Compound Detail
CHEMBL4644192
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
C[N@+]12CC[C@H](CC1)[C@@H](OC(=O)Nc1ccccc1-c1ccccc1)C2.O=C([O-])C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL4644192 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RTRVRBYWISDNTN-SQFUCIKYSA-N |
| Parent Compound | CHEMBL4651109 |
| Active Moiety | CHEMBL4651109 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
337.4
MW (Da)
4.14
ALogP
2
HBA
1
HBD
38.3
PSA (Ų)
0.85
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M3 CHEMBL245 | Ki | 9.77 | 9.77 | 0.2 | 1 |
| Muscarinic acetylcholine receptor M1 CHEMBL216 | Ki | 9.4 | 9.4 | 0.4 | 1 |
| Muscarinic acetylcholine receptor M2 CHEMBL211 | Ki | 8.77 | 8.77 | 1.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M3 | Ki | = | 0.17 | nM | 9.77 | Displacement of [3H]N-methylscopolamine from human muscarinic M3 receptor transi... | 32202101 |
| Muscarinic acetylcholine receptor M1 | Ki | = | 0.4 | nM | 9.4 | Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor transi... | 32202101 |
| Muscarinic acetylcholine receptor M2 | Ki | = | 1.7 | nM | 8.77 | Displacement of [3H]N-methylscopolamine from human muscarinic M2 receptor transi... | 32202101 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32202101 | 10.1021/acs.jmedchem.0c00297 | Muscarinic acetylcholine receptor M1 | 1 |
| 32202101 | 10.1021/acs.jmedchem.0c00297 | Muscarinic acetylcholine receptor M2 | 1 |
| 32202101 | 10.1021/acs.jmedchem.0c00297 | Muscarinic acetylcholine receptor M3 | 1 |
| 32202101 | 10.1021/acs.jmedchem.0c00297 | Muscarinic acetylcholine receptor M1 and M3 | 1 |
| 32202101 | 10.1021/acs.jmedchem.0c00297 | Muscarinic acetylcholine receptors; M2 & M3 | 1 |
Data from ChEMBL 36 via Core Engine