Compound Detail
CHEMBL3603945
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Basic Information
| ChEMBL ID | CHEMBL3603945 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IDCKFOFDGKCPQY-JTQLQIEISA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
222.3
MW (Da)
1.56
ALogP
4
HBA
0
HBD
34.6
PSA (Ų)
0.77
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907596 | Ki | 6.59 | 6.59 | 255.0 | 1 |
| Neuronal acetylcholine receptor; alpha3/beta4 CHEMBL1907594 | Ki | 5.68 | 5.68 | 2100.0 | 1 |
| Neuronal acetylcholine receptor subunit alpha-7 CHEMBL4980 | Ki | 5.03 | 5.03 | 9400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha4/beta2 | Ki | = | 255.0 | nM | 6.59 | Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortex membranes b... | 26225816 |
| Neuronal acetylcholine receptor; alpha3/beta4 | Ki | = | 2100.0 | nM | 5.68 | Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in HEK293... | 26225816 |
| Neuronal acetylcholine receptor subunit alpha-7 | Ki | = | 9400.0 | nM | 5.03 | Displacement of [125I]]-alpha-bungarotoxin from alpha7 nAChR in rat hippocampus ... | 26225816 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26225816 | 10.1021/acs.jmedchem.5b00904 | Neuronal acetylcholine receptor; alpha4/beta2 | 1 |
| 26225816 | 10.1021/acs.jmedchem.5b00904 | Neuronal acetylcholine receptor subunit alpha-7 | 1 |
| 26225816 | 10.1021/acs.jmedchem.5b00904 | Neuronal acetylcholine receptor; alpha3/beta4 | 1 |
Data from ChEMBL 36 via Core Engine