Compound Detail
CHEMBL3318891
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Basic Information
| ChEMBL ID | CHEMBL3318891 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AQNSDLTWMQUQMA-UWVGGRQHSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
165.2
MW (Da)
1.20
ALogP
2
HBA
0
HBD
12.5
PSA (Ų)
0.58
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.0
Ki 1 meas. best 4.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907596 | Ki | 4.52 | 4.52 | 30000.0 | 1 |
| Nicotinic acetylcholine receptor alpha-4/beta-2 CHEMBL3301382 | IC50 | 4.0 | 4.0 | 100000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha4/beta2 | Ki | = | 30000.0 | nM | 4.52 | Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293... | 25050162 |
| Nicotinic acetylcholine receptor alpha-4/beta-2 | IC50 | = | 100000.0 | nM | 4.0 | Antagonist activity at mouse alpha4beta2 nAChR transfected in HEK293 cells by FL... | 25050162 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25050162 | 10.1021/ml500094c | Neuronal acetylcholine receptor; alpha3/beta4 | 2 |
| 25050162 | 10.1021/ml500094c | Neuronal acetylcholine receptor; alpha4/beta2 | 1 |
| 25050162 | 10.1021/ml500094c | Neuronal acetylcholine receptor; alpha4/beta4 | 1 |
| 25050162 | 10.1021/ml500094c | Nicotinic acetylcholine receptor alpha-4/beta-2 | 1 |
Data from ChEMBL 36 via Core Engine