Compound Detail
CHEMBL2112831
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Basic Information
| ChEMBL ID | CHEMBL2112831 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PWSNLPWITRDQQL-FOCLMDBBSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
417.5
MW (Da)
4.77
ALogP
5
HBA
1
HBD
64.6
PSA (Ų)
0.66
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 5.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 5.5 | 5.5 | 3130.0 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 4.86 | 4.86 | 13700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 3130.0 | nM | 5.5 | Binding affinity against cloned human adenosine A3 receptor by radioligand bindi... | 8917655 |
| Adenosine receptor A1 | Ki | = | 13700.0 | nM | 4.86 | Binding affinity against adenosine A1 receptor in rat cerebral cortex membrane b... | 8917655 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8917655 | 10.1021/jm960457c | Adenosine receptor A1 | 1 |
| 8917655 | 10.1021/jm960457c | Adenosine receptor A2a | 1 |
| 8917655 | 10.1021/jm960457c | Adenosine receptor A3 | 1 |
| 8917655 | 10.1021/jm960457c | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine