Compound Detail
CHEMBL404866
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Cl.Cl.OC(CCCN1CCN(CCCC(O)(c2ccccc2)c2ccccc2)CC1)(c1ccccc1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL404866 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZXONLUAUCNXHRY-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1185287 |
| Active Moiety | CHEMBL1185287 |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
534.7
MW (Da)
6.04
ALogP
4
HBA
2
HBD
46.9
PSA (Ų)
0.23
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 4.65
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M4 CHEMBL1821 | Ki | 4.65 | 4.65 | 22387.2 | 1 |
| Muscarinic acetylcholine receptor M5 CHEMBL2035 | Ki | 4.63 | 4.63 | 23442.3 | 1 |
| Muscarinic acetylcholine receptor M3 CHEMBL245 | Ki | 4.06 | 4.06 | 87096.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M4 | Ki | = | 22387.21 | nM | 4.65 | Displacement of [3H]N-methylscopolamine from human muscarinic M4 receptor expres... | 18395442 |
| Muscarinic acetylcholine receptor M5 | Ki | = | 23442.29 | nM | 4.63 | Displacement of [3H]N-methylscopolamine from human muscarinic M5 receptor expres... | 18395442 |
| Muscarinic acetylcholine receptor M3 | Ki | = | 87096.36 | nM | 4.06 | 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