Compound Detail
CHEMBL254586
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Basic Information
| ChEMBL ID | CHEMBL254586 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HIEWUKRQZWTODT-UHFFFAOYSA-M |
| Parent Compound | CHEMBL1182612 |
| Active Moiety | CHEMBL1182612 |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
324.5
MW (Da)
4.33
ALogP
1
HBA
1
HBD
20.2
PSA (Ų)
0.78
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M1 CHEMBL216 | Ki | 6.7 | 6.7 | 199.5 | 1 |
| Muscarinic acetylcholine receptor M2 CHEMBL211 | Ki | 6.56 | 6.56 | 275.4 | 1 |
| Muscarinic acetylcholine receptor M3 CHEMBL245 | Ki | 6.56 | 6.56 | 275.4 | 1 |
| Muscarinic acetylcholine receptor M4 CHEMBL1821 | Ki | 6.54 | 6.54 | 288.4 | 1 |
| Muscarinic acetylcholine receptor M5 CHEMBL2035 | Ki | 6.15 | 6.15 | 708.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M1 | Ki | = | 199.53 | nM | 6.7 | Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor expres... | 18395442 |
| Muscarinic acetylcholine receptor M2 | Ki | = | 275.42 | nM | 6.56 | Displacement of [3H]N-methylscopolamine from human muscarinic M2 receptor expres... | 18395442 |
| Muscarinic acetylcholine receptor M3 | Ki | = | 275.42 | nM | 6.56 | Displacement of [3H]N-methylscopolamine from human muscarinic M3 receptor expres... | 18395442 |
| Muscarinic acetylcholine receptor M4 | Ki | = | 288.4 | nM | 6.54 | Displacement of [3H]N-methylscopolamine from human muscarinic M4 receptor expres... | 18395442 |
| Muscarinic acetylcholine receptor M5 | Ki | = | 707.95 | nM | 6.15 | Displacement of [3H]N-methylscopolamine from human muscarinic M5 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