Compound Detail
CHEMBL259832
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Basic Information
| ChEMBL ID | CHEMBL259832 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WTMAGSBNGPVFQV-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
324.3
MW (Da)
2.02
ALogP
8
HBA
2
HBD
125.0
PSA (Ų)
0.59
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 8.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | Ki | 8.77 | 8.735 | 1.7 | 2 |
| Adenosine receptor A2b CHEMBL255 | Ki | 6.85 | 6.85 | 141.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 6.77 | 6.77 | 170.0 | 2 |
| Adenosine receptor A3 CHEMBL256 | Ki | 5.71 | 5.71 | 1931.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 1.7 | nM | 8.77 | Inhibition of human recombinant adenosine receptor A2a | 24164628 |
| Adenosine receptor A2a | Ki | = | 2.0 | nM | 8.7 | Binding affinity at human adenosine A2A receptor | 18411049 |
| Adenosine receptor A2b | Ki | = | 141.0 | nM | 6.85 | Inhibition of human recombinant adenosine receptor A2b | 24164628 |
| Adenosine receptor A1 | Ki | = | 170.0 | nM | 6.77 | Binding affinity at human adenosine A1 receptor | 18411049 |
| Adenosine receptor A1 | Ki | = | 170.0 | nM | 6.77 | Inhibition of human recombinant adenosine A1 receptor | 24164628 |
| Adenosine receptor A3 | Ki | = | 1931.0 | nM | 5.71 | Inhibition of human recombinant adenosine A3 receptor | 24164628 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18411049 | 10.1016/j.bmcl.2008.03.072 | Mus musculus | 5 |
| 18411049 | 10.1016/j.bmcl.2008.03.072 | Adenosine receptor A2a | 1 |
| 18411049 | 10.1016/j.bmcl.2008.03.072 | Adenosine receptor A1 | 1 |
| 24164628 | 10.1021/jm4011669 | Unchecked | 1 |
| 24164628 | 10.1021/jm4011669 | Adenosine receptor A2b | 1 |
| 24164628 | 10.1021/jm4011669 | Adenosine receptor A2a | 1 |
| 24164628 | 10.1021/jm4011669 | Adenosine receptor A1 | 1 |
| 24164628 | 10.1021/jm4011669 | Adenosine receptor A3 | 1 |
Data from ChEMBL 36 via Core Engine