Compound Detail
CHEMBL402282
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C[N+]1(CCCC(O)(c2ccccc2)c2ccccc2)CCN(CCCC(O)(c2ccccc2)c2ccccc2)CC1.[I-]
Basic Information
| ChEMBL ID | CHEMBL402282 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XENYNIAITLJGFI-UHFFFAOYSA-M |
| Parent Compound | CHEMBL1185248 |
| Active Moiety | CHEMBL1185248 |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
549.8
MW (Da)
6.18
ALogP
3
HBA
2
HBD
43.7
PSA (Ų)
0.21
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 5.91
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M4 CHEMBL1821 | Ki | 5.91 | 5.91 | 1230.3 | 1 |
| Muscarinic acetylcholine receptor M5 CHEMBL2035 | Ki | 5.81 | 5.81 | 1548.8 | 1 |
| Muscarinic acetylcholine receptor M2 CHEMBL211 | Ki | 5.64 | 5.64 | 2290.9 | 1 |
| Muscarinic acetylcholine receptor M3 CHEMBL245 | Ki | 5.26 | 5.26 | 5495.4 | 1 |
| Muscarinic acetylcholine receptor M1 CHEMBL216 | Ki | 5.15 | 5.15 | 7079.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M4 | Ki | = | 1230.27 | nM | 5.91 | Displacement of [3H]N-methylscopolamine from human muscarinic M4 receptor expres... | 18395442 |
| Muscarinic acetylcholine receptor M5 | Ki | = | 1548.82 | nM | 5.81 | Displacement of [3H]N-methylscopolamine from human muscarinic M5 receptor expres... | 18395442 |
| Muscarinic acetylcholine receptor M2 | Ki | = | 2290.87 | nM | 5.64 | Displacement of [3H]N-methylscopolamine from human muscarinic M2 receptor expres... | 18395442 |
| Muscarinic acetylcholine receptor M3 | Ki | = | 5495.41 | nM | 5.26 | Displacement of [3H]N-methylscopolamine from human muscarinic M3 receptor expres... | 18395442 |
| Muscarinic acetylcholine receptor M1 | Ki | = | 7079.46 | nM | 5.15 | Displacement of [3H]N-methylscopolamine from human muscarinic M1 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