Compound Detail
CHEMBL2113475
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CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4ccco4)ncnc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL2113475 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LPDCHGHGIIEPMA-MEQWQQMJSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
374.4
MW (Da)
-0.60
ALogP
10
HBA
4
HBD
147.6
PSA (Ų)
0.46
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL3360 | Ki | 6.14 | 6.14 | 720.0 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 5.21 | 5.21 | 6220.0 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 5.07 | 5.07 | 8610.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 720.0 | nM | 6.14 | Binding affinity determined by displacement of specific binding of [125I]N-(4-am... | 7707320 |
| Adenosine receptor A2a | Ki | = | 6220.0 | nM | 5.21 | Binding affinity to adenosine A2A receptor in rat striatal membranes by measurin... | 7707320 |
| Adenosine receptor A1 | Ki | = | 8610.0 | nM | 5.07 | Binding affinity to adenosine A1 receptor in rat brain membranes by measuring di... | 7707320 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7707320 | 10.1021/jm00007a014 | Adenosine receptor A1 | 1 |
| 7707320 | 10.1021/jm00007a014 | Adenosine receptor A2a | 1 |
| 7707320 | 10.1021/jm00007a014 | Adenosine receptor A3 | 1 |
Data from ChEMBL 36 via Core Engine