Compound Detail
CHEMBL272679
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Basic Information
| ChEMBL ID | CHEMBL272679 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BKVXJUVJYOXVBD-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
408.5
MW (Da)
3.52
ALogP
7
HBA
1
HBD
89.1
PSA (Ų)
0.69
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.27
IC50 1 meas. best 5.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | Ki | 8.27 | 8.27 | 5.4 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 6.99 | 6.99 | 103.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 5.99 | 5.99 | 1020.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.38 | 5.38 | 4170.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 5.4 | nM | 8.27 | Displacement of [3H]-ZM 241385 from human adenosine A2A receptor expressed in HE... | 18307293 |
| Adenosine receptor A2a | Ki | = | 103.0 | nM | 6.99 | Displacement of [3H]-ZM 241385 from rat adenosine A2A receptor expressed in CHO ... | 18307293 |
| Adenosine receptor A1 | Ki | = | 1020.0 | nM | 5.99 | Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in HEK293 ... | 18307293 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 4170.0 | nM | 5.38 | Inhibition of human ERG potassium current expressed in HEK293 cells by patch-cla... | 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