Compound Detail
CHEMBL328659
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CCCS(=O)(=O)N1CCC(N2CCC(C(=O)c3ccc([S+]([O-])c4ccc5c(c4)OCO5)cc3)CC2)CC1
Basic Information
| ChEMBL ID | CHEMBL328659 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NXYPHFVZCIXLQW-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
546.7
MW (Da)
3.68
ALogP
7
HBA
0
HBD
99.2
PSA (Ų)
0.37
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M2 CHEMBL211 | Ki | 7.46 | 7.46 | 34.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M2 | Ki | = | 34.8 | nM | 7.46 | Binding affinity at human cloned acetylcholine receptor M2 in CHO cells. | 11133078 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11133078 | 10.1016/s0960-894x(00)00553-9 | Muscarinic acetylcholine receptor M2 | 1 |
| 11133078 | 10.1016/s0960-894x(00)00553-9 | Muscarinic acetylcholine receptors; M1 & M2 | 1 |
| 11133078 | 10.1016/s0960-894x(00)00553-9 | Muscarinic acetylcholine receptors; M2 & M3 | 1 |
Data from ChEMBL 36 via Core Engine