Compound Detail
CHEMBL2179553
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Basic Information
| ChEMBL ID | CHEMBL2179553 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FDNXWEUROWLDDO-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
234.3
MW (Da)
1.27
ALogP
3
HBA
1
HBD
45.5
PSA (Ų)
0.80
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 4.6
Ki 2 meas. best 6.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907589 | Ki | 6.72 | 6.72 | 190.0 | 1 |
| Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907596 | Ki | 6.19 | 6.19 | 650.0 | 1 |
| Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907589 | EC50 | 4.6 | 4.6 | 25000.0 | 1 |
| Neuronal acetylcholine receptor; alpha3/beta4 CHEMBL1907594 | EC50 | 4.6 | 4.6 | 25000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha4/beta2 | Ki | = | 190.0 | nM | 6.72 | Displacement of [3H]nicotine from alpha4beta2 nAChR in human SH-EP1 cells after ... | 22793665 |
| Neuronal acetylcholine receptor; alpha4/beta2 | Ki | = | 650.0 | nM | 6.19 | Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat cor... | 22793665 |
| Neuronal acetylcholine receptor; alpha4/beta2 | EC50 | = | 25000.0 | nM | 4.6 | Partial agonist activity at alpha4beta2 nAChR in human SH-EP1 cells assessed as ... | 22793665 |
| Neuronal acetylcholine receptor; alpha3/beta4 | EC50 | = | 25000.0 | nM | 4.6 | Agonist activity at human alpha3beta4 nAChR expressed in CHO cells assessed as c... | 22793665 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22793665 | 10.1021/jm3006542 | Neuronal acetylcholine receptor; alpha4/beta2 | 4 |
| 22793665 | 10.1021/jm3006542 | Neuronal acetylcholine receptor; alpha3/beta4 | 3 |
| 22793665 | 10.1021/jm3006542 | Neuronal acetylcholine receptor subunit alpha-7 | 1 |
Data from ChEMBL 36 via Core Engine