Compound Detail
CHEMBL32598
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Basic Information
| ChEMBL ID | CHEMBL32598 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OVKATKHCHDIEJO-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
327.4
MW (Da)
1.96
ALogP
6
HBA
2
HBD
98.7
PSA (Ų)
0.70
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2b CHEMBL255 | Ki | 8.05 | 8.05 | 9.0 | 2 |
| Adenosine receptor A1 CHEMBL318 | Ki | 7.57 | 7.57 | 27.0 | 1 |
| Adenosine A2 receptor CHEMBL2094117 | Ki | 7.55 | 7.55 | 28.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 7.19 | 7.19 | 65.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2b | Ki | = | 9.0 | nM | 8.05 | Binding affinity of compound for displacement of specific [3H]- DPCPX binding at... | 14998332 |
| Adenosine receptor A2b | Ki | = | 9.0 | nM | 8.05 | Antagonist activity against human Adenosine A2b receptor | 16250640 |
| Adenosine receptor A1 | Ki | = | 27.0 | nM | 7.57 | Binding affinity against A1 adenosine receptors of the central nervous system | 3016270 |
| Adenosine A2 receptor | Ki | = | 28.0 | nM | 7.55 | Binding affinity against A2 adenosine receptors of the central nervous system | 3016270 |
| Adenosine receptor A1 | Ki | = | 65.0 | nM | 7.19 | Displacement of specific [3H]DPCPX binding at human adenosine A1 receptor expres... | 14998332 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14998332 | 10.1021/jm0309654 | Adenosine receptor A1 | 1 |
| 14998332 | 10.1021/jm0309654 | Adenosine receptor A2a | 1 |
| 14998332 | 10.1021/jm0309654 | Adenosine receptor A2b | 1 |
| 14998332 | 10.1021/jm0309654 | Adenosine receptor A3 | 1 |
| 14998332 | 10.1021/jm0309654 | Adenosine receptors; A1 & A2b | 1 |
| 14998332 | 10.1021/jm0309654 | Adenosine A2 receptor | 1 |
| 14998332 | 10.1021/jm0309654 | Adenosine receptors; A2b & A3 | 1 |
| 3016270 | 10.1021/jm00158a034 | Adenosine receptor A1 | 1 |
| 3016270 | 10.1021/jm00158a034 | Adenosine A2 receptor | 1 |
| 3016270 | 10.1021/jm00158a034 | Adenosine receptors; A1 & A2 | 1 |
| 16250640 | 10.1021/jm049418o | Adenosine receptor A2b | 1 |
Data from ChEMBL 36 via Core Engine