Compound Detail
CHEMBL2177513
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Basic Information
| ChEMBL ID | CHEMBL2177513 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GKNSLBAHDKWDHQ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
326.8
MW (Da)
4.54
ALogP
3
HBA
1
HBD
34.1
PSA (Ų)
0.90
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907589 | Ki | 8.72 | 8.72 | 1.9 | 1 |
| Neuronal acetylcholine receptor subunit alpha-7 CHEMBL2492 | Ki | 7.64 | 7.64 | 23.0 | 1 |
| Neuronal acetylcholine receptor; alpha3/beta4 CHEMBL1907594 | Ki | 7.4 | 7.4 | 40.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha4/beta2 | Ki | = | 1.9 | nM | 8.72 | Displacement of [3H]nicotine from human alpha4beta2 nAChR expressed in human SH-... | 23025891 |
| Neuronal acetylcholine receptor subunit alpha-7 | Ki | = | 23.0 | nM | 7.64 | Displacement of [3H]epibatidine from human alpha7 nAChR expressed in human HEK/R... | 23025891 |
| Neuronal acetylcholine receptor; alpha3/beta4 | Ki | = | 40.0 | nM | 7.4 | Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in human ... | 23025891 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23025891 | 10.1021/jm3011299 | Neuronal acetylcholine receptor; alpha3/beta4 | 1 |
| 23025891 | 10.1021/jm3011299 | Neuronal acetylcholine receptor subunit alpha-7 | 1 |
| 23025891 | 10.1021/jm3011299 | Neuronal acetylcholine receptor; alpha4/beta2 | 1 |
Data from ChEMBL 36 via Core Engine