Compound Detail
CHEMBL571672
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Basic Information
| ChEMBL ID | CHEMBL571672 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IYBSZQMNYVYEJE-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
295.3
MW (Da)
1.64
ALogP
6
HBA
2
HBD
106.9
PSA (Ų)
0.76
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | Ki | 8.03 | 8.03 | 9.4 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 6.91 | 6.91 | 124.0 | 1 |
| Adenosine receptor A2b CHEMBL255 | Ki | 5.23 | 5.23 | 5875.0 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 5.19 | 5.19 | 6437.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 9.4 | nM | 8.03 | Displacement of [3H]CGS21680 from human adenosine A2A receptor | 19362836 |
| Adenosine receptor A1 | Ki | = | 124.0 | nM | 6.91 | Displacement of [3H]CGS21680 from human adenosine A1 receptor | 19362836 |
| Adenosine receptor A2b | Ki | = | 5875.0 | nM | 5.23 | Binding affinity to adenosine A2B receptor | 19362836 |
| Adenosine receptor A3 | Ki | = | 6437.0 | nM | 5.19 | Binding affinity to adenosine A3 receptor | 19362836 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19362836 | 10.1016/j.bmcl.2009.03.142 | Adenosine receptor A2a | 3 |
| 19362836 | 10.1016/j.bmcl.2009.03.142 | Unchecked | 2 |
| 19362836 | 10.1016/j.bmcl.2009.03.142 | Adenosine receptor A1 | 1 |
| 19362836 | 10.1016/j.bmcl.2009.03.142 | Adenosine receptor A2b | 1 |
| 19362836 | 10.1016/j.bmcl.2009.03.142 | Adenosine receptor A3 | 1 |
Data from ChEMBL 36 via Core Engine