Compound Detail
CHEMBL2113638
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CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc([N+](=O)[O-])c4)ncnc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL2113638 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KKNXBOADXIOZNK-QCUYGVNKSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
443.4
MW (Da)
0.10
ALogP
11
HBA
4
HBD
177.6
PSA (Ų)
0.29
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL3360 | Ki | 8.06 | 8.06 | 8.7 | 1 |
| Adenosine A2 receptor CHEMBL2094117 | Ki | 7.46 | 7.46 | 35.0 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 7.11 | 7.11 | 78.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 8.7 | nM | 8.06 | Binding affinity for recombinant rat A3-adenosine receptor by the displacement o... | 8126704 |
| Adenosine A2 receptor | Ki | = | 35.0 | nM | 7.46 | Binding affinity for A2-adenosine receptor by the displacement of specific [3H]-... | 8126704 |
| Adenosine receptor A1 | Ki | = | 78.0 | nM | 7.11 | Binding affinity for A1-adenosine receptor by the displacement of specific [3H]-... | 8126704 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8126704 | 10.1021/jm00031a014 | Adenosine receptor A1 | 1 |
| 8126704 | 10.1021/jm00031a014 | Adenosine A2 receptor | 1 |
| 8126704 | 10.1021/jm00031a014 | Adenosine receptor A3 | 1 |
| 8126704 | 10.1021/jm00031a014 | Adenosine receptors; A1 & A3 | 1 |
| 8126704 | 10.1021/jm00031a014 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine