Compound Detail
CHEMBL561469
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Basic Information
| ChEMBL ID | CHEMBL561469 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ABBQLVQJXBDEIM-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
359.6
MW (Da)
3.38
ALogP
3
HBA
0
HBD
32.8
PSA (Ų)
0.77
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.68
Ki 1 meas. best 7.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuronal acetylcholine receptor subunit alpha-7 CHEMBL4980 | Ki | 7.48 | 7.48 | 33.0 | 1 |
| Neuronal acetylcholine receptor subunit alpha-3 CHEMBL3068 | IC50 | 5.68 | 5.68 | 2090.0 | 1 |
| Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907596 | IC50 | 5.15 | 5.15 | 7120.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuronal acetylcholine receptor subunit alpha-7 | Ki | = | 33.0 | nM | 7.48 | Displacement of [125I]BTX from rat alpha7 nAChR expressed in rat GH4C1 cells | 19576766 |
| Neuronal acetylcholine receptor subunit alpha-3 | IC50 | = | 2090.0 | nM | 5.68 | Displacement of [3H]epibatidine from alpha3 nAChR in human IMR32 cells | 19576766 |
| Neuronal acetylcholine receptor; alpha4/beta2 | IC50 | = | 7120.0 | nM | 5.15 | Displacement of L-[3H]Nicotine from alpha4beta2 nAChR in rat brain homogenate by... | 19576766 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19576766 | 10.1016/j.bmcl.2009.06.059 | Neuronal acetylcholine receptor subunit alpha-7 | 2 |
| 19576766 | 10.1016/j.bmcl.2009.06.059 | Neuronal acetylcholine receptor; alpha4/beta2 | 1 |
| 19576766 | 10.1016/j.bmcl.2009.06.059 | Neuronal acetylcholine receptor subunit alpha-3 | 1 |
| 19576766 | 10.1016/j.bmcl.2009.06.059 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine