Compound Detail
CHEMBL573030
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CONc1nc(C#Cc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL573030 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GWYJBOYUQUUQGN-BGIGGGFGSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
397.4
MW (Da)
-0.19
ALogP
10
HBA
4
HBD
134.8
PSA (Ų)
0.35
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.42
EC50 1 meas. best 6.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 8.42 | 8.41 | 3.8 | 2 |
| Adenosine receptor A3 CHEMBL256 | EC50 | 6.5 | 6.5 | 320.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 3.8 | nM | 8.42 | Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed ... | 19839592 |
| Adenosine receptor A3 | Ki | = | 3.981 | nM | 8.4 | Binding affinity to human adenosine A3 receptor | 20943397 |
| Adenosine receptor A3 | EC50 | = | 320.0 | nM | 6.5 | Agonist activity at human recombinant adenosine A3 receptor expressed in CHO cel... | 19839592 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19839592 | 10.1021/jm900754g | Adenosine receptor A3 | 3 |
| 19839592 | 10.1021/jm900754g | Adenosine receptors; A1 & A3 | 1 |
| 19839592 | 10.1021/jm900754g | Unchecked | 1 |
| 20943397 | 10.1016/j.bmc.2010.09.038 | Adenosine receptor A3 | 1 |
Data from ChEMBL 36 via Core Engine