Compound Detail
CHEMBL21812
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C[N+]12CCC(CC1)[C@@H](OC(=O)[C@](O)(c1ccccc1)C1CCCCC1)C2.[I-]
Basic Information
| ChEMBL ID | CHEMBL21812 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PJUALTWRJIYAHC-LPOVJKNVSA-M |
| Parent Compound | CHEMBL1178341 |
| Active Moiety | CHEMBL1178341 |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
358.5
MW (Da)
3.24
ALogP
3
HBA
1
HBD
46.5
PSA (Ų)
0.66
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 11.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M1 CHEMBL2672 | Ki | 11.0 | 11.0 | 0.0 | 1 |
| Muscarinic acetylcholine receptor M1 CHEMBL276 | Ki | 10.7 | 10.7 | 0.0 | 1 |
| Muscarinic acetylcholine receptor M2 CHEMBL309 | Ki | 10.0 | 10.0 | 0.1 | 1 |
| Muscarinic acetylcholine receptor M3 CHEMBL5498 | Ki | 9.92 | 9.92 | 0.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M1 | Ki | = | 0.01 | nM | 11.0 | Binding affinity towards Muscarinic acetylcholine receptor M1 was determined in ... | 9016336 |
| Muscarinic acetylcholine receptor M1 | Ki | = | 0.02 | nM | 10.7 | Binding affinity towards rat Muscarinic acetylcholine receptor M1 was determined | 9016336 |
| Muscarinic acetylcholine receptor M2 | Ki | = | 0.1 | nM | 10.0 | Binding affinity towards rat Muscarinic acetylcholine receptor M2 was determined | 9016336 |
| Muscarinic acetylcholine receptor M3 | Ki | = | 0.12 | nM | 9.92 | Binding affinity towards Muscarinic acetylcholine receptor M3 was determined in ... | 9016336 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9016336 | 10.1021/jm960374w | Rattus norvegicus | 36 |
| 9016336 | 10.1021/jm960374w | ADMET | 16 |
| 9016336 | 10.1021/jm960374w | Muscarinic acetylcholine receptor M1 | 2 |
| 9016336 | 10.1021/jm960374w | Muscarinic acetylcholine receptor M2 | 1 |
| 9016336 | 10.1021/jm960374w | Muscarinic acetylcholine receptor M3 | 1 |
Data from ChEMBL 36 via Core Engine