Compound Detail
CHEMBL2113440
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OC[C@H]1O[C@@H](n2c(NC3CCCC3)nc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL2113440 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ROMXXAAQCYJBPP-NVQRDWNXSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
418.5
MW (Da)
1.15
ALogP
10
HBA
5
HBD
137.6
PSA (Ų)
0.47
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 5.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | Ki | 5.96 | 5.925 | 1090.0 | 2 |
| Adenosine A2 receptor CHEMBL2094117 | Ki | 4.34 | 4.34 | 45500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 1090.0 | nM | 5.96 | Displacement of [3H]DPCPX (without GTP) from Adenosine A1 receptor of rat cortic... | 8691477 |
| Adenosine receptor A1 | Ki | = | 1280.0 | nM | 5.89 | Displacement of [3H]DPCPX (with GTP) from Adenosine A1 receptor of rat cortical ... | 8691477 |
| Adenosine A2 receptor | Ki | = | 45500.0 | nM | 4.34 | 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 | Rattus norvegicus | 4 |
| 8691477 | 10.1021/jm950267m | Adenosine receptor A1 | 3 |
| 8691477 | 10.1021/jm950267m | Adenosine A2 receptor | 1 |
Data from ChEMBL 36 via Core Engine