Compound Detail
CHEMBL2164663
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Basic Information
| ChEMBL ID | CHEMBL2164663 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VKYSIJWKGXVHKX-UHFFFAOYSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
336.3
MW (Da)
4.51
ALogP
2
HBA
1
HBD
24.9
PSA (Ų)
0.64
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.4
Ki 2 meas. best 9.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907589 | Ki | 9.36 | 9.36 | 0.4 | 1 |
| Unchecked CHEMBL612545 | Ki | 9.36 | 9.36 | 0.4 | 1 |
| Neuronal acetylcholine receptor subunit alpha-7 CHEMBL4980 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
| Neuronal acetylcholine receptor; alpha3/beta4 CHEMBL1907593 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
| Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907596 | IC50 | 5.22 | 5.22 | 6000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 0.44 | nM | 9.36 | Displacement of [3H]epibatidine from rat cerebral cortex alpha4beta2* nAChR incu... | 22742586 |
| Neuronal acetylcholine receptor; alpha4/beta2 | Ki | = | 0.44 | nM | 9.36 | Inhibition Assay: The Ki values for the inhibition of [3H]epibatidine binding at... | - |
| Neuronal acetylcholine receptor subunit alpha-7 | IC50 | = | 4000.0 | nM | 5.4 | Antagonist activity at rat alpha7 nAChR expressed in Xenopus laevis oocytes asse... | 22742586 |
| Neuronal acetylcholine receptor; alpha3/beta4 | IC50 | = | 5000.0 | nM | 5.3 | Antagonist activity at rat alpha3beta4 nAChR expressed in Xenopus laevis oocytes... | 22742586 |
| Neuronal acetylcholine receptor; alpha4/beta2 | IC50 | = | 6000.0 | nM | 5.22 | Antagonist activity at rat alpha4beta2 nAChR expressed in Xenopus laevis oocytes... | 22742586 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22742586 | 10.1021/jm300575y | Mus musculus | 6 |
| 22742586 | 10.1021/jm300575y | Neuronal acetylcholine receptor subunit alpha-7 | 4 |
| 22742586 | 10.1021/jm300575y | Neuronal acetylcholine receptor; alpha3/beta4 | 3 |
| 22742586 | 10.1021/jm300575y | Neuronal acetylcholine receptor; alpha4/beta2 | 3 |
| 22742586 | 10.1021/jm300575y | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine