens as... | 24534538 |
| Acetylcholine receptor subunit epsilon | IC50 | = | 10232.93 | nM | 4.99 | Inhibition of acetylcholinesterase in rat brain homogenate after 15 mins by Ellm... | 24534538 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24534538 | 10.1016/j.ejmech.2014.01.032 | Mus musculus | 7 |
| 24534538 | 10.1016/j.ejmech.2014.01.032 | Muscarinic receptor 2 | 4 |
| 24534538 | 10.1016/j.ejmech.2014.01.032 | Unchecked | 2 |
| 24534538 | 10.1016/j.ejmech.2014.01.032 | Acetylcholine receptor subunit epsilon | 2 |
Data from ChEMBL 36 via Core Engine