Compound Detail
CHEMBL3093694
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Basic Information
| ChEMBL ID | CHEMBL3093694 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YYSVUGSYBLIZSW-ROUHBEFFSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
262.4
MW (Da)
1.83
ALogP
3
HBA
1
HBD
32.3
PSA (Ų)
0.82
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907596 | Ki | 7.01 | 7.01 | 96.9 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.7 | 5.7 | 2000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha4/beta2 | Ki | = | 96.9 | nM | 7.01 | Displacement of [3H]epibatidine from Sprague-Dawley rat brain alpha4beta2 nAChR ... | 24145137 |
| Unchecked | Ki | = | 2000.0 | nM | 5.7 | Displacement of [3H]epibatidine from calf adrenal alpha3beta4 nAChR after 90 min... | 24145137 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24145137 | 10.1016/j.bmc.2013.09.060 | Unchecked | 2 |
| 24145137 | 10.1016/j.bmc.2013.09.060 | Neuronal acetylcholine receptor subunit alpha-7 | 1 |
| 24145137 | 10.1016/j.bmc.2013.09.060 | Neuronal acetylcholine receptor; alpha4/beta2 | 1 |
Data from ChEMBL 36 via Core Engine