Compound Detail
CHEMBL4092348
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Basic Information
| ChEMBL ID | CHEMBL4092348 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ITXDQFVXFTUZPE-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4117554 |
| Active Moiety | CHEMBL4117554 |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
180.3
MW (Da)
1.64
ALogP
1
HBA
1
HBD
20.2
PSA (Ų)
0.70
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 4.89
EC50 1 meas. best 5.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M2 CHEMBL211 | EC50 | 5.0 | 5.0 | 10000.0 | 1 |
| Muscarinic acetylcholine receptor M3 CHEMBL245 | Ki | 4.89 | 4.89 | 13000.0 | 1 |
| Muscarinic acetylcholine receptor M2 CHEMBL211 | Ki | 4.85 | 4.85 | 14000.0 | 1 |
| Muscarinic acetylcholine receptor M1 CHEMBL216 | Ki | 4.7 | 4.7 | 20000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M2 | EC50 | = | 10000.0 | nM | 5.0 | Agonist activity at human recombinant muscarinic M2 receptor co-expressed with G... | 29094937 |
| Muscarinic acetylcholine receptor M3 | Ki | = | 13000.0 | nM | 4.89 | Displacement of [3H]N-methyl-scopolamine bromide from human recombinant muscarin... | 29094937 |
| Muscarinic acetylcholine receptor M2 | Ki | = | 14000.0 | nM | 4.85 | Displacement of [3H]N-methyl-scopolamine bromide from human recombinant muscarin... | 29094937 |
| Muscarinic acetylcholine receptor M1 | Ki | = | 20000.0 | nM | 4.7 | Displacement of [3H]N-methyl-scopolamine bromide from human recombinant muscarin... | 29094937 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29094937 | 10.1021/acs.jmedchem.7b01113 | Muscarinic acetylcholine receptor M2 | 3 |
| 29094937 | 10.1021/acs.jmedchem.7b01113 | Muscarinic acetylcholine receptor M1 | 1 |
| 29094937 | 10.1021/acs.jmedchem.7b01113 | Muscarinic acetylcholine receptor M3 | 1 |
Data from ChEMBL 36 via Core Engine