Compound Detail
CHEMBL199636
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CC(C)(CN1C(=O)c2cccc3cccc(c23)C1=O)C[N+](C)(C)CCCCCC[N+](C)(C)CC#CCN1CCCC1=O.[Br-].[Br-]
Basic Information
| ChEMBL ID | CHEMBL199636 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BKCHMSJUESXPAK-UHFFFAOYSA-L |
| Parent Compound | CHEMBL1181943 |
| Active Moiety | CHEMBL1181943 |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
574.8
MW (Da)
4.80
ALogP
3
HBA
0
HBD
57.7
PSA (Ų)
0.15
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.61
Kd 1 meas. best 6.45
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M2 CHEMBL4781 | EC50 | 8.61 | 8.61 | 2.5 | 1 |
| Muscarinic acetylcholine receptor M3 CHEMBL5498 | Kd | 6.45 | 6.45 | 354.8 | 1 |
| Muscarinic acetylcholine receptor M3 CHEMBL5498 | EC50 | 6.25 | 6.25 | 562.3 | 1 |
| Muscarinic acetylcholine receptor M1 CHEMBL216 | EC50 | 4.44 | 4.44 | 36307.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M2 | EC50 | = | 2.455 | nM | 8.61 | Inhibition of [3H]NMS dissociation from porcine heart muscarinic receptor M2 | 16392821 |
| Muscarinic acetylcholine receptor M3 | Kd | = | 354.81 | nM | 6.45 | Potency at muscarinic receptor M3 in guinea pig ileum | 16392821 |
| Muscarinic acetylcholine receptor M3 | EC50 | = | 562.34 | nM | 6.25 | Potency at muscarinic receptor M3 in guinea pig ileum | 16392821 |
| Muscarinic acetylcholine receptor M1 | EC50 | = | 36307.81 | nM | 4.44 | Potency at muscarinic receptor M1 in rabbit vas deferens | 16392821 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16392821 | 10.1021/jm050769s | Muscarinic acetylcholine receptor M3 | 5 |
| 16392821 | 10.1021/jm050769s | Muscarinic acetylcholine receptor M2 | 4 |
| 16392821 | 10.1021/jm050769s | Muscarinic acetylcholine receptor M1 | 3 |
Data from ChEMBL 36 via Core Engine