Compound Detail
CHEMBL1209123
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Basic Information
| ChEMBL ID | CHEMBL1209123 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RNSCSPHAHBCEIN-QLBUYTCSSA-N |
| Parent Compound | CHEMBL1229181 |
| Active Moiety | CHEMBL1229181 |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
296.4
MW (Da)
2.83
ALogP
4
HBA
2
HBD
54.4
PSA (Ų)
0.91
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.3
Ki 2 meas. best 8.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha3/beta4 CHEMBL1907594 | Ki | 8.68 | 8.68 | 2.1 | 1 |
| Unchecked CHEMBL612545 | Ki | 8.5 | 8.5 | 3.1 | 1 |
| Unchecked CHEMBL612545 | EC50 | 8.3 | 8.3 | 5.0 | 1 |
| Neuronal acetylcholine receptor; alpha3/beta4 CHEMBL1907594 | EC50 | 7.79 | 7.79 | 16.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha3/beta4 | Ki | = | 2.1 | nM | 8.68 | Displacement of [3H]epibatidine from alpha3beta4 nicotinic receptor expressed in... | 20663668 |
| Unchecked | Ki | = | 3.15 | nM | 8.5 | Displacement of [3H]epibatidine from alpha6/4beta4 nicotinic receptor expressed ... | 20663668 |
| Unchecked | EC50 | = | 5.0 | nM | 8.3 | Agonist activity at human alpha6/4beta4 nicotinic receptor expressed in human HE... | 20663668 |
| Neuronal acetylcholine receptor; alpha3/beta4 | EC50 | = | 16.3 | nM | 7.79 | 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