Compound Detail
CHEMBL589549
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Basic Information
| ChEMBL ID | CHEMBL589549 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MTQYIGCUBBMQCJ-AEJSXWLSSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
243.3
MW (Da)
1.96
ALogP
5
HBA
1
HBD
55.6
PSA (Ų)
0.88
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL3309064 | Ki | 7.38 | 7.38 | 41.4 | 1 |
| Adenosine receptor A1 CHEMBL2304404 | Ki | 6.43 | 6.43 | 375.0 | 1 |
| Adenosine receptor A2a CHEMBL2605 | Ki | 5.43 | 5.43 | 3750.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 41.4 | nM | 7.38 | Binding affinity to sheep adenosine A3 receptor | 20188574 |
| Adenosine receptor A1 | Ki | = | 375.0 | nM | 6.43 | Binding affinity to guinea pig adenosine A1 receptor | 20188574 |
| Adenosine receptor A2a | Ki | = | 3750.0 | nM | 5.43 | Binding affinity to guinea pig adenosine A2A receptor | 20188574 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20188574 | 10.1016/j.bmc.2010.01.072 | Adenosine receptor A3 | 1 |
| 20188574 | 10.1016/j.bmc.2010.01.072 | Adenosine receptor A2a | 1 |
| 20188574 | 10.1016/j.bmc.2010.01.072 | Adenosine receptor A1 | 1 |
Data from ChEMBL 36 via Core Engine