Compound Detail
CHEMBL52203
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CC(C)S(=O)(=O)c1ccc(CC2CCN(C3CCN(C(=O)c4ccc(F)c5ccccc45)CC3)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL52203 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LBXFDRUJLUIFOC-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
536.7
MW (Da)
5.72
ALogP
4
HBA
0
HBD
57.7
PSA (Ų)
0.40
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M2 CHEMBL211 | Ki | 7.77 | 7.215 | 17.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M2 | Ki | = | 17.0 | nM | 7.77 | Binding affinity against cloned human muscarinic acetylcholine receptor M2. | 15026073 |
| Muscarinic acetylcholine receptor M2 | Ki | = | 221.0 | nM | 6.66 | Binding affinity for human Muscarinic acetylcholine receptor M2 | 12459007 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15026073 | 10.1016/j.bmcl.2004.01.033 | Muscarinic acetylcholine receptor M2 | 1 |
| 15026073 | 10.1016/j.bmcl.2004.01.033 | Muscarinic acetylcholine receptors; M1 & M2 | 1 |
| 15026073 | 10.1016/j.bmcl.2004.01.033 | Muscarinic acetylcholine receptors; M2 & M3 | 1 |
| 15026073 | 10.1016/j.bmcl.2004.01.033 | Muscarinic acetylcholine receptor M2 and M4 | 1 |
| 15026073 | 10.1016/j.bmcl.2004.01.033 | Muscarinic acetylcholine receptor M2 and M5 | 1 |
| 12459007 | 10.1021/jm0255163 | Muscarinic acetylcholine receptor M2 | 1 |
| 12459007 | 10.1021/jm0255163 | No relevant target | 1 |
| 12459007 | 10.1021/jm0255163 | Muscarinic acetylcholine receptors; M1 & M2 | 1 |
Data from ChEMBL 36 via Core Engine