Compound Detail
CHEMBL1950649
APADENOSON 🧪 Phase III
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🧪 Phase III
CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CC[C@H]4CC[C@H](C(=O)OC)CC4)nc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL1950649 |
| Name | APADENOSON |
| Phase | Phase III |
| Structure Type | MOL |
| InChI Key | FLEVIENZILQUKB-XTWQNQIISA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
5
Known Names
1
Mechanisms
Molecular Properties
486.5
MW (Da)
-0.12
ALogP
11
HBA
4
HBD
174.7
PSA (Ų)
0.33
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Single Enantiomer |
Mechanism of Action
| Mechanism | Action Type | Target | Direct | Efficacy |
|---|---|---|---|---|
| Adenosine A2a receptor agonist | AGONIST | Adenosine receptor A2a | ✓ | ✓ |
Activity Summary
Ki 6 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | Ki | 9.3 | 9.3 | 0.5 | 4 |
| Adenosine receptor A3 CHEMBL256 | Ki | 7.35 | 7.35 | 45.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 7.11 | 7.11 | 77.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 0.5 | nM | 9.3 | Binding affinity to A2A adenosine receptor | 22104008 |
| Adenosine receptor A2a | Ki | = | 0.5 | nM | 9.3 | Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor | 24900277 |
| Adenosine receptor A2a | Ki | = | 0.5 | nM | 9.3 | Binding affinity to human recombinant adenosine receptor A2a | 24164628 |
| Adenosine receptor A2a | Ki | = | 0.5 | nM | 9.3 | Binding affinity to human adenosine A2A receptor | 25780876 |
| Adenosine receptor A3 | Ki | = | 45.0 | nM | 7.35 | Binding affinity to human recombinant adenosine A3 receptor | 24164628 |
| Adenosine receptor A1 | Ki | = | 77.0 | nM | 7.11 | Binding affinity to human recombinant adenosine A1 receptor | 24164628 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24164628 | 10.1021/jm4011669 | Unchecked | 2 |
| - | 10.6019/CHEMBL4651402 | SARS-CoV-2 | 2 |
| 22104008 | 10.1021/jm201461q | Adenosine receptor A2a | 1 |
| 24900277 | 10.1021/ml200189u | Adenosine receptor A2a | 1 |
| 24164628 | 10.1021/jm4011669 | Adenosine receptor A2a | 1 |
| 24164628 | 10.1021/jm4011669 | Adenosine receptor A2b | 1 |
| 24164628 | 10.1021/jm4011669 | Adenosine receptor A1 | 1 |
| 24164628 | 10.1021/jm4011669 | Adenosine receptor A3 | 1 |
| 25780876 | 10.1021/acs.jmedchem.5b00215 | Adenosine receptor A2a | 1 |
Data from ChEMBL 36 via Core Engine