Compound Detail
CHEMBL2113523
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CCCCCCCCOCCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
Basic Information
| ChEMBL ID | CHEMBL2113523 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ONWWIAOCSBHGKA-CIVUBGFFSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
447.5
MW (Da)
1.14
ALogP
10
HBA
4
HBD
148.8
PSA (Ų)
0.29
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine A2 receptor CHEMBL2094117 | Ki | 6.51 | 6.51 | 307.0 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 5.82 | 5.82 | 1498.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine A2 receptor | Ki | = | 307.0 | nM | 6.51 | Binding affinity against adenosine A2 receptor in rat striatal membranes using [... | 1732541 |
| Adenosine receptor A1 | Ki | = | 1498.0 | nM | 5.82 | Binding affinity against adenosine A1 receptor in rat brain membranes using [3H]... | 1732541 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1732541 | 10.1021/jm00080a007 | Rattus norvegicus | 2 |
| 1732541 | 10.1021/jm00080a007 | Adenosine receptor A1 | 1 |
| 1732541 | 10.1021/jm00080a007 | Adenosine A2 receptor | 1 |
| 1732541 | 10.1021/jm00080a007 | Adenosine receptors; A1 & A2 | 1 |
Data from ChEMBL 36 via Core Engine