Compound Detail
CHEMBL12354
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COC(=O)CSc1ccc(CC2CCN(C3CCN(C(=O)c4cccc5ccc(F)cc45)CC3)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL12354 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PXUGFEOPGURFJL-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
534.7
MW (Da)
5.80
ALogP
5
HBA
0
HBD
49.9
PSA (Ų)
0.28
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M2 CHEMBL211 | Ki | 8.37 | 8.37 | 4.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M2 | Ki | = | 4.3 | nM | 8.37 | Binding affinity against muscarinic acetylcholine receptor M2 stably expressed i... | 11909724 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11909724 | 10.1016/s0960-894x(02)00096-3 | Muscarinic acetylcholine receptor M2 | 1 |
| 11909724 | 10.1016/s0960-894x(02)00096-3 | Muscarinic acetylcholine receptors; M1 & M2 | 1 |
| 11909724 | 10.1016/s0960-894x(02)00096-3 | Muscarinic acetylcholine receptors; M2 & M3 | 1 |
| 11909724 | 10.1016/s0960-894x(02)00096-3 | Muscarinic acetylcholine receptor M2 and M4 | 1 |
| 11909724 | 10.1016/s0960-894x(02)00096-3 | Muscarinic acetylcholine receptor M2 and M5 | 1 |
Data from ChEMBL 36 via Core Engine