Compound Detail
CHEMBL104177
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Basic Information
| ChEMBL ID | CHEMBL104177 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JDAANLOCFREMRX-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
360.4
MW (Da)
5.46
ALogP
4
HBA
1
HBD
42.7
PSA (Ų)
0.53
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL4975 | Ki | 7.26 | 7.26 | 54.7 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 6.81 | 6.81 | 155.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 5.24 | 5.24 | 5750.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 54.7 | nM | 7.26 | Displacement of specific [3H]CHA binding at adenosine A1 receptor in bovine brai... | 10956220 |
| Adenosine receptor A3 | Ki | = | 155.0 | nM | 6.81 | Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor ex... | 10956220 |
| Adenosine receptor A2a | Ki | = | 5750.0 | nM | 5.24 | Displacement of specific [3H]-CGS- 21680 binding at Adenosine A2A receptor in bo... | 10956220 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10956220 | 10.1021/jm000936i | Adenosine receptor A1 | 1 |
| 10956220 | 10.1021/jm000936i | Adenosine receptor A2a | 1 |
| 10956220 | 10.1021/jm000936i | Adenosine receptor A3 | 1 |
Data from ChEMBL 36 via Core Engine