Compound Detail
CHEMBL70860
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C=C(c1ccc(S(=O)(=O)c2ccc(OC)cc2)cc1)C1CCN(C2CCN(C(=O)OCc3ccccc3)CC2)CC1
Basic Information
| ChEMBL ID | CHEMBL70860 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IJTZAYDMPFOINP-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
574.7
MW (Da)
6.05
ALogP
6
HBA
0
HBD
76.2
PSA (Ų)
0.33
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M2 CHEMBL211 | Ki | 9.35 | 9.35 | 0.4 | 2 |
| Muscarinic acetylcholine receptor M1 CHEMBL216 | Ki | 7.97 | 7.97 | 10.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M2 | Ki | = | 0.45 | nM | 9.35 | Binding affinity against Muscarinic acetylcholine receptor M2 stably expressed i... | 11055330 |
| Muscarinic acetylcholine receptor M2 | Ki | = | 0.4498 | nM | 9.35 | Binding affinity to muscarinic M2 receptor | 17289384 |
| Muscarinic acetylcholine receptor M1 | Ki | = | 10.79 | nM | 7.97 | Binding affinity to muscarinic M1 receptor | 17289384 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11055330 | 10.1016/s0960-894x(00)00457-1 | Muscarinic acetylcholine receptor M2 | 1 |
| 11055330 | 10.1016/s0960-894x(00)00457-1 | Muscarinic acetylcholine receptors; M1 & M2 | 1 |
| 11055330 | 10.1016/s0960-894x(00)00457-1 | Muscarinic acetylcholine receptors; M2 & M3 | 1 |
| 17289384 | 10.1016/j.bmcl.2007.01.058 | Muscarinic acetylcholine receptor M1 | 1 |
| 17289384 | 10.1016/j.bmcl.2007.01.058 | Muscarinic acetylcholine receptor M2 | 1 |
| 17289384 | 10.1016/j.bmcl.2007.01.058 | Muscarinic acetylcholine receptors; M1 & M2 | 1 |
Data from ChEMBL 36 via Core Engine