Compound Detail
CHEMBL176171
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Basic Information
| ChEMBL ID | CHEMBL176171 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HZRJVZGFTVHZGZ-INIZCTEOSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
290.4
MW (Da)
3.05
ALogP
3
HBA
0
HBD
25.4
PSA (Ų)
0.59
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 9.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907596 | Ki | 9.02 | 9.02 | 0.9 | 1 |
| Unchecked CHEMBL612545 | Ki | 8.38 | 6.5033 | 4.2 | 3 |
| Neuronal acetylcholine receptor; alpha3/beta2 CHEMBL2109234 | Ki | 7.85 | 7.85 | 14.0 | 1 |
| Neuronal acetylcholine receptor; alpha3/beta4 CHEMBL1907593 | Ki | 4.06 | 4.06 | 88000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha4/beta2 | Ki | = | 0.95 | nM | 9.02 | Inhibition of [3H]epibatidine binding to rat Nicotinic acetylcholine receptor al... | 15771418 |
| Unchecked | Ki | = | 4.2 | nM | 8.38 | Inhibition of [3H]epibatidine binding to Nicotinic acetylcholine receptor alpha2... | 15771418 |
| Neuronal acetylcholine receptor; alpha3/beta2 | Ki | = | 14.0 | nM | 7.85 | Inhibition of [3H]epibatidine binding to Nicotinic acetylcholine receptor alpha3... | 15771418 |
| Unchecked | Ki | = | 2000.0 | nM | 5.7 | Inhibition of [3H]epibatidine binding to Nicotinic acetylcholine receptor alpha4... | 15771418 |
| Unchecked | Ki | = | 3700.0 | nM | 5.43 | Inhibition of [3H]epibatidine binding to Nicotinic acetylcholine receptor alpha2... | 15771418 |
| Neuronal acetylcholine receptor; alpha3/beta4 | Ki | = | 88000.0 | nM | 4.06 | 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 |
Data from ChEMBL 36 via Core Engine