Compound Detail
CHEMBL457579
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Basic Information
| ChEMBL ID | CHEMBL457579 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UTOGKCKVWJBVAS-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
316.4
MW (Da)
1.07
ALogP
7
HBA
1
HBD
85.2
PSA (Ų)
0.91
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | Ki | 6.5 | 6.5 | 313.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 5.09 | 5.09 | 8124.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 313.0 | nM | 6.5 | Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK2... | 19140664 |
| Adenosine receptor A1 | Ki | = | 8124.0 | nM | 5.09 | Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 c... | 19140664 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19140664 | 10.1021/jm800908d | Unchecked | 1 |
| 19140664 | 10.1021/jm800908d | Adenosine receptor A2a | 1 |
| 19140664 | 10.1021/jm800908d | Adenosine receptor A1 | 1 |
Data from ChEMBL 36 via Core Engine