Compound Detail
CHEMBL332703
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COc1ccc(S(=O)(=O)c2ccc(C3(C4CCN(C5CCN(C(=O)c6cccc(C)c6N)CC5)CC4)OCCO3)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL332703 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AEYQIDXHXHKLQR-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
3
PK Parameters
6
Publications
0
Known Names
Molecular Properties
619.8
MW (Da)
4.64
ALogP
8
HBA
1
HBD
111.4
PSA (Ų)
0.38
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 9.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M2 CHEMBL309 | Ki | 9.41 | 9.41 | 0.4 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1572.0 | ng.hr.mL-1 | - |
| F | 80.0 | % | Rattus norvegicus |
| F | 15.0 | % | Macaca fascicularis |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M2 | Ki | = | 0.39 | nM | 9.41 | Binding affinity towards Muscarinic acetylcholine receptor M2 | 12419388 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12419388 | 10.1016/s0960-894x(02)00742-4 | Rattus norvegicus | 5 |
| 12419388 | 10.1016/s0960-894x(02)00742-4 | ADMET | 3 |
| 12419388 | 10.1016/s0960-894x(02)00742-4 | Muscarinic acetylcholine receptor M2 | 1 |
| 12419388 | 10.1016/s0960-894x(02)00742-4 | Muscarinic receptor M1 and M2 | 1 |
| 12419388 | 10.1016/s0960-894x(02)00742-4 | Muscarinic receptor M2 and M3 | 1 |
| 12419388 | 10.1016/s0960-894x(02)00742-4 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine