Compound Detail
CHEMBL72287
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Basic Information
| ChEMBL ID | CHEMBL72287 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AHTFEEDQBLMEDO-UHFFFAOYSA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
324.4
MW (Da)
4.72
ALogP
3
HBA
0
HBD
42.9
PSA (Ų)
0.51
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 6.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | Ki | 6.62 | 6.62 | 240.0 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 6.18 | 6.18 | 660.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 240.0 | nM | 6.62 | Displacement of [3H]DPCPX from adenosine A1 receptor of rat brain cortical membr... | 10841801 |
| Adenosine receptor A3 | Ki | = | 660.0 | nM | 6.18 | Binding affinity by its ability to displace [125I]AB-MECA from human adenosine A... | 10841801 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10841801 | 10.1021/jm000002u | Adenosine receptor A3 | 1 |
| 10841801 | 10.1021/jm000002u | Adenosine receptor A1 | 1 |
| 10841801 | 10.1021/jm000002u | Adenosine receptor A2a | 1 |
| 9767636 | 10.1021/jm980036q | Adenosine receptor A3 | 1 |
| 9767636 | 10.1021/jm980036q | Adenosine receptor A1 | 1 |
| 9767636 | 10.1021/jm980036q | Adenosine receptor A2a | 1 |
| 9767637 | 10.1021/jm980037i | Adenosine receptor A3 | 1 |
| 9767637 | 10.1021/jm980037i | Adenosine receptor A1 | 1 |
| 9767637 | 10.1021/jm980037i | Adenosine receptor A2a | 1 |
| 9767637 | 10.1021/jm980037i | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine