Compound Detail
CHEMBL373359
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Basic Information
| ChEMBL ID | CHEMBL373359 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JCOOLTXCASTQDG-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
217.3
MW (Da)
1.66
ALogP
3
HBA
1
HBD
30.5
PSA (Ų)
0.72
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907589 | Ki | 8.24 | 8.24 | 5.7 | 1 |
| Neuronal acetylcholine receptor; alpha3/beta4 CHEMBL1907594 | Ki | 5.72 | 5.72 | 1900.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.35 | 5.35 | 4500.0 | 1 |
| Neuronal acetylcholine receptor subunit alpha-7 CHEMBL2492 | Ki | 5.29 | 5.29 | 5100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha4/beta2 | Ki | = | 5.7 | nM | 8.24 | Binding affinity against nicotinic acetylcholine receptor alpha4-beta2 in human ... | 15908213 |
| Neuronal acetylcholine receptor; alpha3/beta4 | Ki | = | 1900.0 | nM | 5.72 | Inhibition of [3H]epibatidine binding to nicotinic acetylcholine receptor alpha3... | 15908213 |
| Unchecked | Ki | = | 4500.0 | nM | 5.35 | Inhibition of [3H]alpha-bungarotoxin binding to nicotinic acetylcholine receptor... | 15908213 |
| Neuronal acetylcholine receptor subunit alpha-7 | Ki | = | 5100.0 | nM | 5.29 | Inhibition of [3H]alpha-bungarotoxin binding to nicotinic acetylcholine receptor... | 15908213 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15908213 | 10.1016/j.bmcl.2005.04.036 | Neuronal acetylcholine receptor; alpha4/beta2 | 3 |
| 15908213 | 10.1016/j.bmcl.2005.04.036 | Neuronal acetylcholine receptor; alpha3/beta4 | 1 |
| 15908213 | 10.1016/j.bmcl.2005.04.036 | Unchecked | 1 |
| 15908213 | 10.1016/j.bmcl.2005.04.036 | Neuronal acetylcholine receptor subunit alpha-7 | 1 |
Data from ChEMBL 36 via Core Engine