Compound Detail
CHEMBL561163
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Basic Information
| ChEMBL ID | CHEMBL561163 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YJSHFVYHZMYBJH-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
409.3
MW (Da)
3.38
ALogP
8
HBA
2
HBD
146.4
PSA (Ų)
0.48
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | Ki | 7.8 | 7.8 | 16.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 6.53 | 6.53 | 298.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 16.0 | nM | 7.8 | Displacement of [3H]CGS21680 from human adenosine A2A receptor | 19362836 |
| Adenosine receptor A1 | Ki | = | 298.0 | nM | 6.53 | Displacement of [3H]CGS21680 from human adenosine A1 receptor | 19362836 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19362836 | 10.1016/j.bmcl.2009.03.142 | Adenosine receptor A2a | 1 |
| 19362836 | 10.1016/j.bmcl.2009.03.142 | Adenosine receptor A1 | 1 |
Data from ChEMBL 36 via Core Engine