Compound Detail
CHEMBL3323287
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CC(C)(CN1C(=O)c2cccc3cccc(c23)C1=O)C[N+](C)(C)CCCCCC[N+](C)(C)CC#CCOC1=NOCC1.[Br-].[Br-]
Basic Information
| ChEMBL ID | CHEMBL3323287 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FPHWGFLMEISJRG-UHFFFAOYSA-L |
| Parent Compound | CHEMBL3558239 |
| Active Moiety | CHEMBL3558239 |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
576.8
MW (Da)
4.93
ALogP
5
HBA
0
HBD
68.2
PSA (Ų)
0.15
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.94
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M2 CHEMBL211 | Ki | 7.94 | 7.765 | 11.5 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M2 | Ki | = | 11.48 | nM | 7.94 | Displacement of [3H]-NMS from wild-type human muscarinic M2 receptor expressed i... | 25051097 |
| Muscarinic acetylcholine receptor M2 | Ki | = | 14.45 | nM | 7.84 | Displacement of [3H]-NMS from human muscarinic M2 Y104A mutant expressed in Flp-... | 25051097 |
| Muscarinic acetylcholine receptor M2 | Ki | = | 19.5 | nM | 7.71 | Displacement of [3H]-NMS from human muscarinic M2 W422A mutant expressed in Flp-... | 25051097 |
| Muscarinic acetylcholine receptor M2 | Ki | = | 26.92 | nM | 7.57 | Displacement of [3H]-NMS from human muscarinic M2 Y177Q/T423H mutant expressed i... | 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