Compound Detail
CHEMBL2409493
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Basic Information
| ChEMBL ID | CHEMBL2409493 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JVTWFZWFTGAAGI-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
154.2
MW (Da)
-0.32
ALogP
2
HBA
1
HBD
32.3
PSA (Ų)
0.52
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.58
Ki 2 meas. best 7.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907589 | Ki | 7.42 | 7.42 | 38.0 | 1 |
| Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907589 | EC50 | 5.58 | 5.58 | 2600.0 | 1 |
| Neuronal acetylcholine receptor; alpha3/beta4 CHEMBL1907594 | Ki | 4.85 | 4.85 | 14000.0 | 1 |
| Neuronal acetylcholine receptor; alpha3/beta4 CHEMBL1907594 | EC50 | 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 | = | 38.0 | nM | 7.42 | Displacement of [3H]Nicotine from alpha4beta2 nACHR in human SHEP1 cell membrane... | 23692872 |
| Neuronal acetylcholine receptor; alpha4/beta2 | EC50 | = | 2600.0 | nM | 5.58 | Agonist activity at alpha4beta2 nACHR in human SHEP1 cell membranes assessed as ... | 23692872 |
| Neuronal acetylcholine receptor; alpha3/beta4 | Ki | = | 14000.0 | nM | 4.85 | Displacement of [3H]Epibatidine from human alpha3beta4 nACHR expressed in CHO ce... | 23692872 |
| Neuronal acetylcholine receptor; alpha3/beta4 | EC50 | = | 23000.0 | nM | 4.64 | Agonist activity at human alpha3beta4 nACHR expressed in CHO cell membranes asse... | 23692872 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23692872 | 10.1016/j.bmcl.2013.04.058 | Neuronal acetylcholine receptor; alpha3/beta4 | 3 |
| 23692872 | 10.1016/j.bmcl.2013.04.058 | Neuronal acetylcholine receptor; alpha4/beta2 | 3 |
| 23692872 | 10.1016/j.bmcl.2013.04.058 | Neuronal acetylcholine receptor subunit alpha-7 | 1 |
Data from ChEMBL 36 via Core Engine