Compound Detail
CHEMBL604406
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Basic Information
| ChEMBL ID | CHEMBL604406 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SHXVYOLWYFZWKE-PUXKXDTASA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
295.3
MW (Da)
-1.13
ALogP
9
HBA
4
HBD
125.5
PSA (Ų)
0.56
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | Ki | 7.31 | 7.31 | 49.0 | 1 |
| Adenosine A2 receptor CHEMBL2094117 | Ki | 5.05 | 5.05 | 8900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 49.0 | nM | 7.31 | Affinity for adenosine A1 receptor at rat cortical receptors using 1 nM [3H]PIA | 1433217 |
| Adenosine A2 receptor | Ki | = | 8900.0 | nM | 5.05 | Affinity for adenosine A2 receptor at rat striatal membrane using 5 nM [3H]CGS-2... | 1433217 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1433217 | 10.1021/jm00100a020 | Adenosine receptor A1 | 2 |
| 1433217 | 10.1021/jm00100a020 | Adenosine A2 receptor | 2 |
| 11063610 | 10.1021/jm000287a | Phosphoglycerate kinase | 1 |
| 1433217 | 10.1021/jm00100a020 | Adenosine receptors; A1 & A2 | 1 |
| 2999397 | 10.1021/jm00149a016 | Alpha-1A adrenergic receptor | 1 |
| 2999397 | 10.1021/jm00149a016 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine