Compound Detail
CHEMBL366991
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Basic Information
| ChEMBL ID | CHEMBL366991 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KAJDVWZFXDCPSN-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
270.4
MW (Da)
2.20
ALogP
3
HBA
2
HBD
45.1
PSA (Ų)
0.65
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 9.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 9.89 | 8.79 | 0.1 | 4 |
| Neuronal acetylcholine receptor; alpha3/beta2 CHEMBL2109234 | Ki | 9.64 | 9.64 | 0.2 | 1 |
| Neuronal acetylcholine receptor; alpha3/beta4 CHEMBL1907593 | Ki | 6.51 | 6.51 | 310.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 0.13 | nM | 9.89 | Binding affinity against nicotinic acetylcholine receptor subtype alpha2-beta2 | 15771418 |
| Unchecked | Ki | = | 0.19 | nM | 9.72 | Inhibition of [3H]epibatidine binding to Nicotinic acetylcholine receptor alpha2... | 15771418 |
| Neuronal acetylcholine receptor; alpha3/beta2 | Ki | = | 0.23 | nM | 9.64 | Inhibition of [3H]epibatidine binding to Nicotinic acetylcholine receptor alpha3... | 15771418 |
| Unchecked | Ki | = | 10.0 | nM | 8.0 | Inhibition of [3H]epibatidine binding to Nicotinic acetylcholine receptor alpha4... | 15771418 |
| Unchecked | Ki | = | 28.0 | nM | 7.55 | Inhibition of [3H]epibatidine binding to Nicotinic acetylcholine receptor alpha2... | 15771418 |
| Neuronal acetylcholine receptor; alpha3/beta4 | Ki | = | 310.0 | nM | 6.51 | Inhibition of [3H]epibatidine binding to rat Nicotinic acetylcholine receptor al... | 15771418 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15771418 | 10.1021/jm0492406 | Unchecked | 5 |
| 15771418 | 10.1021/jm0492406 | Neuronal acetylcholine receptor; alpha3/beta2 | 1 |
| 15771418 | 10.1021/jm0492406 | Neuronal acetylcholine receptor; alpha3/beta4 | 1 |
Data from ChEMBL 36 via Core Engine