Compound Detail
CHEMBL3950142
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Basic Information
| ChEMBL ID | CHEMBL3950142 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QZEPJEUDQPCBBQ-UHFFFAOYSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
323.4
MW (Da)
3.54
ALogP
7
HBA
2
HBD
89.9
PSA (Ų)
0.60
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.75
Ki 3 meas. best 7.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | IC50 | 7.75 | 7.645 | 18.0 | 2 |
| Adenosine receptor A2a CHEMBL251 | Ki | 7.66 | 7.66 | 22.0 | 1 |
| Adenosine receptor A2b CHEMBL255 | IC50 | 7.5 | 7.5 | 32.0 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 7.43 | 7.43 | 37.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 7.35 | 7.35 | 45.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | IC50 | = | 18.0 | nM | 7.75 | Antagonist activity against human adenosine A2A receptor expressed in CHO cells ... | 27933962 |
| Adenosine receptor A2a | Ki | = | 22.0 | nM | 7.66 | Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO ... | 27933962 |
| Adenosine receptor A2a | IC50 | = | 29.0 | nM | 7.54 | Inverse agonist activity at human adenosine A2A receptor expressed in CHO cells ... | 27933962 |
| Adenosine receptor A2b | IC50 | = | 32.0 | nM | 7.5 | Inverse agonist activity at human adenosine A2B receptor expressed in CHO cells ... | 27933962 |
| Adenosine receptor A3 | Ki | = | 37.0 | nM | 7.43 | Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO ... | 27933962 |
| Adenosine receptor A1 | Ki | = | 45.0 | nM | 7.35 | Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell... | 27933962 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27933962 | 10.1021/acs.jmedchem.6b01068 | Adenosine receptor A2a | 5 |
| 27933962 | 10.1021/acs.jmedchem.6b01068 | Adenosine receptor A1 | 2 |
| 27933962 | 10.1021/acs.jmedchem.6b01068 | Adenosine receptor A3 | 2 |
| 27933962 | 10.1021/acs.jmedchem.6b01068 | Adenosine receptor A2b | 2 |
| 32165041 | 10.1016/j.bmcl.2020.127067 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine