Compound Detail
CHEMBL122037
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Basic Information
| ChEMBL ID | CHEMBL122037 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JNERZSAIKWMKMW-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
326.8
MW (Da)
3.66
ALogP
5
HBA
1
HBD
71.8
PSA (Ų)
0.62
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | IC50 | 8.31 | 8.31 | 4.9 | 1 |
| Adenosine receptor A1 CHEMBL226 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
| Adenosine receptor A2b CHEMBL255 | IC50 | 5.57 | 5.57 | 2700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | IC50 | = | 4.9 | nM | 8.31 | Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor ex... | 15203160 |
| Adenosine receptor A1 | IC50 | = | 1200.0 | nM | 5.92 | Displacement of specific [3H]DPCPX binding at human adenosine A1 receptor expres... | 15203160 |
| Adenosine receptor A2b | IC50 | = | 2700.0 | nM | 5.57 | Displacement of specific [3H]DPCPX binding at human adenosine A2B receptor expre... | 15203160 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15203160 | 10.1016/j.bmcl.2004.04.099 | Adenosine receptor A1 | 1 |
| 15203160 | 10.1016/j.bmcl.2004.04.099 | Adenosine receptor A2a | 1 |
| 15203160 | 10.1016/j.bmcl.2004.04.099 | Adenosine receptor A2b | 1 |
| 15203160 | 10.1016/j.bmcl.2004.04.099 | Adenosine receptor A3 | 1 |
Data from ChEMBL 36 via Core Engine