Compound Detail
CHEMBL1256714
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Basic Information
| ChEMBL ID | CHEMBL1256714 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XTPOZVLRZZIEBW-SCFUHWHPSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
386.4
MW (Da)
-0.33
ALogP
10
HBA
5
HBD
151.6
PSA (Ų)
0.36
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.85
Kd 1 meas. best 4.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | Ki | 7.85 | 7.85 | 14.0 | 1 |
| Adenosine receptor A3 CHEMBL3360 | Ki | 6.94 | 6.94 | 116.0 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 6.76 | 6.76 | 172.0 | 1 |
| Unchecked CHEMBL612545 | Kd | 4.75 | 4.75 | 18000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 14.0 | nM | 7.85 | Tested for the binding affinity of A1 receptor by displacing the [3H]-PIA in rat... | 7932588 |
| Adenosine receptor A3 | Ki | = | 116.0 | nM | 6.94 | Tested for the binding affinity of A3 receptor by displacing N6-[[125I]-4-amino-... | 7932588 |
| Adenosine receptor A2a | Ki | = | 172.0 | nM | 6.76 | Tested for the binding affinity of A2a receptor by displacing the [3H]-CGS- 2168... | 7932588 |
| Unchecked | Kd | = | 18000.0 | nM | 4.75 | Binding affinity to Clostridioides difficile-specific DNA adenine methyltransfer... | 36581322 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36581322 | 10.1021/acs.jmedchem.2c01789 | Unchecked | 4 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| 11063610 | 10.1021/jm000287a | Phosphoglycerate kinase | 1 |
| 7932588 | 10.1021/jm00047a018 | Adenosine receptor A1 | 1 |
| 7932588 | 10.1021/jm00047a018 | Adenosine receptor A2a | 1 |
| 7932588 | 10.1021/jm00047a018 | Adenosine receptor A3 | 1 |
| 7932588 | 10.1021/jm00047a018 | Adenosine receptors; A1 & A3 | 1 |
| 7932588 | 10.1021/jm00047a018 | Adenosine receptor A2a and A3 | 1 |
| 17417631 | 10.1038/nchembio873 | Unchecked | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine