Compound Detail
CHEMBL3038256
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O[C@@H]1[C@H](O)[C@@H](CCl)O[C@H]1n1cnc2c(NC3C[C@H]4CCC3C4)ncnc21
Basic Information
| ChEMBL ID | CHEMBL3038256 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PVJGDYDNVNCGBT-XCTBISINSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
379.9
MW (Da)
1.28
ALogP
8
HBA
3
HBD
105.3
PSA (Ų)
0.69
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | Ki | 9.38 | 9.38 | 0.4 | 1 |
| Adenosine A2 receptor CHEMBL2094117 | Ki | 5.68 | 5.68 | 2100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 0.42 | nM | 9.38 | Binding affinity against Adenosine A1 receptor using [3H]CHA in rat brain membra... | 2909748 |
| Adenosine A2 receptor | Ki | = | 2100.0 | nM | 5.68 | Binding affinity against Adenosine A2 receptor using [3H]NECA with 50 nM CPA in ... | 2909748 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2909748 | 10.1021/jm00121a002 | Adenosine receptor A1 | 1 |
| 2909748 | 10.1021/jm00121a002 | Adenosine A2 receptor | 1 |
| 2909748 | 10.1021/jm00121a002 | Adenosine receptors; A1 & A2 | 1 |
Data from ChEMBL 36 via Core Engine