Compound Detail
CHEMBL2113593
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Basic Information
| ChEMBL ID | CHEMBL2113593 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OXOLOZZNYOBFBQ-WOUKDFQISA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
451.3
MW (Da)
0.78
ALogP
9
HBA
3
HBD
119.3
PSA (Ų)
0.35
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL302 | Ki | 6.36 | 6.36 | 440.0 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 6.25 | 6.25 | 558.0 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 5.98 | 5.98 | 1050.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 440.0 | nM | 6.36 | Binding affinity at Adenosine A2A receptor in rat striatal membrane by [3H]ZM-24... | 11784146 |
| Adenosine receptor A3 | Ki | = | 558.0 | nM | 6.25 | Binding affinity at human Adenosine A3 receptor expressed in HEK 293 cells by [1... | 11784146 |
| Adenosine receptor A1 | Ki | = | 1050.0 | nM | 5.98 | Ability to displace [3H]DPCPX from Adenosine A1 receptor in rat cortical membran... | 11784146 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11784146 | 10.1021/jm010952v | Adenosine receptor A2a | 2 |
| 11784146 | 10.1021/jm010952v | Adenosine receptor A3 | 2 |
| 11784146 | 10.1021/jm010952v | Adenosine receptor A1 | 1 |
Data from ChEMBL 36 via Core Engine