Compound Detail
CHEMBL138781
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Basic Information
| ChEMBL ID | CHEMBL138781 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VIXCVSNTFYSXDO-UHFFFAOYSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
493.3
MW (Da)
1.32
ALogP
8
HBA
4
HBD
116.3
PSA (Ų)
0.40
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 8.57 | 8.005 | 2.7 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 2.7 | nM | 8.57 | Binding affinity towards Adenosine A3 receptor (W243 A mutant receptor) | 12238926 |
| Adenosine receptor A3 | Ki | = | 3.9 | nM | 8.41 | Binding affinity towards human Adenosine A3 receptor wild type | 12238926 |
| Adenosine receptor A3 | Ki | = | 9.2 | nM | 8.04 | Affinity for human Adenosine A3 receptor expressed in CHO cell | 12238926 |
| Adenosine receptor A3 | Ki | = | 99.0 | nM | 7.0 | Binding affinity towards Adenosine A3 receptor (H95A mutant receptor) | 12238926 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12238926 | 10.1021/jm020211+ | Adenosine receptor A3 | 5 |
Data from ChEMBL 36 via Core Engine