Compound Detail
CHEMBL116827
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Basic Information
| ChEMBL ID | CHEMBL116827 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JNRCICWEAQCTEH-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
322.3
MW (Da)
1.21
ALogP
8
HBA
2
HBD
113.5
PSA (Ų)
0.54
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 7.66 | 7.66 | 22.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 6.73 | 6.73 | 186.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 5.98 | 5.98 | 1049.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 22.0 | nM | 7.66 | Binding affinity against human adenosine A3 receptor expressed in CHO cells by [... | 15214785 |
| Adenosine receptor A1 | Ki | = | 186.0 | nM | 6.73 | Binding affinity against human adenosine A1 receptor expressed in CHO cells usin... | 15214785 |
| Adenosine receptor A2a | Ki | = | 1049.0 | nM | 5.98 | Displacement of [3H]-CGS- 21680 from adenosine A2a receptor of bovine striatal m... | 15214785 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15214785 | 10.1021/jm031136l | Adenosine receptor A1 | 2 |
| 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