Compound Detail
CHEMBL1079804
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Basic Information
| ChEMBL ID | CHEMBL1079804 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MZFJZVHTYGETAH-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
323.3
MW (Da)
3.89
ALogP
4
HBA
1
HBD
68.0
PSA (Ų)
0.79
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2b CHEMBL255 | Ki | 9.0 | 9.0 | 1.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 6.82 | 6.82 | 150.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 6.43 | 6.43 | 374.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2b | Ki | = | 1.0 | nM | 9.0 | Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 ... | 20137946 |
| Adenosine receptor A2a | Ki | = | 150.0 | nM | 6.82 | Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in huma... | 20137946 |
| Adenosine receptor A1 | Ki | = | 374.0 | nM | 6.43 | Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell... | 20137946 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20137946 | 10.1016/j.bmcl.2010.01.045 | Liver microsomes | 2 |
| 20137946 | 10.1016/j.bmcl.2010.01.045 | Adenosine receptor A2b | 1 |
| 20137946 | 10.1016/j.bmcl.2010.01.045 | Adenosine receptor A2a | 1 |
| 20137946 | 10.1016/j.bmcl.2010.01.045 | Adenosine receptor A1 | 1 |
| 20137946 | 10.1016/j.bmcl.2010.01.045 | Adenosine receptor A3 | 1 |
Data from ChEMBL 36 via Core Engine