Compound Detail
CHEMBL513364
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Basic Information
| ChEMBL ID | CHEMBL513364 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VKHRKRHXPXOULC-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
9
PK Parameters
11
Publications
0
Known Names
Molecular Properties
415.5
MW (Da)
2.08
ALogP
10
HBA
1
HBD
116.2
PSA (Ų)
0.47
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | Ki | 8.7 | 8.7 | 2.0 | 2 |
| Adenosine receptor A1 CHEMBL226 | Ki | 6.45 | 6.45 | 358.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 3491.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 7980.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 7980.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 4.7 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 4.7 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 71.0 | % | Rattus norvegicus |
| F | 71.0 | % | Rattus norvegicus |
| T1/2 | 11.3 | hr | Rattus norvegicus |
| T1/2 | 11.3 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 2.0 | nM | 8.7 | Antagonist activity at human adenosine A2A receptor | 18558486 |
| Adenosine receptor A2a | Ki | = | 2.0 | nM | 8.7 | Inhibition of human recombinant adenosine receptor A2a | 24164628 |
| Adenosine receptor A1 | Ki | = | 358.0 | nM | 6.45 | Inhibition of human recombinant adenosine A1 receptor | 24164628 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18558486 | 10.1016/j.bmcl.2008.05.069 | Rattus norvegicus | 9 |
| 24164628 | 10.1021/jm4011669 | Rattus norvegicus | 7 |
| 18558486 | 10.1016/j.bmcl.2008.05.069 | Adenosine receptor A2a | 1 |
| 18558486 | 10.1016/j.bmcl.2008.05.069 | Unchecked | 1 |
| 18558486 | 10.1016/j.bmcl.2008.05.069 | No relevant target | 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 |
| 24164628 | 10.1021/jm4011669 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine