Compound Detail
CHEMBL4460815
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Basic Information
| ChEMBL ID | CHEMBL4460815 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XQMFLUIVLXDXEJ-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
312.4
MW (Da)
2.02
ALogP
4
HBA
2
HBD
57.3
PSA (Ų)
0.91
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 11.0
EC50 1 meas. best 6.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907596 | Ki | 11.0 | 11.0 | 0.0 | 1 |
| Neuronal acetylcholine receptor; alpha3/beta4 CHEMBL1907594 | Ki | 7.09 | 7.09 | 81.0 | 1 |
| Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907589 | EC50 | 6.28 | 6.28 | 520.0 | 1 |
| Neuronal acetylcholine receptor subunit alpha-7 CHEMBL4980 | Ki | 4.48 | 4.48 | 33200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha4/beta2 | Ki | = | 0.01 | nM | 11.0 | Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cerebral cortex me... | 31299587 |
| Neuronal acetylcholine receptor; alpha3/beta4 | Ki | = | 81.0 | nM | 7.09 | Displacement of [3H]epibatidine from human alpha3beta4 nAChR transfected in HEK2... | 31299587 |
| Neuronal acetylcholine receptor; alpha4/beta2 | EC50 | = | 520.0 | nM | 6.28 | Agonist activity at human alpha4beta2 nAChR expressed in GH4C1 cells assessed as... | 31299587 |
| Neuronal acetylcholine receptor subunit alpha-7 | Ki | = | 33200.0 | nM | 4.48 | Displacement of [125I]alpha-bungarotoxin from alpha7nAChR in rat hippocampus mem... | 31299587 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31299587 | 10.1016/j.ejmech.2019.06.079 | Neuronal acetylcholine receptor; alpha4/beta2 | 3 |
| 31299587 | 10.1016/j.ejmech.2019.06.079 | Neuronal acetylcholine receptor; alpha3/beta4 | 3 |
| 31299587 | 10.1016/j.ejmech.2019.06.079 | Unchecked | 2 |
| 31299587 | 10.1016/j.ejmech.2019.06.079 | Neuronal acetylcholine receptor subunit alpha-7 | 1 |
Data from ChEMBL 36 via Core Engine