Compound Detail
CHEMBL4167813
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Basic Information
| ChEMBL ID | CHEMBL4167813 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WEHYNQFWCGHDQS-UHFFFAOYSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
324.4
MW (Da)
2.94
ALogP
8
HBA
2
HBD
102.8
PSA (Ų)
0.59
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.17
Ki 3 meas. best 9.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | Ki | 9.38 | 9.38 | 0.4 | 1 |
| Adenosine receptor A2a CHEMBL251 | IC50 | 9.17 | 9.03 | 0.7 | 2 |
| Adenosine receptor A1 CHEMBL226 | Ki | 7.55 | 7.55 | 28.0 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 7.23 | 7.23 | 59.0 | 1 |
| Adenosine receptor A2b CHEMBL255 | IC50 | 7.02 | 7.02 | 95.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 0.42 | nM | 9.38 | Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO ... | 29909340 |
| Adenosine receptor A2a | IC50 | = | 0.68 | nM | 9.17 | Inverse agonist activity at human adenosine A2A receptor expressed in CHO cells ... | 29909340 |
| Adenosine receptor A2a | IC50 | = | 1.3 | nM | 8.89 | Antagonist activity against human adenosine A2A receptor expressed in CHO cells ... | 29909340 |
| Adenosine receptor A1 | Ki | = | 28.0 | nM | 7.55 | Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell... | 29909340 |
| Adenosine receptor A3 | Ki | = | 59.0 | nM | 7.23 | Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO ... | 29909340 |
| Adenosine receptor A2b | IC50 | = | 95.0 | nM | 7.02 | Inverse agonist activity at human adenosine A2B receptor expressed in CHO cells ... | 29909340 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29909340 | 10.1016/j.ejmech.2018.06.020 | Adenosine receptor A2a | 5 |
| 29909340 | 10.1016/j.ejmech.2018.06.020 | Adenosine receptor A3 | 2 |
| 29909340 | 10.1016/j.ejmech.2018.06.020 | Adenosine receptor A2b | 2 |
| 29909340 | 10.1016/j.ejmech.2018.06.020 | Adenosine receptor A1 | 2 |
Data from ChEMBL 36 via Core Engine