Compound Detail
CHEMBL426738
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Basic Information
| ChEMBL ID | CHEMBL426738 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DBVSAWLRBJEGLH-LLVKDONJSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
325.4
MW (Da)
1.25
ALogP
8
HBA
1
HBD
88.7
PSA (Ų)
0.76
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 7.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | Ki | 7.2 | 7.2 | 63.0 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 7.2 | 7.2 | 63.0 | 2 |
| Adenosine receptor A1 CHEMBL318 | Ki | 5.97 | 5.965 | 1071.0 | 2 |
| Adenosine receptor A1 CHEMBL226 | Ki | 5.96 | 5.96 | 1100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 63.0 | nM | 7.2 | Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane | 15566292 |
| Adenosine receptor A2a | Ki | = | 63.0 | nM | 7.2 | Inhibition of rat recombinant adenosine receptor A2a | 24164628 |
| Adenosine receptor A2a | Ki | = | 63.0 | nM | 7.2 | Antagonist activity at human adenosine A2A receptor | 35462165 |
| Adenosine receptor A1 | Ki | = | 1071.0 | nM | 5.97 | Inhibition of rat recombinant adenosine A1 receptor | 24164628 |
| Adenosine receptor A1 | Ki | = | 1100.0 | nM | 5.96 | Displacement of [3h]DPCPX from adenosine A receptor in rat cerebral cortex membr... | 15566292 |
| Adenosine receptor A1 | Ki | = | 1100.0 | nM | 5.96 | Antagonist activity at human adenosine A1 receptor | 35462165 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15566292 | 10.1021/jm0494321 | Adenosine receptor A2a | 1 |
| 15566292 | 10.1021/jm0494321 | Adenosine receptor A1 | 1 |
| 15566292 | 10.1021/jm0494321 | Rattus norvegicus | 1 |
| 24164628 | 10.1021/jm4011669 | Adenosine receptor A2b | 1 |
| 24164628 | 10.1021/jm4011669 | Adenosine receptor A3 | 1 |
| 24164628 | 10.1021/jm4011669 | Adenosine receptor A2a | 1 |
| 24164628 | 10.1021/jm4011669 | Adenosine receptor A1 | 1 |
| 24164628 | 10.1021/jm4011669 | Unchecked | 1 |
| 24164628 | 10.1021/jm4011669 | Rattus norvegicus | 1 |
| 35462165 | 10.1016/j.ejmech.2022.114378 | Adenosine receptor A2a | 1 |
| 35462165 | 10.1016/j.ejmech.2022.114378 | Adenosine receptor A1 | 1 |
| 35462165 | 10.1016/j.ejmech.2022.114378 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine