Compound Detail
CHEMBL1277130
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CNC(=O)[C@H]1O[C@@H](n2cnc3c(NC)nc(C#Cc4ccc(C(C)=O)cc4)nc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL1277130 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YPSFQGDIUGRNDR-RQXXJAGISA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
450.5
MW (Da)
-0.16
ALogP
10
HBA
4
HBD
151.5
PSA (Ų)
0.31
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 9.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 9.48 | 9.48 | 0.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 0.3311 | nM | 9.48 | Binding affinity to human adenosine A3 receptor | 20943397 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20943397 | 10.1016/j.bmc.2010.09.038 | Adenosine receptors; A1 & A3 | 1 |
| 20943397 | 10.1016/j.bmc.2010.09.038 | Unchecked | 1 |
| 20943397 | 10.1016/j.bmc.2010.09.038 | Adenosine receptor A3 | 1 |
Data from ChEMBL 36 via Core Engine