Compound Detail
CHEMBL3222076
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Basic Information
| ChEMBL ID | CHEMBL3222076 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XJZUTGSOPFAJOW-PHIMTYICSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
392.5
MW (Da)
5.23
ALogP
6
HBA
1
HBD
68.2
PSA (Ų)
0.66
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | Ki | 7.54 | 7.54 | 28.6 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 6.14 | 6.14 | 730.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 28.6 | nM | 7.54 | Antagonist activity at human adenosine A2A receptor expressed in CHO-K1 cells pr... | - |
| Adenosine receptor A1 | Ki | = | 730.0 | nM | 6.14 | Antagonist activity at human adenosine A1 receptor expressed in CHO-K1 cells pre... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C1MD00082A | Adenosine receptor A2a | 1 |
| - | 10.1039/C1MD00082A | Adenosine receptor A1 | 1 |
| - | 10.1039/C1MD00082A | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine