Compound Detail
CHEMBL96828
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Basic Information
| ChEMBL ID | CHEMBL96828 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DXMUMJDAIAZCTE-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
276.4
MW (Da)
4.05
ALogP
2
HBA
1
HBD
24.9
PSA (Ų)
0.89
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907596 | Ki | 8.32 | 8.32 | 4.8 | 1 |
| Neuronal acetylcholine receptor; alpha3/beta2 CHEMBL2109234 | Ki | 6.33 | 6.33 | 468.0 | 1 |
| Neuronal acetylcholine receptor subunit alpha-7 CHEMBL4980 | Ki | 4.8 | 4.8 | 15980.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha4/beta2 | Ki | = | 4.8 | nM | 8.32 | Binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 using [3H... | 14611837 |
| Neuronal acetylcholine receptor; alpha3/beta2 | Ki | = | 468.0 | nM | 6.33 | Binding affinity towards alpha3-beta4 subtype of neuronal nicotinic acetylcholin... | 14611837 |
| Neuronal acetylcholine receptor subunit alpha-7 | Ki | = | 15980.0 | nM | 4.8 | Binding affinity towards Nicotinic acetylcholine receptor alpha-7 using [3H]-MLA... | 14611837 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14611837 | 10.1016/s0960-894x(03)00594-8 | Neuronal acetylcholine receptor; alpha4/beta2 | 1 |
| 14611837 | 10.1016/s0960-894x(03)00594-8 | Neuronal acetylcholine receptor; alpha3/beta2 | 1 |
| 14611837 | 10.1016/s0960-894x(03)00594-8 | Neuronal acetylcholine receptor subunit alpha-7 | 1 |
Data from ChEMBL 36 via Core Engine