Compound Detail
CHEMBL199611
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
Basic Information
| ChEMBL ID | CHEMBL199611 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YRHPMZVDWXFYJY-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
418.4
MW (Da)
2.64
ALogP
6
HBA
2
HBD
98.1
PSA (Ų)
0.52
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2b CHEMBL255 | Ki | 8.32 | 8.32 | 4.8 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 8.11 | 8.11 | 7.8 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 7.32 | 7.32 | 47.9 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 6.04 | 6.04 | 912.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2b | Ki | = | 4.786 | nM | 8.32 | Binding affinity to recombinant human adenosine A2B receptor | 16392813 |
| Adenosine receptor A1 | Ki | = | 7.762 | nM | 8.11 | Binding affinity to recombinant human adenosine A1 receptor | 16392813 |
| Adenosine receptor A2a | Ki | = | 47.86 | nM | 7.32 | Binding affinity to recombinant human adenosine A2A receptor | 16392813 |
| Adenosine receptor A3 | Ki | = | 912.01 | nM | 6.04 | Binding affinity to recombinant human adenosine A3 receptor | 16392813 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16392813 | 10.1021/jm0506221 | Adenosine receptor A2b | 3 |
| 16392813 | 10.1021/jm0506221 | Adenosine receptor A2a | 2 |
| 16392813 | 10.1021/jm0506221 | Adenosine receptor A1 | 1 |
| 16392813 | 10.1021/jm0506221 | Adenosine A2 receptor | 1 |
| 16392813 | 10.1021/jm0506221 | Adenosine receptor A3 | 1 |
Data from ChEMBL 36 via Core Engine