Compound Detail
CHEMBL2165439
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Basic Information
| ChEMBL ID | CHEMBL2165439 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BUNZDQWNBMVWLV-LBPRGKRZSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
277.3
MW (Da)
2.17
ALogP
5
HBA
2
HBD
59.3
PSA (Ų)
0.85
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha4/beta4 CHEMBL1907595 | Ki | 8.0 | 7.35 | 9.9 | 2 |
| Neuronal acetylcholine receptor; alpha2/beta4 CHEMBL1907590 | Ki | 7.52 | 7.52 | 30.3 | 1 |
| Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907596 | Ki | 7.31 | 7.31 | 49.0 | 1 |
| Neuronal acetylcholine receptor; alpha3/beta4 CHEMBL1907593 | Ki | 6.77 | 6.77 | 171.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 6.38 | 6.38 | 417.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha4/beta4 | Ki | = | 9.9 | nM | 8.0 | Displacement of [3H]epibatidine from rat alpha4beta4 nACHR | 22148173 |
| Neuronal acetylcholine receptor; alpha2/beta4 | Ki | = | 30.3 | nM | 7.52 | Displacement of [3H]epibatidine from rat alpha2beta4 nACHR | 22148173 |
| Neuronal acetylcholine receptor; alpha4/beta2 | Ki | = | 49.0 | nM | 7.31 | Displacement of [3H]epibatidine from rat alpha4beta2 nACHR | 22148173 |
| Neuronal acetylcholine receptor; alpha3/beta4 | Ki | = | 171.0 | nM | 6.77 | Displacement of [3H]epibatidine from rat alpha3beta4 nACHR | 22148173 |
| Neuronal acetylcholine receptor; alpha4/beta4 | Ki | = | 201.0 | nM | 6.7 | Displacement of [3H]epibatidine from rat alpha2beta2 nACHR | 22148173 |
| Unchecked | Ki | = | 417.0 | nM | 6.38 | Displacement of [3H]epibatidine from rat forebrain alpha4beta2* nACHR | 22148173 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22148173 | 10.1021/jm201301h | Unchecked | 2 |
| 22148173 | 10.1021/jm201301h | Neuronal acetylcholine receptor; alpha4/beta4 | 2 |
| 22148173 | 10.1021/jm201301h | Acetylcholine receptor; alpha1/beta1/delta/gamma | 1 |
| 22148173 | 10.1021/jm201301h | Neuronal acetylcholine receptor subunit alpha-7 | 1 |
| 22148173 | 10.1021/jm201301h | Neuronal acetylcholine receptor; alpha4/beta2 | 1 |
| 22148173 | 10.1021/jm201301h | Neuronal acetylcholine receptor; alpha3/beta4 | 1 |
| 22148173 | 10.1021/jm201301h | Neuronal acetylcholine receptor; alpha3/beta2 | 1 |
| 22148173 | 10.1021/jm201301h | Neuronal acetylcholine receptor; alpha2/beta4 | 1 |
Data from ChEMBL 36 via Core Engine