Compound Detail
CHEMBL2179879
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Basic Information
| ChEMBL ID | CHEMBL2179879 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YQRNOVVTYJEJEA-GHTZIAJQSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
395.9
MW (Da)
3.92
ALogP
4
HBA
1
HBD
58.4
PSA (Ų)
0.73
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.42
EC50 1 meas. best 7.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuronal acetylcholine receptor subunit alpha-7 CHEMBL2492 | Ki | 8.42 | 8.42 | 3.8 | 1 |
| Neuronal acetylcholine receptor subunit alpha-7 CHEMBL4980 | EC50 | 7.22 | 7.22 | 60.0 | 1 |
| Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907589 | Ki | 6.0 | 6.0 | 1000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuronal acetylcholine receptor subunit alpha-7 | Ki | = | 3.8 | nM | 8.42 | Displacement of [3H]epibatidine form human alpha7 nAchR expressed in HEK293 cell... | 23126648 |
| Neuronal acetylcholine receptor subunit alpha-7 | EC50 | = | 60.0 | nM | 7.22 | Agonist activity at rat alpha7 nAchR expressed in GH4C1 cells by whole cell patc... | 23126648 |
| Neuronal acetylcholine receptor; alpha4/beta2 | Ki | = | 1000.0 | nM | 6.0 | Displacement of [3H]nicotine human alpha4beta2 nAChR in SH-EP1 cell membranes | 23126648 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23126648 | 10.1021/jm301048a | Neuronal acetylcholine receptor subunit alpha-7 | 3 |
| 23126648 | 10.1021/jm301048a | Unchecked | 1 |
| 23126648 | 10.1021/jm301048a | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 23126648 | 10.1021/jm301048a | 5-hydroxytryptamine receptor 3A | 1 |
| 23126648 | 10.1021/jm301048a | Neuronal acetylcholine receptor; alpha4/beta2 | 1 |
Data from ChEMBL 36 via Core Engine