Compound Detail
CHEMBL577902
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Basic Information
| ChEMBL ID | CHEMBL577902 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RZECJIGAYNYQAD-WOUKDFQISA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
341.4
MW (Da)
-0.48
ALogP
10
HBA
4
HBD
139.5
PSA (Ų)
0.42
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 5.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | Ki | 5.9 | 5.9 | 1270.0 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 5.87 | 5.345 | 1350.0 | 2 |
| Adenosine deaminase CHEMBL2966 | Ki | 4.94 | 4.94 | 11400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 1270.0 | nM | 5.9 | Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membra... | 19580286 |
| Adenosine receptor A2a | Ki | = | 1350.0 | nM | 5.87 | Displacement of [3H]CGS21680 from adenosine A2A receptor in rat brain striatal m... | 19580286 |
| Adenosine deaminase | Ki | = | 11400.0 | nM | 4.94 | Inhibition of calf placental adenosine deaminase by Lineweaver-Burk plot analysi... | 21138280 |
| Adenosine receptor A2a | Ki | = | 15200.0 | nM | 4.82 | Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatal memb... | 19580286 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19580286 | 10.1021/jm900538v | Adenosine receptor A2a | 2 |
| - | 10.6019/CHEMBL3301361 | ADMET | 2 |
| 19580286 | 10.1021/jm900538v | Adenosine receptor A3 | 1 |
| 19580286 | 10.1021/jm900538v | Adenosine receptor A1 | 1 |
| 21138280 | 10.1021/jm101286g | Adenosine deaminase | 1 |
| 22961681 | 10.1124/dmd.112.047068 | Bile salt export pump | 1 |
Data from ChEMBL 36 via Core Engine