Compound Detail
CHEMBL2113551
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
CC(C)Nc1nc(C#Cc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL2113551 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BIXNOTYWAITWJJ-HAXDFEGKSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
409.4
MW (Da)
0.66
ALogP
9
HBA
4
HBD
125.5
PSA (Ų)
0.46
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 7.77 | 7.77 | 17.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 6.37 | 6.37 | 429.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 5.96 | 5.96 | 1100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 17.0 | nM | 7.77 | Binding affinity against Human recombinant Adenosine A3 receptor stably transfec... | 12109910 |
| Adenosine receptor A1 | Ki | = | 429.0 | nM | 6.37 | Binding affinity against Human recombinant Adenosine A1 receptor stably transfec... | 12109910 |
| Adenosine receptor A2a | Ki | = | 1100.0 | nM | 5.96 | Binding affinity against Human recombinant Adenosine A2A receptor stably transfe... | 12109910 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12109910 | 10.1021/jm0109762 | Adenosine receptor A1 | 1 |
| 12109910 | 10.1021/jm0109762 | Adenosine receptor A2a | 1 |
| 12109910 | 10.1021/jm0109762 | Adenosine receptor A3 | 1 |
| 12109910 | 10.1021/jm0109762 | Adenosine receptor A2b | 1 |
| 12109910 | 10.1021/jm0109762 | Adenosine receptors; A1 & A3 | 1 |
| 12109910 | 10.1021/jm0109762 | Adenosine receptors; A2a & A3 | 1 |
Data from ChEMBL 36 via Core Engine