Compound Detail
CHEMBL172272
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C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](CCCN3CCC(N4CCCCC4)CC3)[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL172272 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LPTBHUFJWMXONX-NAAPSUTFSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
416.6
MW (Da)
4.72
ALogP
4
HBA
0
HBD
32.8
PSA (Ų)
0.61
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M1 CHEMBL216 | Ki | 6.51 | 6.51 | 312.0 | 1 |
| Muscarinic acetylcholine receptor M2 CHEMBL211 | Ki | 6.19 | 6.19 | 650.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M1 | Ki | = | 312.0 | nM | 6.51 | Binding affinity towards human muscarinic M1 receptor in CHO-KI cells using [3H]... | 10206558 |
| Muscarinic acetylcholine receptor M2 | Ki | = | 650.0 | nM | 6.19 | Binding affinity towards human muscarinic M2 receptor in CHO-KI cells using [3H]... | 10206558 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10206558 | 10.1016/s0960-894x(99)00101-8 | Muscarinic acetylcholine receptor M1 | 1 |
| 10206558 | 10.1016/s0960-894x(99)00101-8 | Muscarinic acetylcholine receptor M2 | 1 |
Data from ChEMBL 36 via Core Engine