Compound Detail
CHEMBL5285668
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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.O=C[O-].O=C[O-]
Basic Information
| ChEMBL ID | CHEMBL5285668 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RWBNAIVMMLTXPW-VHJJEESRSA-L |
| Parent Compound | CHEMBL5315497 |
| Active Moiety | CHEMBL5315497 |
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 6.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M4 CHEMBL1821 | EC50 | 6.28 | 6.28 | 524.8 | 1 |
| Muscarinic acetylcholine receptor M2 CHEMBL211 | EC50 | 6.27 | 6.27 | 537.0 | 1 |
| Muscarinic acetylcholine receptor M1 CHEMBL216 | EC50 | 5.76 | 5.76 | 1737.8 | 1 |
| Muscarinic acetylcholine receptor M3 CHEMBL245 | EC50 | 5.55 | 5.55 | 2818.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M4 | EC50 | = | 524.81 | nM | 6.28 | Partial agonist activity at N-terminal FLAG tagged/C-terminal NanoLuc tagged hum... | 37042802 |
| Muscarinic acetylcholine receptor M2 | EC50 | = | 537.03 | nM | 6.27 | Partial agonist activity at C-terminal NanoLuc tagged human muscarinic M2 recept... | 37042802 |
| Muscarinic acetylcholine receptor M1 | EC50 | = | 1737.8 | nM | 5.76 | Partial agonist activity at N-terminal FLAG tagged/C-terminal NanoLuc tagged hum... | 37042802 |
| Muscarinic acetylcholine receptor M3 | EC50 | = | 2818.38 | nM | 5.55 | Partial agonist activity at C-terminal NanoLuc tagged human muscarinic M3 recept... | 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