Compound Detail
CHEMBL438418
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CC(C)Nc1nc(C#C[C@H](O)c2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL438418 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YLEPHVZVZULFSJ-KSHOWADASA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
439.5
MW (Da)
0.34
ALogP
10
HBA
5
HBD
145.8
PSA (Ų)
0.36
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.96
EC50 1 meas. best 5.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL226 | Ki | 8.96 | 8.96 | 1.1 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 8.31 | 8.31 | 4.9 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 6.49 | 6.49 | 324.0 | 1 |
| Adenosine receptor A2b CHEMBL255 | EC50 | 5.05 | 5.05 | 8900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 1.1 | nM | 8.96 | Binding affinity against Human recombinant Adenosine A1 receptor stably transfec... | 12109910 |
| Adenosine receptor A3 | Ki | = | 4.9 | nM | 8.31 | Binding affinity against Human recombinant Adenosine A3 receptor stably transfec... | 12109910 |
| Adenosine receptor A2a | Ki | = | 324.0 | nM | 6.49 | Binding affinity against Human recombinant Adenosine A2A receptor stably transfe... | 12109910 |
| Adenosine receptor A2b | EC50 | = | 8900.0 | nM | 5.05 | Receptor-stimulated activity in CHO cells stably transfected with Human recombin... | 12109910 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18321038 | 10.1021/jm701442d | Adenosine receptor A2b | 2 |
| 12109910 | 10.1021/jm0109762 | Adenosine receptor A1 | 1 |
| 12109910 | 10.1021/jm0109762 | Adenosine receptor A2a | 1 |
| 12109910 | 10.1021/jm0109762 | Adenosine receptor A3 | 1 |
| 12109910 | 10.1021/jm0109762 | Adenosine receptor A2b | 1 |
| 12109910 | 10.1021/jm0109762 | Adenosine receptors; A1 & A3 | 1 |
| 12109910 | 10.1021/jm0109762 | Adenosine receptors; A2a & A3 | 1 |
Data from ChEMBL 36 via Core Engine