Compound Detail
CHEMBL271786
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Basic Information
| ChEMBL ID | CHEMBL271786 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PXIFQOPKARTYCR-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
424.5
MW (Da)
2.90
ALogP
8
HBA
1
HBD
98.3
PSA (Ų)
0.65
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | Ki | 7.82 | 7.82 | 15.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 5.92 | 5.92 | 1210.0 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 5.8 | 5.8 | 1600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 15.0 | nM | 7.82 | Displacement of [3H]-ZM 241385 from human adenosine A2A receptor expressed in HE... | 18307293 |
| Adenosine receptor A1 | Ki | = | 1210.0 | nM | 5.92 | Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in HEK293 ... | 18307293 |
| Adenosine receptor A2a | Ki | = | 1600.0 | nM | 5.8 | Displacement of [3H]-ZM 241385 from rat adenosine A2A receptor expressed in CHO ... | 18307293 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18307293 | 10.1021/jm701187w | Adenosine receptor A2a | 2 |
| 18307293 | 10.1021/jm701187w | Adenosine receptor A1 | 1 |
| 18307293 | 10.1021/jm701187w | Unchecked | 1 |
| 18307293 | 10.1021/jm701187w | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine