Compound Detail
CHEMBL5287159
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CC(C)(CN1C(=O)c2cccc3cccc(c23)C1=O)C[N+](C)(C)CCCCCC[n+]1c[nH]c(CC2COC(=O)C2)c1.O=C[O-].O=C[O-]
Basic Information
| ChEMBL ID | CHEMBL5287159 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NVGQZXVHUJLLJB-UHFFFAOYSA-M |
| Parent Compound | CHEMBL5315392 |
| Active Moiety | CHEMBL5315392 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
560.7
MW (Da)
4.52
ALogP
4
HBA
1
HBD
83.3
PSA (Ų)
0.11
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M2 CHEMBL211 | EC50 | 6.6 | 6.6 | 251.2 | 1 |
| Muscarinic acetylcholine receptor M1 CHEMBL216 | EC50 | 6.6 | 6.6 | 251.2 | 1 |
| Muscarinic acetylcholine receptor M4 CHEMBL1821 | EC50 | 5.58 | 5.58 | 2630.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M1 | EC50 | = | 251.19 | nM | 6.6 | Partial agonist activity at N-terminal FLAG tagged/C-terminal NanoLuc tagged hum... | 37042802 |
| Muscarinic acetylcholine receptor M2 | EC50 | = | 251.19 | nM | 6.6 | Partial agonist activity at C-terminal NanoLuc tagged human muscarinic M2 recept... | 37042802 |
| Muscarinic acetylcholine receptor M4 | EC50 | = | 2630.27 | nM | 5.58 | 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 M4 | 2 |
| 37042802 | 10.1021/acs.jnatprod.2c01079 | Muscarinic acetylcholine receptor M5 | 2 |
| 37042802 | 10.1021/acs.jnatprod.2c01079 | Muscarinic acetylcholine receptor M3 | 1 |
Data from ChEMBL 36 via Core Engine