Compound Detail
CHEMBL2381567
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Basic Information
| ChEMBL ID | CHEMBL2381567 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PKQIBCQLDRUHEO-KRWDZBQOSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
326.4
MW (Da)
2.91
ALogP
5
HBA
0
HBD
51.7
PSA (Ų)
0.76
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.78
Ki 2 meas. best 7.81
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907589 | Ki | 7.81 | 7.81 | 15.5 | 1 |
| Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907589 | IC50 | 6.78 | 6.78 | 166.0 | 1 |
| Neuronal acetylcholine receptor subunit alpha-7 CHEMBL2492 | Ki | 4.53 | 4.53 | 29500.0 | 1 |
| Neuronal acetylcholine receptor subunit alpha-7 CHEMBL2492 | IC50 | 4.23 | 4.23 | 59100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha4/beta2 | Ki | = | 15.5 | nM | 7.81 | Displacement of [3H]cytisine from human alpha4beta2 nAChR overexpressed in human... | 23561269 |
| Neuronal acetylcholine receptor; alpha4/beta2 | IC50 | = | 166.0 | nM | 6.78 | Displacement of [3H]cytisine from human alpha4beta2 nAChR overexpressed in human... | 23561269 |
| Neuronal acetylcholine receptor subunit alpha-7 | Ki | = | 29500.0 | nM | 4.53 | Displacement of [125I]alpha-bungarotoxin from human alpha7 nAChR overexpressed i... | 23561269 |
| Neuronal acetylcholine receptor subunit alpha-7 | IC50 | = | 59100.0 | nM | 4.23 | Displacement of [125I]alpha-bungarotoxin from human alpha7 nAChR overexpressed i... | 23561269 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23561269 | 10.1016/j.bmc.2013.03.024 | Neuronal acetylcholine receptor subunit alpha-7 | 2 |
| 23561269 | 10.1016/j.bmc.2013.03.024 | Neuronal acetylcholine receptor; alpha4/beta2 | 2 |
Data from ChEMBL 36 via Core Engine