Compound Detail
CHEMBL294663
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C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](C#C[C@H]3CCC[C@H](C)N3C)[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL294663 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RQPHVQRRFIQPNU-DEPSAMCGSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
343.5
MW (Da)
3.87
ALogP
3
HBA
0
HBD
29.5
PSA (Ų)
0.49
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M2 CHEMBL211 | Ki | 6.51 | 6.51 | 309.0 | 1 |
| Muscarinic acetylcholine receptor M4 CHEMBL1821 | Ki | 6.05 | 6.05 | 891.2 | 1 |
| Muscarinic acetylcholine receptor M1 CHEMBL216 | Ki | 5.49 | 5.49 | 3235.9 | 1 |
| Muscarinic acetylcholine receptor M3 CHEMBL245 | Ki | 5.48 | 5.48 | 3311.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M2 | Ki | = | 309.03 | nM | 6.51 | Binding affinity against human muscarine receptor (hM2) cloned in CHO cells | 12113806 |
| Muscarinic acetylcholine receptor M4 | Ki | = | 891.25 | nM | 6.05 | Binding affinity against human muscarine receptor (hM4) cloned in CHO cells | 12113806 |
| Muscarinic acetylcholine receptor M1 | Ki | = | 3235.94 | nM | 5.49 | Binding affinity against human muscarine receptor (hM1) cloned in CHO cells | 12113806 |
| Muscarinic acetylcholine receptor M3 | Ki | = | 3311.31 | nM | 5.48 | Binding affinity against human muscarine receptor (hM3) cloned in CHO cells | 12113806 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12113806 | 10.1016/s0960-894x(02)00315-3 | Muscarinic acetylcholine receptor M1 | 1 |
| 12113806 | 10.1016/s0960-894x(02)00315-3 | Muscarinic acetylcholine receptor M2 | 1 |
| 12113806 | 10.1016/s0960-894x(02)00315-3 | Muscarinic acetylcholine receptor M3 | 1 |
| 12113806 | 10.1016/s0960-894x(02)00315-3 | Muscarinic acetylcholine receptor M4 | 1 |
Data from ChEMBL 36 via Core Engine