Compound Detail
CHEMBL1085045
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Basic Information
| ChEMBL ID | CHEMBL1085045 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CULUKMPMGVXCEI-VHSXEESVSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
204.3
MW (Da)
0.90
ALogP
3
HBA
0
HBD
25.2
PSA (Ų)
0.63
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.3 | 7.3 | 50.0 | 2 |
| Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907596 | IC50 | 6.95 | 6.95 | 112.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 50.0 | nM | 7.3 | Displacement of [3H]nicotin from nicotinic ACh receptor | 7798968 |
| Unchecked | IC50 | = | 50.0 | nM | 7.3 | Binding affinity to nicotinic receptor | 10543898 |
| Neuronal acetylcholine receptor; alpha4/beta2 | IC50 | = | 112.2 | nM | 6.95 | Displacement of [3H]epibatidine from rat alpha4beta2 nAChR | 20493692 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10543898 | 10.1021/np9901581 | Unchecked | 4 |
| 10543898 | 10.1021/np9901581 | ADMET | 4 |
| 7798968 | 10.1021/np50111a026 | Unchecked | 2 |
| 20493692 | 10.1016/j.bmcl.2010.04.092 | Neuronal acetylcholine receptor; alpha4/beta2 | 1 |
Data from ChEMBL 36 via Core Engine