Compound Detail
CHEMBL16598
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Basic Information
| ChEMBL ID | CHEMBL16598 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZUEKHVLHKBLSKT-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
367.4
MW (Da)
3.65
ALogP
6
HBA
1
HBD
64.2
PSA (Ų)
0.53
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL4975 | Ki | 7.26 | 7.26 | 55.0 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 5.77 | 5.77 | 1700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 55.0 | nM | 7.26 | Binding affinity towards adenosine A1 receptor of bovine brain membrane in prese... | 10737748 |
| Adenosine receptor A3 | Ki | = | 1700.0 | nM | 5.77 | Binding affinity towards human adenosine A3 receptor expressed in HEK293 cells i... | 10737748 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10737748 | 10.1021/jm991096e | Adenosine receptor A1 | 1 |
| 10737748 | 10.1021/jm991096e | Adenosine receptor A2a | 1 |
| 10737748 | 10.1021/jm991096e | Adenosine receptor A3 | 1 |
Data from ChEMBL 36 via Core Engine