Compound Detail
CHEMBL2177527
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Basic Information
| ChEMBL ID | CHEMBL2177527 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XZMYNLLVUGBWFQ-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
244.3
MW (Da)
2.45
ALogP
3
HBA
0
HBD
25.4
PSA (Ų)
0.80
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.72
Ki 1 meas. best 6.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907589 | Ki | 6.1 | 6.1 | 797.0 | 1 |
| Neuronal acetylcholine receptor; alpha3/beta4 CHEMBL1907594 | EC50 | 5.72 | 5.72 | 1890.0 | 1 |
| Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907589 | EC50 | 5.46 | 5.46 | 3462.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha4/beta2 | Ki | = | 797.0 | nM | 6.1 | Displacement of [3H]nicotine from human alpha4beta2 nAChR expressed in human SH-... | 23025891 |
| Neuronal acetylcholine receptor; alpha3/beta4 | EC50 | = | 1890.0 | nM | 5.72 | Agonist activity at human alpha3beta4 nAChR expressed in human SH-SY5Y cells ass... | 23025891 |
| Neuronal acetylcholine receptor; alpha4/beta2 | EC50 | = | 3462.0 | nM | 5.46 | Agonist activity at human alpha4beta2 nAChR high sensitivity form expressed in h... | 23025891 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23025891 | 10.1021/jm3011299 | Neuronal acetylcholine receptor; alpha4/beta2 | 5 |
| 23025891 | 10.1021/jm3011299 | Neuronal acetylcholine receptor; alpha3/beta4 | 3 |
| 23025891 | 10.1021/jm3011299 | Neuronal acetylcholine receptor subunit alpha-7 | 1 |
Data from ChEMBL 36 via Core Engine