Compound Detail
CHEMBL1209306
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Basic Information
| ChEMBL ID | CHEMBL1209306 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KWNYBMLEHRLLBS-MWFUWWJRSA-N |
| Parent Compound | CHEMBL1229194 |
| Active Moiety | CHEMBL1229194 |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
323.4
MW (Da)
2.22
ALogP
4
HBA
2
HBD
77.2
PSA (Ų)
0.90
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.42
EC50 1 meas. best 7.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha3/beta4 CHEMBL1907594 | Ki | 8.42 | 8.42 | 3.8 | 1 |
| Unchecked CHEMBL612545 | Ki | 7.9 | 7.9 | 12.5 | 1 |
| Neuronal acetylcholine receptor; alpha3/beta4 CHEMBL1907594 | EC50 | 7.43 | 7.43 | 36.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha3/beta4 | Ki | = | 3.79 | nM | 8.42 | Displacement of [3H]epibatidine from alpha3beta4 nicotinic receptor expressed in... | 20663668 |
| Unchecked | Ki | = | 12.5 | nM | 7.9 | Displacement of [3H]epibatidine from alpha6/4beta4 nicotinic receptor expressed ... | 20663668 |
| Neuronal acetylcholine receptor; alpha3/beta4 | EC50 | = | 36.8 | nM | 7.43 | Agonist activity at alpha3beta4 nicotinic receptor expressed in human HEK cells ... | 20663668 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20663668 | 10.1016/j.bmcl.2010.06.142 | Neuronal acetylcholine receptor; alpha3/beta4 | 3 |
| 20663668 | 10.1016/j.bmcl.2010.06.142 | Unchecked | 3 |
| 20663668 | 10.1016/j.bmcl.2010.06.142 | Neuronal acetylcholine receptor; alpha4/beta2 | 1 |
| 20663668 | 10.1016/j.bmcl.2010.06.142 | Neuronal acetylcholine receptor subunit alpha-7 | 1 |
| 20663668 | 10.1016/j.bmcl.2010.06.142 | Acetylcholine receptor; alpha1/beta1/delta/gamma | 1 |
Data from ChEMBL 36 via Core Engine