Compound Detail
CHEMBL200479
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Basic Information
| ChEMBL ID | CHEMBL200479 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CIFHDXKENKUWEC-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
325.8
MW (Da)
3.19
ALogP
6
HBA
1
HBD
78.3
PSA (Ų)
0.61
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 8.54 | 8.54 | 2.9 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 7.44 | 7.44 | 36.0 | 1 |
| Adenosine receptor A1 CHEMBL4975 | Ki | 6.82 | 6.82 | 150.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 2.9 | nM | 8.54 | Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO ... | 16335918 |
| Adenosine receptor A1 | Ki | = | 36.0 | nM | 7.44 | Displacement of [3H]CHA from cloned human adenosine A1 receptor expressed in CHO... | 16335918 |
| Adenosine receptor A1 | Ki | = | 150.0 | nM | 6.82 | Displacement of [3H]CHA from adenosine A1 receptor in bovine cerebral cortical m... | 16335918 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16335918 | 10.1021/jm0504149 | Adenosine receptor A1 | 2 |
| 16335918 | 10.1021/jm0504149 | Adenosine receptor A2a | 2 |
| 16335918 | 10.1021/jm0504149 | Adenosine receptors; A1 & A3 | 2 |
| 16335918 | 10.1021/jm0504149 | Adenosine receptor A3 | 1 |
Data from ChEMBL 36 via Core Engine