Compound Detail
CHEMBL407307
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Basic Information
| ChEMBL ID | CHEMBL407307 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BCGFASHRDSXLNN-UHFFFAOYSA-N |
4
Targets
9
Activities
1
Assay Types
1
PK Parameters
12
Publications
0
Known Names
Molecular Properties
261.4
MW (Da)
3.94
ALogP
5
HBA
0
HBD
38.7
PSA (Ų)
0.70
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 9 meas. best 8.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | Ki | 8.85 | 8.85 | 1.4 | 3 |
| Adenosine receptor A1 CHEMBL226 | Ki | 6.68 | 6.68 | 207.0 | 2 |
| Adenosine receptor A3 CHEMBL256 | Ki | 6.32 | 6.32 | 476.0 | 2 |
| Adenosine receptor A2b CHEMBL255 | Ki | 6.06 | 6.06 | 865.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 5.8 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 1.4 | nM | 8.85 | Binding affinity at human adenosine A2A receptor | 18407496 |
| Adenosine receptor A2a | Ki | = | 1.4 | nM | 8.85 | Binding affinity to human adenosine A2A receptor | 18637670 |
| Adenosine receptor A2a | Ki | = | 1.4 | nM | 8.85 | Inhibition of human recombinant adenosine receptor A2a | 24164628 |
| Adenosine receptor A1 | Ki | = | 208.0 | nM | 6.68 | Binding affinity at human adenosine A1 receptor | 18407496 |
| Adenosine receptor A1 | Ki | = | 207.0 | nM | 6.68 | Inhibition of human recombinant adenosine A1 receptor | 24164628 |
| Adenosine receptor A3 | Ki | = | 476.0 | nM | 6.32 | Binding affinity at human adenosine A3 receptor | 18407496 |
| Adenosine receptor A3 | Ki | = | 476.0 | nM | 6.32 | Inhibition of human recombinant adenosine A3 receptor | 24164628 |
| Adenosine receptor A2b | Ki | = | 865.0 | nM | 6.06 | Binding affinity at human adenosine A2B receptor | 18407496 |
| Adenosine receptor A2b | Ki | = | 865.0 | nM | 6.06 | Inhibition of human recombinant adenosine receptor A2b | 24164628 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18407496 | 10.1016/j.bmcl.2008.03.076 | Adenosine receptor A2a | 3 |
| 18407496 | 10.1016/j.bmcl.2008.03.076 | Adenosine receptor A1 | 1 |
| 18407496 | 10.1016/j.bmcl.2008.03.076 | Adenosine receptor A2b | 1 |
| 18407496 | 10.1016/j.bmcl.2008.03.076 | Adenosine receptor A3 | 1 |
| 18407496 | 10.1016/j.bmcl.2008.03.076 | Mus musculus | 1 |
| 18637670 | 10.1021/jm701594y | 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 |
| 24164628 | 10.1021/jm4011669 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine