Compound Detail
CHEMBL326752
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Basic Information
| ChEMBL ID | CHEMBL326752 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UPGOQMMSMGYTMO-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
352.4
MW (Da)
3.76
ALogP
5
HBA
0
HBD
52.2
PSA (Ų)
0.50
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.74
IC50 1 meas. best 7.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2b CHEMBL255 | IC50 | 7.26 | 7.26 | 54.3 | 1 |
| Adenosine receptor A1 CHEMBL4975 | Ki | 6.74 | 6.64 | 184.0 | 3 |
| Adenosine receptor A1 CHEMBL226 | Ki | 6.52 | 6.52 | 299.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2b | IC50 | = | 54.3 | nM | 7.26 | Antagonist activity at human A2B receptor expressed in CHO cells assessed as inh... | 22257095 |
| Adenosine receptor A1 | Ki | = | 184.0 | nM | 6.74 | Intrinsic activity towards Adenosine A1 receptor as displacement of [3H]DPCPX fr... | 11462973 |
| Adenosine receptor A1 | Ki | = | 240.0 | nM | 6.62 | Intrinsic activity towards Adenosine A1 receptor as displacement of [3H]DPCPX fr... | 11462973 |
| Adenosine receptor A1 | Ki | = | 274.0 | nM | 6.56 | Displacement of [3H]CHA from adenosine A1 receptors was determined in bovine cor... | 11462973 |
| Adenosine receptor A1 | Ki | = | 299.0 | nM | 6.52 | Displacement of [3H]DPCPX from human A1 adenosine receptor expressed in CHO cell... | 22257095 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11462973 | 10.1021/jm001054m | Adenosine receptor A1 | 4 |
| 11462973 | 10.1021/jm001054m | Adenosine receptor A2a | 1 |
| 11462973 | 10.1021/jm001054m | Adenosine receptor A3 | 1 |
| 22257095 | 10.1021/jm201177b | Adenosine receptor A3 | 1 |
| 22257095 | 10.1021/jm201177b | Adenosine receptor A2b | 1 |
| 22257095 | 10.1021/jm201177b | Adenosine receptor A2a | 1 |
| 22257095 | 10.1021/jm201177b | Adenosine receptor A1 | 1 |
Data from ChEMBL 36 via Core Engine