Compound Detail
CHEMBL238452
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Basic Information
| ChEMBL ID | CHEMBL238452 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XHYQJTGLPJMMEB-WPRPVWTQSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
175.2
MW (Da)
0.49
ALogP
3
HBA
1
HBD
28.2
PSA (Ų)
0.67
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 5.57
Ki 2 meas. best 9.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 9.15 | 9.15 | 0.7 | 2 |
| Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907589 | EC50 | 5.57 | 5.56 | 2691.5 | 2 |
| Neuronal acetylcholine receptor; alpha3/beta4 CHEMBL1907594 | EC50 | 5.01 | 5.01 | 9700.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 0.7 | nM | 9.15 | Displacement of [3H]cytisine from neuronal nicotinic acetylcholine receptor in r... | 17929796 |
| Unchecked | Ki | = | 0.7079 | nM | 9.15 | Displacement of [3H]cytisine from neuronal nicotinic acetylcholine receptor in r... | 17929796 |
| Neuronal acetylcholine receptor; alpha4/beta2 | EC50 | = | 2691.53 | nM | 5.57 | Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 c... | 17929796 |
| Neuronal acetylcholine receptor; alpha4/beta2 | EC50 | = | 2800.0 | nM | 5.55 | Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 c... | 17929796 |
| Neuronal acetylcholine receptor; alpha3/beta4 | EC50 | = | 9700.0 | nM | 5.01 | Agonist activity at recombinant human alpha-3-beta-4 nAChR expressed in HEK293 c... | 17929796 |
| Neuronal acetylcholine receptor; alpha3/beta4 | EC50 | = | 9772.37 | nM | 5.01 | Agonist activity at recombinant human alpha-3-beta-4 nAChR expressed in HEK293 c... | 17929796 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17929796 | 10.1021/jm070755h | Neuronal acetylcholine receptor; alpha4/beta2 | 3 |
| 17929796 | 10.1021/jm070755h | Neuronal acetylcholine receptor; alpha3/beta4 | 3 |
| 17929796 | 10.1021/jm070755h | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine