Compound Detail
CHEMBL2113566
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CC(C)(C)OC(=O)NCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL2113566 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JLVRFOALYNBQPZ-BQVMBELUSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
423.4
MW (Da)
-1.33
ALogP
11
HBA
5
HBD
186.7
PSA (Ų)
0.36
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 4.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL3360 | Ki | 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 A3 | Ki | = | 18000.0 | nM | 4.75 | Binding affinity for recombinant rat A3-adenosine receptor by the displacement o... | 8126704 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8126704 | 10.1021/jm00031a014 | Adenosine receptor A1 | 1 |
| 8126704 | 10.1021/jm00031a014 | Adenosine A2 receptor | 1 |
| 8126704 | 10.1021/jm00031a014 | Adenosine receptor A3 | 1 |
| 8126704 | 10.1021/jm00031a014 | Adenosine receptors; A1 & A3 | 1 |
| 8126704 | 10.1021/jm00031a014 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine