Compound Detail
CHEMBL449142
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Basic Information
| ChEMBL ID | CHEMBL449142 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KBMDSSLZTMXSDI-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
189.3
MW (Da)
1.02
ALogP
3
HBA
1
HBD
28.2
PSA (Ų)
0.71
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 4.6
Ki 1 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907596 | Ki | 7.96 | 7.96 | 11.0 | 1 |
| Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907589 | EC50 | 4.6 | 4.6 | 25000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha4/beta2 | Ki | = | 11.0 | nM | 7.96 | Displacement of [3H]cytisine from alpha4beta2 nAChR in rat brain membrane | 19232492 |
| Neuronal acetylcholine receptor; alpha4/beta2 | EC50 | = | 25000.0 | nM | 4.6 | Agonist activity at human recombinant alpha4beta2 nAChR expressed in human IMR32... | 19232492 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19232492 | 10.1016/j.bmcl.2009.01.099 | Neuronal acetylcholine receptor; alpha4/beta2 | 3 |
| 19232492 | 10.1016/j.bmcl.2009.01.099 | Neuronal acetylcholine receptor; alpha3/beta4 | 2 |
| 19232492 | 10.1016/j.bmcl.2009.01.099 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine