Compound Detail
CHEMBL402817
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Basic Information
| ChEMBL ID | CHEMBL402817 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HTDFKCHXFHIXPU-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
246.4
MW (Da)
3.98
ALogP
4
HBA
0
HBD
25.8
PSA (Ų)
0.68
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | Ki | 7.16 | 7.16 | 69.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 5.83 | 5.83 | 1466.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 69.0 | nM | 7.16 | Binding affinity at human adenosine A2A receptor | 18407496 |
| Adenosine receptor A1 | Ki | = | 1466.0 | nM | 5.83 | Binding affinity at human adenosine A1 receptor | 18407496 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18407496 | 10.1016/j.bmcl.2008.03.076 | Adenosine receptor A2a | 3 |
| 18407496 | 10.1016/j.bmcl.2008.03.076 | Adenosine receptor A1 | 1 |
| 18407496 | 10.1016/j.bmcl.2008.03.076 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine