Compound Detail
CHEMBL1762513
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Basic Information
| ChEMBL ID | CHEMBL1762513 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UFERNMHJXPYDCW-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
2
PK Parameters
10
Publications
0
Known Names
Molecular Properties
386.9
MW (Da)
1.09
ALogP
9
HBA
1
HBD
99.3
PSA (Ų)
0.55
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | Ki | 8.28 | 8.28 | 5.2 | 2 |
| Adenosine receptor A1 CHEMBL226 | Ki | 5.85 | 5.85 | 1398.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 153.97 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 37.3 | mL.min-1.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 5.2 | nM | 8.28 | Antagonist activity against human adenosine A2A receptor | 21398125 |
| Adenosine receptor A2a | Ki | = | 5.2 | nM | 8.28 | Inhibition of human recombinant adenosine receptor A2a | 24164628 |
| Adenosine receptor A1 | Ki | = | 1398.0 | nM | 5.85 | Inhibition of human recombinant adenosine A1 receptor | 24164628 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21398125 | 10.1016/j.bmcl.2011.02.045 | Rattus norvegicus | 4 |
| 21398125 | 10.1016/j.bmcl.2011.02.045 | No relevant target | 1 |
| 21398125 | 10.1016/j.bmcl.2011.02.045 | Brain | 1 |
| 21398125 | 10.1016/j.bmcl.2011.02.045 | Unchecked | 1 |
| 21398125 | 10.1016/j.bmcl.2011.02.045 | Adenosine receptor A2a | 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