Compound Detail
CHEMBL3121475
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C[N+](C)(CC#CCOC1=NOCC1)CCCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O.[Br-].[Br-]
Basic Information
| ChEMBL ID | CHEMBL3121475 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IEQWLCPCYRLINB-UHFFFAOYSA-L |
| Parent Compound | CHEMBL3140248 |
| Active Moiety | CHEMBL3140248 |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
512.7
MW (Da)
3.53
ALogP
5
HBA
0
HBD
68.2
PSA (Ų)
0.17
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.98
IC50 3 meas. best 5.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | EC50 | 7.98 | 7.98 | 10.5 | 1 |
| Muscarinic receptor 2 CHEMBL1075061 | EC50 | 7.91 | 7.445 | 12.3 | 2 |
| Cholinesterase CHEMBL5763 | IC50 | 5.19 | 5.19 | 6456.5 | 1 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 4.83 | 4.83 | 14791.1 | 1 |
| Acetylcholine receptor subunit epsilon CHEMBL4961 | IC50 | 4.5 | 4.5 | 31622.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 10.47 | nM | 7.98 | Agonist activity at muscarinic M1 receptor in New Zealand rabbit vas deferens as... | 24534538 |
| Muscarinic receptor 2 | EC50 | = | 12.3 | nM | 7.91 | Agonist activity at muscarinic M2 receptor in albino guinea pig left atrium asse... | 24534538 |
| Muscarinic receptor 2 | EC50 | = | 104.71 | nM | 6.98 | Agonist activity at muscarinic M3 receptor in albino guinea pig ileum assessed a... | 24534538 |
| Cholinesterase | IC50 | = | 6456.54 | nM | 5.19 | Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate pre... | 30108847 |
| Acetylcholinesterase | IC50 | = | 14791.08 | nM | 4.83 | Inhibition of electric eel AChE using acetylthiocholine iodide as substrate pret... | 30108847 |
| Acetylcholine receptor subunit epsilon | IC50 | = | 31622.78 | nM | 4.5 | 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 | 6 |
| 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 |
| 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