Compound Detail
CHEMBL4099673
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Basic Information
| ChEMBL ID | CHEMBL4099673 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BFWLEZJNBVFENH-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
192.3
MW (Da)
1.21
ALogP
3
HBA
1
HBD
34.1
PSA (Ų)
0.78
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.7
EC50 1 meas. best 4.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907589 | Ki | 6.7 | 6.7 | 200.0 | 1 |
| Muscarinic acetylcholine receptor M2 CHEMBL211 | Ki | 4.96 | 4.96 | 11000.0 | 1 |
| Muscarinic acetylcholine receptor M1 CHEMBL216 | Ki | 4.75 | 4.75 | 18000.0 | 1 |
| Muscarinic acetylcholine receptor M2 CHEMBL211 | EC50 | 4.54 | 4.54 | 29000.0 | 1 |
| Muscarinic acetylcholine receptor M3 CHEMBL245 | Ki | 4.44 | 4.44 | 36000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha4/beta2 | Ki | = | 200.0 | nM | 6.7 | Displacement of [3H]cytisine from alpha4beta2 nAChR expressed in human recombina... | 29094937 |
| Muscarinic acetylcholine receptor M2 | Ki | = | 11000.0 | nM | 4.96 | Displacement of [3H]N-methyl-scopolamine bromide from human recombinant muscarin... | 29094937 |
| Muscarinic acetylcholine receptor M1 | Ki | = | 18000.0 | nM | 4.75 | Displacement of [3H]N-methyl-scopolamine bromide from human recombinant muscarin... | 29094937 |
| Muscarinic acetylcholine receptor M2 | EC50 | = | 29000.0 | nM | 4.54 | Agonist activity at human recombinant muscarinic M2 receptor co-expressed with G... | 29094937 |
| Muscarinic acetylcholine receptor M3 | Ki | = | 36000.0 | nM | 4.44 | 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