Compound Detail
CHEMBL441598
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Basic Information
| ChEMBL ID | CHEMBL441598 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JTUSFHCKBNBIHL-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
419.4
MW (Da)
1.95
ALogP
7
HBA
2
HBD
111.0
PSA (Ų)
0.51
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine A2 receptor CHEMBL2094257 | Ki | 7.7 | 7.7 | 20.0 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 7.58 | 7.575 | 26.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine A2 receptor | Ki | = | 20.0 | nM | 7.7 | Binding affinity against A2 adenosine receptor in guinea pig cerebral cortical s... | 2993622 |
| Adenosine receptor A1 | Ki | = | 26.0 | nM | 7.58 | Binding affinity towards adenosine A1 receptor in rat cerebral cortical membrane... | 2993622 |
| Adenosine receptor A1 | Ki | = | 27.0 | nM | 7.57 | Inhibition of [3H]- PIA binding at adenosine A1 receptor on rat cerebral cortex ... | 3806597 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 3806597 | 10.1021/jm00384a037 | Adenosine A2 receptor | 1 |
| 3806597 | 10.1021/jm00384a037 | Adenosine receptor A1 | 1 |
| 2993622 | 10.1021/jm00147a038 | Adenosine receptor A1 | 1 |
| 2993622 | 10.1021/jm00147a038 | Adenosine A2 receptor | 1 |
| 2993622 | 10.1021/jm00147a038 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine