Compound Detail
CHEMBL3545407
TRABODENOSON 🧪 Phase III
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🧪 Phase III
O=[N+]([O-])OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL3545407 |
| Name | TRABODENOSON |
| Phase | Phase III |
| Structure Type | MOL |
| InChI Key | AQLVRTWKJDTWQQ-SDBHATRESA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
4
Known Names
2
Indications
1
Mechanisms
Molecular Properties
380.4
MW (Da)
0.01
ALogP
11
HBA
3
HBD
157.7
PSA (Ų)
0.46
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Single Enantiomer |
Mechanism of Action
| Mechanism | Action Type | Target | Direct | Efficacy |
|---|---|---|---|---|
| Adenosine A1 receptor agonist | AGONIST | Adenosine receptor A1 | ✓ | ✓ |
Indications
Glaucoma, Open-Angle Ocular Hypertension
Activity Summary
Ki 6 meas. best 9.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL226 | Ki | 9.01 | 9.01 | 1.0 | 4 |
| Adenosine receptor A3 CHEMBL256 | Ki | 6.15 | 6.15 | 704.0 | 1 |
| Adenosine A2 receptor CHEMBL2094257 | Ki | 5.33 | 5.33 | 4692.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 0.97 | nM | 9.01 | Binding Assay: The affinities of selected Purine Derivatives for the adenosine A... | - |
| Adenosine receptor A1 | Ki | = | 0.97 | nM | 9.01 | Binding affinity to adenosine A1 receptor (unknown origin) | 26356532 |
| Adenosine receptor A1 | Ki | = | 0.97 | nM | 9.01 | Radioligand Binding Assay: Membranes for radioligand binding experiments are pre... | - |
| Adenosine receptor A1 | Ki | = | 0.97 | nM | 9.01 | Binding affinity to A1 receptor (unknown origin) | 32482069 |
| Adenosine receptor A3 | Ki | = | 704.0 | nM | 6.15 | Binding Assay: The affinities of selected Purine Derivatives for the adenosine A... | - |
| Adenosine A2 receptor | Ki | = | 4692.0 | nM | 5.33 | Binding Assay: The affinities of selected Purine Derivatives for the adenosine A... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26356532 | 10.1021/acs.jmedchem.5b00828 | Adenosine receptor A1 | 1 |
| 32482069 | 10.1021/acs.jmedchem.9b01033 | Adenosine receptor A1 | 1 |
| 34536672 | 10.1016/j.ejmech.2021.113842 | Adenosine receptor A1 | 1 |
Data from ChEMBL 36 via Core Engine