Compound Detail
CHEMBL361412
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Basic Information
| ChEMBL ID | CHEMBL361412 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KWDKLUYRGAXYRI-UHFFFAOYSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
430.5
MW (Da)
3.51
ALogP
8
HBA
2
HBD
115.2
PSA (Ų)
0.43
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 8.05 | 7.3 | 9.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 9.0 | nM | 8.05 | Binding affinity for human adenosine A3 receptor | 15634009 |
| Adenosine receptor A3 | Ki | = | 9.0 | nM | 8.05 | Antagonist activity at human adenosine A3 receptor | 21511471 |
| Adenosine receptor A3 | Ki | = | 8.995 | nM | 8.05 | Binding affinity to human adenosine A3 receptor | - |
| Adenosine receptor A3 | Ki | = | 8912.51 | nM | 5.05 | Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CH... | 21163647 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15634009 | 10.1021/jm049662f | Adenosine receptor A3 | 1 |
| 21163647 | 10.1016/j.bmcl.2010.11.094 | Adenosine receptor A3 | 1 |
| 21511471 | 10.1016/j.bmcl.2011.03.073 | Adenosine receptor A3 | 1 |
| - | 10.1007/s00044-013-0849-0 | Adenosine receptor A3 | 1 |
Data from ChEMBL 36 via Core Engine