Compound Detail
CHEMBL175428
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Basic Information
| ChEMBL ID | CHEMBL175428 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AYYXJYPIJMOLEL-ZDUSSCGKSA-N |
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
246.3
MW (Da)
0.90
ALogP
4
HBA
1
HBD
45.6
PSA (Ų)
0.80
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 9.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907596 | Ki | 9.03 | 9.03 | 0.9 | 1 |
| Unchecked CHEMBL612545 | Ki | 8.51 | 7.1475 | 3.1 | 4 |
| Neuronal acetylcholine receptor; alpha3/beta2 CHEMBL2109234 | Ki | 8.15 | 8.15 | 7.1 | 1 |
| Neuronal acetylcholine receptor; alpha3/beta4 CHEMBL1907593 | Ki | 4.64 | 4.64 | 23000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha4/beta2 | Ki | = | 0.93 | nM | 9.03 | Inhibition of [3H]epibatidine binding to rat Nicotinic acetylcholine receptor al... | 15771418 |
| Unchecked | Ki | = | 3.1 | nM | 8.51 | Displacement of [3H]epibatidine from nAChR in rat cerebral cortex | 19006672 |
| Unchecked | Ki | = | 3.4 | nM | 8.47 | Inhibition of [3H]epibatidine binding to Nicotinic acetylcholine receptor alpha2... | 15771418 |
| Neuronal acetylcholine receptor; alpha3/beta2 | Ki | = | 7.1 | nM | 8.15 | Inhibition of [3H]epibatidine binding to Nicotinic acetylcholine receptor alpha3... | 15771418 |
| Unchecked | Ki | = | 1300.0 | nM | 5.89 | Inhibition of [3H]epibatidine binding to Nicotinic acetylcholine receptor alpha4... | 15771418 |
| Unchecked | Ki | = | 1900.0 | nM | 5.72 | Inhibition of [3H]epibatidine binding to Nicotinic acetylcholine receptor alpha2... | 15771418 |
| Neuronal acetylcholine receptor; alpha3/beta4 | Ki | = | 23000.0 | nM | 4.64 | Inhibition of [3H]epibatidine binding to rat Nicotinic acetylcholine receptor al... | 15771418 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15771418 | 10.1021/jm0492406 | Unchecked | 4 |
| 15771418 | 10.1021/jm0492406 | Neuronal acetylcholine receptor; alpha3/beta2 | 1 |
| 15771418 | 10.1021/jm0492406 | Neuronal acetylcholine receptor; alpha3/beta4 | 1 |
| 15771418 | 10.1021/jm0492406 | Neuronal acetylcholine receptor; alpha4/beta2 | 1 |
| 19006672 | 10.1016/j.bmc.2008.10.045 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine