Compound Detail
CHEMBL58824
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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 | CHEMBL58824 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FMPNFDSPHNUFOS-LYTIHPTOSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
345.5
MW (Da)
4.42
ALogP
3
HBA
0
HBD
29.5
PSA (Ų)
0.55
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M4 CHEMBL1821 | Ki | 6.1 | 6.1 | 794.3 | 1 |
| Muscarinic acetylcholine receptor M3 CHEMBL245 | Ki | 6.1 | 6.1 | 794.3 | 1 |
| Muscarinic acetylcholine receptor M2 CHEMBL211 | Ki | 6.07 | 6.07 | 851.1 | 1 |
| Muscarinic acetylcholine receptor M1 CHEMBL216 | Ki | 5.59 | 5.59 | 2570.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M3 | Ki | = | 794.33 | nM | 6.1 | Binding affinity against human muscarine receptor (hM3) cloned in CHO cells | 12113806 |
| Muscarinic acetylcholine receptor M4 | Ki | = | 794.33 | nM | 6.1 | Binding affinity against human muscarine receptor (hM4) cloned in CHO cells | 12113806 |
| Muscarinic acetylcholine receptor M2 | Ki | = | 851.14 | nM | 6.07 | Binding affinity against human muscarine receptor (hM2) cloned in CHO cells | 12113806 |
| Muscarinic acetylcholine receptor M1 | Ki | = | 2570.4 | nM | 5.59 | Binding affinity against human muscarine receptor (hM1) 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