Compound Detail
CHEMBL564473
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL564473 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MNNAJXPKIBKJNB-UHFFFAOYSA-N |
4
Targets
8
Activities
1
Assay Types
5
PK Parameters
17
Publications
0
Known Names
Molecular Properties
339.4
MW (Da)
1.79
ALogP
7
HBA
2
HBD
116.2
PSA (Ų)
0.70
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 8 meas. best 8.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | Ki | 8.77 | 8.77 | 1.7 | 2 |
| Adenosine receptor A1 CHEMBL226 | Ki | 7.38 | 7.38 | 42.0 | 2 |
| Adenosine receptor A2b CHEMBL255 | Ki | 6.34 | 6.34 | 460.0 | 2 |
| Adenosine receptor A3 CHEMBL256 | Ki | 5.76 | 5.76 | 1740.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 90.0 | % | Rattus norvegicus |
| T1/2 | 1.0 | hr | Rattus norvegicus |
| T1/2 | 1.0 | hr | Rattus norvegicus |
| T1/2 | 1.0 | hr | Rattus norvegicus |
| Tmax | 0.25 | hr | Rattus norvegicus |
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 | Displacement of [3H]CGS21680 from human adenosine A2A receptor | 19362836 |
| Adenosine receptor A2a | Ki | = | 1.7 | nM | 8.77 | Inhibition of human recombinant adenosine receptor A2a | 24164628 |
| Adenosine receptor A1 | Ki | = | 42.0 | nM | 7.38 | Displacement of [3H]CGS21680 from human adenosine A1 receptor | 19362836 |
| Adenosine receptor A1 | Ki | = | 42.0 | nM | 7.38 | Inhibition of human recombinant adenosine A1 receptor | 24164628 |
| Adenosine receptor A2b | Ki | = | 460.0 | nM | 6.34 | Binding affinity to adenosine A2B receptor | 19362836 |
| Adenosine receptor A2b | Ki | = | 460.0 | nM | 6.34 | Inhibition of human recombinant adenosine receptor A2b | 24164628 |
| Adenosine receptor A3 | Ki | = | 1740.0 | nM | 5.76 | Binding affinity to adenosine A3 receptor | 19362836 |
| Adenosine receptor A3 | Ki | = | 1740.0 | nM | 5.76 | Inhibition of human recombinant adenosine A3 receptor | 24164628 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19362836 | 10.1016/j.bmcl.2009.03.142 | Adenosine receptor A2a | 3 |
| 19362836 | 10.1016/j.bmcl.2009.03.142 | Rattus norvegicus | 3 |
| 19362836 | 10.1016/j.bmcl.2009.03.142 | Unchecked | 2 |
| 19362836 | 10.1016/j.bmcl.2009.03.142 | Brain | 2 |
| 24164628 | 10.1021/jm4011669 | No relevant target | 1 |
| 24164628 | 10.1021/jm4011669 | Rattus norvegicus | 1 |
| 24164628 | 10.1021/jm4011669 | Adenosine receptor A3 | 1 |
| 24164628 | 10.1021/jm4011669 | Adenosine receptor A1 | 1 |
| 24164628 | 10.1021/jm4011669 | Adenosine receptor A2a | 1 |
| 24164628 | 10.1021/jm4011669 | Adenosine receptor A2b | 1 |
| 24164628 | 10.1021/jm4011669 | Unchecked | 1 |
| 19362836 | 10.1016/j.bmcl.2009.03.142 | ADMET | 1 |
| 19362836 | 10.1016/j.bmcl.2009.03.142 | No relevant target | 1 |
| 19362836 | 10.1016/j.bmcl.2009.03.142 | Mus musculus | 1 |
| 19362836 | 10.1016/j.bmcl.2009.03.142 | Adenosine receptor A3 | 1 |
| 19362836 | 10.1016/j.bmcl.2009.03.142 | Adenosine receptor A2b | 1 |
| 19362836 | 10.1016/j.bmcl.2009.03.142 | Adenosine receptor A1 | 1 |
Data from ChEMBL 36 via Core Engine