Compound Detail
CHEMBL5287096
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CC[C@@H]1C(=O)OC[C@@H]1Cc1c[n+](CCCCCC[N+](C)(C)CC(C)(C)CN2C(=O)c3cccc4cccc(c34)C2=O)cn1C.[Br-].[Br-]
Basic Information
| ChEMBL ID | CHEMBL5287096 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KMUQEAFREKKPCG-XJZDMYKTSA-L |
| Parent Compound | CHEMBL5315302 |
| Active Moiety | CHEMBL5315302 |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
602.8
MW (Da)
5.17
ALogP
5
HBA
0
HBD
72.5
PSA (Ų)
0.08
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 5.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M2 CHEMBL211 | EC50 | 5.97 | 5.97 | 1071.5 | 1 |
| Muscarinic acetylcholine receptor M4 CHEMBL1821 | EC50 | 5.88 | 5.88 | 1318.3 | 1 |
| Muscarinic acetylcholine receptor M3 CHEMBL245 | EC50 | 4.79 | 4.79 | 16218.1 | 1 |
| Muscarinic acetylcholine receptor M1 CHEMBL216 | EC50 | 4.46 | 4.46 | 34673.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M2 | EC50 | = | 1071.52 | nM | 5.97 | Partial agonist activity at C-terminal NanoLuc tagged human muscarinic M2 recept... | 37042802 |
| Muscarinic acetylcholine receptor M4 | EC50 | = | 1318.26 | nM | 5.88 | Partial agonist activity at N-terminal FLAG tagged/C-terminal NanoLuc tagged hum... | 37042802 |
| Muscarinic acetylcholine receptor M3 | EC50 | = | 16218.1 | nM | 4.79 | Partial agonist activity at C-terminal NanoLuc tagged human muscarinic M3 recept... | 37042802 |
| Muscarinic acetylcholine receptor M1 | EC50 | = | 34673.69 | nM | 4.46 | Partial agonist activity at N-terminal FLAG tagged/C-terminal NanoLuc tagged hum... | 37042802 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37042802 | 10.1021/acs.jnatprod.2c01079 | Muscarinic acetylcholine receptor M1 | 2 |
| 37042802 | 10.1021/acs.jnatprod.2c01079 | Muscarinic acetylcholine receptor M2 | 2 |
| 37042802 | 10.1021/acs.jnatprod.2c01079 | Muscarinic acetylcholine receptor M3 | 2 |
| 37042802 | 10.1021/acs.jnatprod.2c01079 | Muscarinic acetylcholine receptor M4 | 2 |
| 37042802 | 10.1021/acs.jnatprod.2c01079 | Muscarinic acetylcholine receptor M5 | 1 |
Data from ChEMBL 36 via Core Engine