Compound Detail
CHEMBL2113448
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CCCCNc1ncnc2c1nc(NC1CCCC1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL2113448 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZJIUSLWAROXCDD-SCFUHWHPSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
406.5
MW (Da)
1.00
ALogP
10
HBA
5
HBD
137.6
PSA (Ų)
0.41
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | Ki | 6.12 | 6.095 | 760.0 | 2 |
| Adenosine A2 receptor CHEMBL2094117 | Ki | 4.45 | 4.45 | 35300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 760.0 | nM | 6.12 | Displacement of [3H]DPCPX (without GTP) from Adenosine A1 receptor of rat cortic... | 8691477 |
| Adenosine receptor A1 | Ki | = | 860.0 | nM | 6.07 | Displacement of [3H]DPCPX (with GTP) from Adenosine A1 receptor of rat cortical ... | 8691477 |
| Adenosine A2 receptor | Ki | = | 35300.0 | nM | 4.45 | Displacement of [3H]-CGS- 21680 from Adenosine A2 receptor of rat striatal membr... | 8691477 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8691477 | 10.1021/jm950267m | Adenosine receptor A1 | 3 |
| 8691477 | 10.1021/jm950267m | Adenosine A2 receptor | 1 |
Data from ChEMBL 36 via Core Engine