Compound Detail
CHEMBL2165451
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Basic Information
| ChEMBL ID | CHEMBL2165451 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RWITUAISEGLCND-LURJTMIESA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
184.2
MW (Da)
-0.09
ALogP
5
HBA
2
HBD
67.5
PSA (Ų)
0.68
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 6.86
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907596 | Ki | 6.86 | 6.86 | 137.0 | 1 |
| Neuronal acetylcholine receptor; alpha4/beta4 CHEMBL1907595 | Ki | 6.71 | 6.01 | 197.0 | 2 |
| Neuronal acetylcholine receptor; alpha3/beta2 CHEMBL1907587 | Ki | 6.28 | 6.28 | 521.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 6.2 | 6.2 | 637.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha4/beta2 | Ki | = | 137.0 | nM | 6.86 | Displacement of [3H]epibatidine from rat alpha4beta2 nACHR | 22148173 |
| Neuronal acetylcholine receptor; alpha4/beta4 | Ki | = | 197.0 | nM | 6.71 | Displacement of [3H]epibatidine from rat alpha2beta2 nACHR | 22148173 |
| Neuronal acetylcholine receptor; alpha3/beta2 | Ki | = | 521.0 | nM | 6.28 | Displacement of [3H]epibatidine from rat alpha3beta2 nACHR | 22148173 |
| Unchecked | Ki | = | 637.0 | nM | 6.2 | Displacement of [3H]epibatidine from rat forebrain alpha4beta2* nACHR | 22148173 |
| Neuronal acetylcholine receptor; alpha4/beta4 | Ki | = | 4900.0 | nM | 5.31 | Displacement of [3H]epibatidine from rat alpha4beta4 nACHR | 22148173 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22148173 | 10.1021/jm201301h | Unchecked | 3 |
| 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 |
| 23641311 | 10.1021/ml3002715 | Unchecked | 1 |
| 23641311 | 10.1021/ml3002715 | Sigma non-opioid intracellular receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine