Compound Detail
CHEMBL2113613
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL2113613 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DVCZFHQLDLXEIA-QCUYGVNKSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
524.3
MW (Da)
0.80
ALogP
9
HBA
4
HBD
134.4
PSA (Ų)
0.35
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL3360 | Ki | 9.06 | 9.06 | 0.9 | 1 |
| Adenosine A2 receptor CHEMBL2094117 | Ki | 8.14 | 8.14 | 7.2 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 8.11 | 8.11 | 7.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 0.88 | nM | 9.06 | Binding affinity for recombinant rat A3-adenosine receptor by the displacement o... | 8126704 |
| Adenosine A2 receptor | Ki | = | 7.2 | nM | 8.14 | Binding affinity for A2-adenosine receptor by the displacement of specific [3H]-... | 8126704 |
| Adenosine receptor A1 | Ki | = | 7.7 | nM | 8.11 | 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