Compound Detail
CHEMBL1277040
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CNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#Cc4ccccc4)nc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL1277040 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QOCBWLXZAWZBSS-QCUYGVNKSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
394.4
MW (Da)
-0.83
ALogP
9
HBA
4
HBD
148.4
PSA (Ų)
0.41
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 8.14 | 8.14 | 7.2 | 2 |
| Adenosine receptor A2a CHEMBL251 | Ki | 5.75 | 5.75 | 1760.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 5.41 | 5.41 | 3920.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 7.3 | nM | 8.14 | Binding affinity to human adenosine A3 receptor | 20943397 |
| Adenosine receptor A3 | Ki | = | 7.244 | nM | 8.14 | Binding affinity to human adenosine A3 receptor | 20943397 |
| Adenosine receptor A2a | Ki | = | 1760.0 | nM | 5.75 | Binding affinity to human adenosine A2A receptor | 20943397 |
| Adenosine receptor A1 | Ki | = | 3920.0 | nM | 5.41 | Binding affinity to human adenosine A1 receptor | 20943397 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20943397 | 10.1016/j.bmc.2010.09.038 | Adenosine receptor A3 | 2 |
| 20943397 | 10.1016/j.bmc.2010.09.038 | Adenosine receptors; A1 & A3 | 1 |
| 20943397 | 10.1016/j.bmc.2010.09.038 | Adenosine receptor A2a | 1 |
| 20943397 | 10.1016/j.bmc.2010.09.038 | Adenosine receptor A1 | 1 |
Data from ChEMBL 36 via Core Engine