Compound Detail
CHEMBL2089339
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CCNc1nc(C#Cc2ccccc2)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@H]2C[C@@H]21
Basic Information
| ChEMBL ID | CHEMBL2089339 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZLBANYBSLCWBMC-MFVLPEOLSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
375.4
MW (Da)
1.57
ALogP
7
HBA
3
HBD
96.1
PSA (Ų)
0.60
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 8.3 | 8.3 | 5.0 | 1 |
| Adenosine receptor A3 CHEMBL1075269 | Ki | 5.83 | 5.83 | 1480.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 5.02 | nM | 8.3 | Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expre... | 23145215 |
| Adenosine receptor A3 | Ki | = | 1480.0 | nM | 5.83 | Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide fr... | 23789857 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23145215 | 10.1021/ml300107e | Adenosine receptor A3 | 2 |
| 23789857 | 10.1021/jm4007966 | Adenosine receptor A3 | 2 |
| 23145215 | 10.1021/ml300107e | Adenosine receptor A1 | 1 |
| 23145215 | 10.1021/ml300107e | Adenosine receptor A2a | 1 |
| 23789857 | 10.1021/jm4007966 | Adenosine receptor A2a | 1 |
| 23789857 | 10.1021/jm4007966 | Adenosine receptor A1 | 1 |
Data from ChEMBL 36 via Core Engine