Compound Detail
CHEMBL403592
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C[N+](C)(CCCC(O)(c1ccccc1)c1ccccc1)CCC[N+](C)(C)CCCC(O)(c1ccccc1)c1ccccc1.[I-].[I-]
Basic Information
| ChEMBL ID | CHEMBL403592 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RASOSRDDYBIKOY-UHFFFAOYSA-L |
| Parent Compound | CHEMBL1185266 |
| Active Moiety | CHEMBL1185266 |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
580.9
MW (Da)
6.96
ALogP
2
HBA
2
HBD
40.5
PSA (Ų)
0.14
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 5.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M1 CHEMBL216 | Ki | 5.14 | 5.14 | 7244.4 | 1 |
| Muscarinic acetylcholine receptor M5 CHEMBL2035 | Ki | 5.12 | 5.12 | 7585.8 | 1 |
| Muscarinic acetylcholine receptor M4 CHEMBL1821 | Ki | 4.95 | 4.95 | 11220.2 | 1 |
| Muscarinic acetylcholine receptor M2 CHEMBL211 | Ki | 4.92 | 4.92 | 12022.6 | 1 |
| Muscarinic acetylcholine receptor M3 CHEMBL245 | Ki | 4.91 | 4.91 | 12302.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M1 | Ki | = | 7244.36 | nM | 5.14 | Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor expres... | 18395442 |
| Muscarinic acetylcholine receptor M5 | Ki | = | 7585.78 | nM | 5.12 | Displacement of [3H]N-methylscopolamine from human muscarinic M5 receptor expres... | 18395442 |
| Muscarinic acetylcholine receptor M4 | Ki | = | 11220.18 | nM | 4.95 | Displacement of [3H]N-methylscopolamine from human muscarinic M4 receptor expres... | 18395442 |
| Muscarinic acetylcholine receptor M2 | Ki | = | 12022.64 | nM | 4.92 | Displacement of [3H]N-methylscopolamine from human muscarinic M2 receptor expres... | 18395442 |
| Muscarinic acetylcholine receptor M3 | Ki | = | 12302.69 | nM | 4.91 | Displacement of [3H]N-methylscopolamine from human muscarinic M3 receptor expres... | 18395442 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18395442 | 10.1016/j.bmcl.2008.03.061 | Muscarinic acetylcholine receptor M1 | 1 |
| 18395442 | 10.1016/j.bmcl.2008.03.061 | Muscarinic acetylcholine receptor M2 | 1 |
| 18395442 | 10.1016/j.bmcl.2008.03.061 | Muscarinic acetylcholine receptor M3 | 1 |
| 18395442 | 10.1016/j.bmcl.2008.03.061 | Muscarinic acetylcholine receptor M4 | 1 |
| 18395442 | 10.1016/j.bmcl.2008.03.061 | Muscarinic acetylcholine receptor M5 | 1 |
Data from ChEMBL 36 via Core Engine