Compound Detail
CHEMBL3121479
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C[N+](C)(CC#CCOC1=NOCC1)CCCCCCCC[N+](C)(C)CCCN1C(=O)c2cccc3cccc(c23)C1=O.[Br-].[Br-]
Basic Information
| ChEMBL ID | CHEMBL3121479 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JUXPEUQOIOVJGS-UHFFFAOYSA-L |
| Parent Compound | CHEMBL3139879 |
| Active Moiety | CHEMBL3139879 |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
576.8
MW (Da)
5.07
ALogP
5
HBA
0
HBD
68.2
PSA (Ų)
0.13
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.19
IC50 1 meas. best 5.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | EC50 | 8.19 | 8.19 | 6.5 | 1 |
| Muscarinic receptor 2 CHEMBL1075061 | EC50 | 8.15 | 8.045 | 7.1 | 2 |
| Acetylcholine receptor subunit epsilon CHEMBL4961 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 6.457 | nM | 8.19 | Agonist activity at muscarinic M1 receptor in New Zealand rabbit vas deferens as... | 24534538 |
| Muscarinic receptor 2 | EC50 | = | 7.079 | nM | 8.15 | Agonist activity at muscarinic M2 receptor in albino guinea pig left atrium asse... | 24534538 |
| Muscarinic receptor 2 | EC50 | = | 11.48 | nM | 7.94 | Agonist activity at muscarinic M3 receptor in albino guinea pig ileum assessed a... | 24534538 |
| Acetylcholine receptor subunit epsilon | IC50 | = | 10000.0 | nM | 5.0 | 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 | 12 |
| 24534538 | 10.1016/j.ejmech.2014.01.032 | Rattus norvegicus | 4 |
| 24534538 | 10.1016/j.ejmech.2014.01.032 | Muscarinic receptor 2 | 4 |
| 24534538 | 10.1016/j.ejmech.2014.01.032 | Acetylcholine receptor subunit epsilon | 2 |
| 24534538 | 10.1016/j.ejmech.2014.01.032 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine