Compound Detail
CHEMBL1823380
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Basic Information
| ChEMBL ID | CHEMBL1823380 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SGKHYTHELMNODZ-ZYHUDNBSSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
218.3
MW (Da)
2.53
ALogP
3
HBA
1
HBD
38.1
PSA (Ų)
0.83
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.91
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.91 | 7.91 | 12.2 | 1 |
| Neuronal acetylcholine receptor; alpha3/beta4 CHEMBL1907594 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
| Acetylcholine receptor subunit alpha CHEMBL4808 | IC50 | 5.38 | 5.38 | 4200.0 | 1 |
| Neuronal acetylcholine receptor subunit alpha-7 CHEMBL2492 | IC50 | 5.34 | 5.34 | 4600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 12.2 | nM | 7.91 | Displacement of [3H]-cytisine from nAChR in rat brain membranes | 21824774 |
| Neuronal acetylcholine receptor; alpha3/beta4 | IC50 | = | 1800.0 | nM | 5.75 | Displacement of [3H]-epibatidine from alpha3beta4 nAChR expressed in human IMR32... | 21824774 |
| Acetylcholine receptor subunit alpha | IC50 | = | 4200.0 | nM | 5.38 | Binding affinity to alpha1 nAchR expressed in human TE671 cells | 21824774 |
| Neuronal acetylcholine receptor subunit alpha-7 | IC50 | = | 4600.0 | nM | 5.34 | Displacement of [125I]-alpha-bungarotoxin from alpha7 nAchR expressed in rat GH4... | 21824774 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21824774 | 10.1016/j.bmcl.2011.06.127 | Unchecked | 1 |
| 21824774 | 10.1016/j.bmcl.2011.06.127 | Neuronal acetylcholine receptor subunit alpha-7 | 1 |
| 21824774 | 10.1016/j.bmcl.2011.06.127 | Acetylcholine receptor subunit alpha | 1 |
| 21824774 | 10.1016/j.bmcl.2011.06.127 | Neuronal acetylcholine receptor; alpha3/beta4 | 1 |
Data from ChEMBL 36 via Core Engine