Compound Detail
CHEMBL62858
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Basic Information
| ChEMBL ID | CHEMBL62858 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GQVTUDRXPMPVRX-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
316.1
MW (Da)
1.16
ALogP
3
HBA
1
HBD
34.0
PSA (Ų)
0.73
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 10.44
Ki 1 meas. best 10.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907596 | Ki | 10.77 | 10.77 | 0.0 | 1 |
| Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907589 | EC50 | 10.44 | 10.44 | 0.0 | 1 |
| Neuronal acetylcholine receptor; alpha3/beta4 CHEMBL1907593 | EC50 | 9.26 | 9.26 | 0.6 | 1 |
| Acetylcholine receptor; alpha1/beta1/delta/gamma CHEMBL1907588 | EC50 | 7.35 | 7.35 | 45.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha4/beta2 | Ki | = | 0.01698 | nM | 10.77 | In vitro binding affinity towards (alpha-4)2(beta-2)3 neuronal nicotinic acetylc... | 12747776 |
| Neuronal acetylcholine receptor; alpha4/beta2 | EC50 | = | 0.036 | nM | 10.44 | Change in membrane potential in K-177 cells expressing acetylcholine central neu... | 15686946 |
| Neuronal acetylcholine receptor; alpha3/beta4 | EC50 | = | 0.55 | nM | 9.26 | Effective concentration in KXalpha-3-beta-4R2 cells expressing rat nicotinic ace... | 15686946 |
| Acetylcholine receptor; alpha1/beta1/delta/gamma | EC50 | = | 45.0 | nM | 7.35 | Change in membrane potential in TE-671 cells expressing acetylcholine neuromuscu... | 15686946 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15686946 | 10.1016/j.bmcl.2004.11.073 | Neuronal acetylcholine receptor; alpha3/beta4 | 3 |
| 15686946 | 10.1016/j.bmcl.2004.11.073 | Neuronal acetylcholine receptor; alpha4/beta2 | 3 |
| 15686946 | 10.1016/j.bmcl.2004.11.073 | Acetylcholine receptor; alpha1/beta1/delta/gamma | 2 |
| 12747776 | 10.1021/jm020859m | Neuronal acetylcholine receptor; alpha4/beta2 | 1 |
Data from ChEMBL 36 via Core Engine