Compound Detail
CHEMBL424597
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Basic Information
| ChEMBL ID | CHEMBL424597 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AWQBXXOPENTNRG-UHFFFAOYSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
225.2
MW (Da)
1.61
ALogP
5
HBA
1
HBD
69.6
PSA (Ų)
0.68
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 7.64
IC50 1 meas. best 4.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL226 | Ki | 7.64 | 7.64 | 23.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 6.42 | 6.42 | 381.0 | 1 |
| Adenosine receptor A2b CHEMBL255 | Ki | 5.11 | 5.11 | 7790.0 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 4.85 | 4.85 | 14000.0 | 1 |
| Phosphatidylinositol 4-kinase, PI4K CHEMBL2096619 | Ki | 4.62 | 4.62 | 24100.0 | 1 |
| Phosphatidylinositol 4-kinase, PI4K CHEMBL2096619 | IC50 | 4.46 | 4.46 | 34900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 23.0 | nM | 7.64 | Displacement of [3H]CCPA from recombinant human adenosine A1 receptor transfecte... | 29614417 |
| Adenosine receptor A2a | Ki | = | 381.0 | nM | 6.42 | Displacement of [3H]NECA from recombinant human adenosine A2A receptor transfect... | 29614417 |
| Adenosine receptor A2b | Ki | = | 7790.0 | nM | 5.11 | Antagonist activity at recombinant human adenosine A2B receptor expressed in CHO... | 29614417 |
| Adenosine receptor A3 | Ki | = | 14000.0 | nM | 4.85 | Displacement of [3H]NECA from recombinant human adenosine A3 receptor transfecte... | 29614417 |
| Phosphatidylinositol 4-kinase, PI4K | Ki | = | 24100.0 | nM | 4.62 | Binding affinity (Ki) against human phosphatidylinositol 4-kinase | 2165159 |
| Phosphatidylinositol 4-kinase, PI4K | IC50 | = | 34900.0 | nM | 4.46 | Inhibitory activity (IC50) against human phosphatidylinositol 4-kinase at the AT... | 2165159 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2165159 | 10.1021/jm00170a005 | Phosphatidylinositol 4-kinase, PI4K | 2 |
| 29614417 | 10.1016/j.ejmech.2018.03.067 | Unchecked | 2 |
| 29614417 | 10.1016/j.ejmech.2018.03.067 | Adenosine receptors; A1 & A3 | 1 |
| 29614417 | 10.1016/j.ejmech.2018.03.067 | Adenosine receptor A3 | 1 |
| 29614417 | 10.1016/j.ejmech.2018.03.067 | Adenosine receptor A2b | 1 |
| 29614417 | 10.1016/j.ejmech.2018.03.067 | Adenosine receptor A1 | 1 |
| 29614417 | 10.1016/j.ejmech.2018.03.067 | Adenosine receptor A2a | 1 |
Data from ChEMBL 36 via Core Engine