Compound Detail
CHEMBL608327
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
CNC(=O)[C@H]1OC(n2cnc3c(NCc4cccc(I)c4Cl)ncnc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL608327 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AJASMUGOIFKXOZ-CDJKEZFESA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
544.7
MW (Da)
1.06
ALogP
9
HBA
4
HBD
134.4
PSA (Ų)
0.35
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL3360 | Ki | 9.48 | 9.48 | 0.3 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 6.33 | 6.33 | 470.0 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 6.09 | 6.09 | 820.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 0.33 | nM | 9.48 | Binding affinity against rat adenosine A3 receptor expressed in CHO cells using ... | 9703463 |
| Adenosine receptor A2a | Ki | = | 470.0 | nM | 6.33 | Binding affinity against adenosine A2A receptor in rat striatal membranes using ... | 9703463 |
| Adenosine receptor A1 | Ki | = | 820.0 | nM | 6.09 | Binding affinity against adenosine A1 receptor in rat brain membranes using [3H]... | 9703463 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9703463 | 10.1021/jm980147p | Adenosine receptor A1 | 1 |
| 9703463 | 10.1021/jm980147p | Adenosine receptor A2a | 1 |
| 9703463 | 10.1021/jm980147p | Adenosine receptor A3 | 1 |
| 9703463 | 10.1021/jm980147p | Adenosine receptors; A1 & A3 | 1 |
| 9703463 | 10.1021/jm980147p | Adenosine receptor A2a and A3 | 1 |
Data from ChEMBL 36 via Core Engine