Compound Detail
CHEMBL401973
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Basic Information
| ChEMBL ID | CHEMBL401973 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KKWJKBFSQUQIQJ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
321.3
MW (Da)
2.73
ALogP
7
HBA
1
HBD
92.0
PSA (Ų)
0.62
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | Ki | 8.7 | 8.7 | 2.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 6.55 | 6.55 | 284.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 2.0 | nM | 8.7 | Binding affinity at human adenosine A2A receptor | 18411049 |
| Adenosine receptor A1 | Ki | = | 284.0 | nM | 6.55 | Binding affinity at human adenosine A1 receptor | 18411049 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18411049 | 10.1016/j.bmcl.2008.03.072 | Adenosine receptor A2a | 1 |
| 18411049 | 10.1016/j.bmcl.2008.03.072 | Adenosine receptor A1 | 1 |
| 18411049 | 10.1016/j.bmcl.2008.03.072 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine