Compound Detail
CHEMBL164302
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Basic Information
| ChEMBL ID | CHEMBL164302 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SMIZERAQDJNWGY-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
417.6
MW (Da)
5.86
ALogP
5
HBA
0
HBD
56.3
PSA (Ų)
0.48
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 7.54 | 7.54 | 28.9 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 5.09 | 5.09 | 8200.0 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 4.55 | 4.55 | 28100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 28.9 | nM | 7.54 | Displacement of specific [125 I]AB-MECA binding at human Adenosine A3 receptor e... | 10052977 |
| Adenosine receptor A1 | Ki | = | 8200.0 | nM | 5.09 | Displacement of specific [3H]-CGS- 21680R-PIA binding to Adenosine A1 receptor i... | 10052977 |
| Adenosine receptor A2a | Ki | = | 28100.0 | nM | 4.55 | Inhibition of [3H]-CGS- 21680 binding to Adenosine A2A receptor in rat striatal ... | 10052977 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10052977 | 10.1021/jm980550w | Adenosine receptor A3 | 2 |
| 10052977 | 10.1021/jm980550w | Adenosine receptor A1 | 1 |
| 10052977 | 10.1021/jm980550w | Adenosine receptor A2a | 1 |
| 10052977 | 10.1021/jm980550w | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine