Compound Detail
CHEMBL63944
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Basic Information
| ChEMBL ID | CHEMBL63944 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YAYRUHPCXIPTID-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
256.3
MW (Da)
0.47
ALogP
5
HBA
1
HBD
72.7
PSA (Ų)
0.72
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 5.78
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | Ki | 5.78 | 5.78 | 1660.0 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 5.5 | 5.5 | 3190.0 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 5.35 | 5.35 | 4440.0 | 1 |
| Adenosine receptor A2b CHEMBL255 | Ki | 4.99 | 4.99 | 10200.0 | 1 |
| Adenosine receptor A2b CHEMBL2592 | Ki | 4.99 | 4.99 | 10200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 1660.0 | nM | 5.78 | Binding affinity of specific [3H]R-PIA binding to rat Adenosine A1 receptor in H... | 12014951 |
| Adenosine receptor A2a | Ki | = | 3190.0 | nM | 5.5 | Binding affinity at rat Adenosine A2A receptor by [3H]-CGS- 21680 displacement. | 12014951 |
| Adenosine receptor A3 | Ki | = | 4440.0 | nM | 5.35 | Inhibition of [125I]I-AB-MECA binding to human Adenosine A3 receptor | 12014951 |
| Adenosine receptor A2b | Ki | = | 10200.0 | nM | 4.99 | Binding affinity at human Adenosine A2B receptor expressed in HEK293 cells, usin... | 12014951 |
| Adenosine receptor A2b | Ki | = | 10200.0 | nM | 4.99 | Inhibition of [125I]-APOBX binding to rat Adenosine A2B receptor expressed in HE... | 12014951 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12014951 | 10.1021/jm0104318 | Adenosine receptor A2b | 2 |
| 12014951 | 10.1021/jm0104318 | Unchecked | 2 |
| 12014951 | 10.1021/jm0104318 | Adenosine receptor A1 | 1 |
| 12014951 | 10.1021/jm0104318 | Adenosine receptor A2a | 1 |
| 12014951 | 10.1021/jm0104318 | Adenosine receptor A3 | 1 |
Data from ChEMBL 36 via Core Engine