Compound Detail
CHEMBL2092941
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Nc1nc(C#CC(O)c2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL2092941 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CWAZQSMXHLXXQI-GDERYSGFSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
397.4
MW (Da)
-0.89
ALogP
10
HBA
5
HBD
159.8
PSA (Ų)
0.35
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 9.17
EC50 1 meas. best 5.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL226 | Ki | 9.17 | 9.17 | 0.7 | 1 |
| Adenosine A2 receptor CHEMBL2094117 | Ki | 8.72 | 8.72 | 1.9 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 8.48 | 8.48 | 3.3 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 8.47 | 8.47 | 3.4 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 8.15 | 8.15 | 7.0 | 1 |
| Adenosine receptor A2b CHEMBL255 | EC50 | 5.62 | 5.62 | 2400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 0.67 | nM | 9.17 | Binding affinity against Human recombinant Adenosine A1 receptor stably transfec... | 12109910 |
| Adenosine A2 receptor | Ki | = | 1.9 | nM | 8.72 | Inhibition of [3H]NECA binding to adenosine A2 receptor from rat striatal membra... | 1613750 |
| Adenosine receptor A3 | Ki | = | 3.3 | nM | 8.48 | Binding affinity against Human recombinant Adenosine A3 receptor stably transfec... | 12109910 |
| Adenosine receptor A1 | Ki | = | 3.4 | nM | 8.47 | Inhibition of [3H]CHA binding to adenosine A1 receptor from rat brain membranes | 1613750 |
| Adenosine receptor A2a | Ki | = | 7.0 | nM | 8.15 | Binding affinity against Human recombinant Adenosine A2A receptor stably transfe... | 12109910 |
| Adenosine receptor A2b | EC50 | = | 2400.0 | nM | 5.62 | Receptor-stimulated activity in CHO cells stably transfected with Human recombin... | 12109910 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1613750 | 10.1021/jm00090a017 | Rattus norvegicus | 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 |
| 1613750 | 10.1021/jm00090a017 | Adenosine receptor A1 | 1 |
| 1613750 | 10.1021/jm00090a017 | Adenosine A2 receptor | 1 |
| 1613750 | 10.1021/jm00090a017 | Adenosine receptors; A1 & A2 | 1 |
Data from ChEMBL 36 via Core Engine