Compound Detail
CHEMBL4083241
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
Basic Information
| ChEMBL ID | CHEMBL4083241 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NGYNSMZIHJNHSS-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
192.3
MW (Da)
1.35
ALogP
3
HBA
1
HBD
34.1
PSA (Ų)
0.78
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.8
EC50 1 meas. best 4.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907589 | Ki | 8.8 | 8.8 | 1.6 | 1 |
| Muscarinic acetylcholine receptor M1 CHEMBL216 | Ki | 5.0 | 5.0 | 10000.0 | 1 |
| Muscarinic acetylcholine receptor M3 CHEMBL245 | Ki | 5.0 | 5.0 | 10000.0 | 1 |
| Muscarinic acetylcholine receptor M2 CHEMBL211 | EC50 | 4.89 | 4.89 | 13000.0 | 1 |
| Muscarinic acetylcholine receptor M2 CHEMBL211 | Ki | 4.77 | 4.77 | 17000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha4/beta2 | Ki | = | 1.6 | nM | 8.8 | Displacement of [3H]cytisine from alpha4beta2 nAChR expressed in human recombina... | 29094937 |
| Muscarinic acetylcholine receptor M1 | Ki | = | 10000.0 | nM | 5.0 | Displacement of [3H]N-methyl-scopolamine bromide from human recombinant muscarin... | 29094937 |
| Muscarinic acetylcholine receptor M3 | Ki | = | 10000.0 | nM | 5.0 | Displacement of [3H]N-methyl-scopolamine bromide from human recombinant muscarin... | 29094937 |
| Muscarinic acetylcholine receptor M2 | EC50 | = | 13000.0 | nM | 4.89 | Agonist activity at human recombinant muscarinic M2 receptor co-expressed with G... | 29094937 |
| Muscarinic acetylcholine receptor M2 | Ki | = | 17000.0 | nM | 4.77 | 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 |
| 29094937 | 10.1021/acs.jmedchem.7b01113 | Neuronal acetylcholine receptor; alpha4/beta2 | 1 |
Data from ChEMBL 36 via Core Engine