Compound Detail
CHEMBL2112182
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OC[C@H]1O[C@@H](n2cnc3c(N[C@H]4C[C@@H]5CCC4C5)ncnc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL2112182 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YKPCEENRZZBDMC-WYVWDHDKSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
361.4
MW (Da)
0.04
ALogP
9
HBA
4
HBD
125.5
PSA (Ų)
0.60
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | Ki | 9.52 | 9.52 | 0.3 | 2 |
| Adenosine A2 receptor CHEMBL2094117 | Ki | 5.86 | 5.86 | 1390.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 0.3 | nM | 9.52 | Binding affinity against adenosine A1 receptor using [3H]-CHA or [3H]PIA as radi... | 1738138 |
| Adenosine receptor A1 | Ki | = | 0.3 | nM | 9.52 | Binding affinity against Adenosine A1 receptor using [3H]CHA in rat brain membra... | 2909748 |
| Adenosine A2 receptor | Ki | = | 1390.0 | nM | 5.86 | Binding affinity against Adenosine A2 receptor using [3H]NECA with 50 nM CPA in ... | 2909748 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1738138 | 10.1021/jm00081a001 | Adenosine receptor A1 | 1 |
| 1738138 | 10.1021/jm00081a001 | Adenosine A2 receptor | 1 |
| 1738138 | 10.1021/jm00081a001 | Adenosine receptors; A1 & A2 | 1 |
| 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