Compound Detail
CHEMBL449596
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Basic Information
| ChEMBL ID | CHEMBL449596 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QFWCQCHUXCNVBH-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
293.3
MW (Da)
1.51
ALogP
8
HBA
1
HBD
108.5
PSA (Ų)
0.61
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.84
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | Ki | 7.84 | 7.84 | 14.5 | 1 |
| Adenosine receptor A2b CHEMBL255 | Ki | 6.65 | 6.65 | 225.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 6.03 | 6.03 | 931.0 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 5.99 | 5.99 | 1019.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 14.5 | nM | 7.84 | Displacement of radioligand from human recombinant adenosine A2A receptor at 21 ... | 19072055 |
| Adenosine receptor A2b | Ki | = | 225.0 | nM | 6.65 | Displacement of radioligand from human recombinant adenosine A2B receptor at 21 ... | 19072055 |
| Adenosine receptor A1 | Ki | = | 931.0 | nM | 6.03 | Displacement of radioligand from human recombinant adenosine A1 receptor at 21 d... | 19072055 |
| Adenosine receptor A3 | Ki | = | 1019.0 | nM | 5.99 | Displacement of radioligand from human recombinant adenosine A3 receptor at 21 d... | 19072055 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19072055 | 10.1021/jm800961g | Adenosine receptor A3 | 1 |
| 19072055 | 10.1021/jm800961g | Adenosine receptor A2b | 1 |
| 19072055 | 10.1021/jm800961g | Adenosine receptor A1 | 1 |
| 19072055 | 10.1021/jm800961g | Adenosine receptor A2a | 1 |
| 19072055 | 10.1021/jm800961g | Mus musculus | 1 |
| 19072055 | 10.1021/jm800961g | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine