Compound Detail
CHEMBL3120178
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C[N+](C)(CC#CCOC1=NOCC1)CCCCCCC[N+](C)(C)CCCN1C(=O)c2cccc3cccc(c23)C1=O.[Br-].[Br-]
Basic Information
| ChEMBL ID | CHEMBL3120178 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SUCBAFTXAJADPO-UHFFFAOYSA-L |
| Parent Compound | CHEMBL3140233 |
| Active Moiety | CHEMBL3140233 |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
562.8
MW (Da)
4.68
ALogP
5
HBA
0
HBD
68.2
PSA (Ų)
0.15
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.06
IC50 1 meas. best 5.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | EC50 | 8.06 | 8.06 | 8.7 | 1 |
| Muscarinic receptor 2 CHEMBL1075061 | EC50 | 7.73 | 7.515 | 18.6 | 2 |
| Acetylcholine receptor subunit epsilon CHEMBL4961 | IC50 | 5.1 | 5.1 | 7943.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 8.71 | nM | 8.06 | Agonist activity at muscarinic M1 receptor in New Zealand rabbit vas deferens as... | 24534538 |
| Muscarinic receptor 2 | EC50 | = | 18.62 | nM | 7.73 | Agonist activity at muscarinic M2 receptor in albino guinea pig left atrium asse... | 24534538 |
| Muscarinic receptor 2 | EC50 | = | 50.12 | nM | 7.3 | Agonist activity at muscarinic M3 receptor in albino guinea pig ileum assessed a... | 24534538 |
| Acetylcholine receptor subunit epsilon | IC50 | = | 7943.28 | nM | 5.1 | 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 | Muscarinic receptor 2 | 4 |
| 24534538 | 10.1016/j.ejmech.2014.01.032 | Mus musculus | 3 |
| 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