Compound Detail
CHEMBL121593
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Basic Information
| ChEMBL ID | CHEMBL121593 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ICVXFAOHTPSOBT-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
293.3
MW (Da)
1.32
ALogP
7
HBA
2
HBD
98.4
PSA (Ų)
0.55
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 7.13 | 7.13 | 73.2 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 7.1 | 7.1 | 80.0 | 1 |
| Adenosine receptor A1 CHEMBL4975 | Ki | 6.94 | 6.94 | 116.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 73.2 | nM | 7.13 | Binding affinity against human adenosine A3 receptor expressed in CHO cells by [... | 15214785 |
| Adenosine receptor A2a | Ki | = | 80.0 | nM | 7.1 | Displacement of [3H]-CGS- 21680 from adenosine A2a receptor of bovine striatal m... | 15214785 |
| Adenosine receptor A1 | Ki | = | 116.0 | nM | 6.94 | Binding affinity against adenosine A1 receptor in bovine brain membranes by [3H]... | 15214785 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15214785 | 10.1021/jm031136l | Adenosine receptor A1 | 1 |
| 15214785 | 10.1021/jm031136l | Adenosine receptor A2a | 1 |
| 15214785 | 10.1021/jm031136l | Adenosine receptor A3 | 1 |
| 15993066 | 10.1016/j.bmcl.2005.05.051 | Adenosine receptor A3 | 1 |
Data from ChEMBL 36 via Core Engine