Compound Detail
CHEMBL3323282
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C[N+](C)(C)CCCCCC[N+]1(C)[C@@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12.[Br-].[Br-]
Basic Information
| ChEMBL ID | CHEMBL3323282 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WDUHZFDQSFNRMQ-BFHBPWAQSA-L |
| Parent Compound | CHEMBL3558210 |
| Active Moiety | CHEMBL3558210 |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
446.6
MW (Da)
2.70
ALogP
4
HBA
1
HBD
59.1
PSA (Ų)
0.25
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M5 CHEMBL2035 | Ki | 7.68 | 7.68 | 20.9 | 1 |
| Muscarinic acetylcholine receptor M2 CHEMBL211 | Ki | 7.39 | 7.0733 | 40.7 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M5 | Ki | = | 20.89 | nM | 7.68 | Displacement of [3H]-NMS from wild-type human muscarinic M5 receptor expressed i... | 25051097 |
| Muscarinic acetylcholine receptor M2 | Ki | = | 40.74 | nM | 7.39 | Displacement of [3H]-NMS from human muscarinic M2 W422A mutant expressed in Flp-... | 25051097 |
| Muscarinic acetylcholine receptor M2 | Ki | = | 47.86 | nM | 7.32 | Displacement of [3H]-NMS from wild-type human muscarinic M2 receptor expressed i... | 25051097 |
| Muscarinic acetylcholine receptor M2 | Ki | = | 309.03 | nM | 6.51 | Displacement of [3H]-NMS from human muscarinic M2 Y104A mutant expressed in Flp-... | 25051097 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25051097 | 10.1021/jm500790x | Muscarinic acetylcholine receptor M2 | 5 |
| 25051097 | 10.1021/jm500790x | Muscarinic acetylcholine receptor M5 | 1 |
Data from ChEMBL 36 via Core Engine