Compound Detail
CHEMBL70464
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COc1ccc([S+]([O-])c2ccc(C(N3CCN(C4CCCCC4)CC3)C(F)(F)F)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL70464 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IABCBMLUYJFQMB-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
480.6
MW (Da)
5.42
ALogP
4
HBA
0
HBD
38.8
PSA (Ų)
0.52
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M2 CHEMBL211 | Ki | 8.3 | 8.3 | 5.0 | 1 |
| Muscarinic acetylcholine receptor M1 CHEMBL216 | Ki | 7.64 | 7.64 | 23.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M2 | Ki | = | 5.0 | nM | 8.3 | Binding affinity towards the cloned human Muscarinic acetylcholine receptor M2 | 11055332 |
| Muscarinic acetylcholine receptor M1 | Ki | = | 23.0 | nM | 7.64 | Binding affinity towards the cloned human Muscarinic acetylcholine receptor M1 | 11055332 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11055332 | 10.1016/s0960-894x(00)00438-8 | Muscarinic acetylcholine receptor M1 | 1 |
| 11055332 | 10.1016/s0960-894x(00)00438-8 | Muscarinic acetylcholine receptor M2 | 1 |
| 11055332 | 10.1016/s0960-894x(00)00438-8 | Muscarinic acetylcholine receptors; M1 & M2 | 1 |
Data from ChEMBL 36 via Core Engine