Compound Detail
CHEMBL3350496
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Nc1ncnc2c1nc(/C=C/C(=O)c1ccccc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL3350496 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VRKBZQOPVJHRLW-VFIQZALSSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
397.4
MW (Da)
-0.08
ALogP
10
HBA
4
HBD
156.6
PSA (Ų)
0.34
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 5.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 5.01 | 5.01 | 9830.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 4.33 | 4.33 | 46600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 9830.0 | nM | 5.01 | [3H]NECA saturation binding in CHO cells expressing human Adenosine A3 receptor | 11459663 |
| Adenosine receptor A2a | Ki | = | 46600.0 | nM | 4.33 | [3H]NECA saturation binding in CHO cells expressing human recombinant A2A adenos... | 11459663 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11459663 | 10.1016/s0960-894x(01)00347-x | Adenosine receptor A3 | 2 |
| 11459663 | 10.1016/s0960-894x(01)00347-x | Adenosine receptor A1 | 1 |
| 11459663 | 10.1016/s0960-894x(01)00347-x | Adenosine receptor A2a | 1 |
| 11459663 | 10.1016/s0960-894x(01)00347-x | Adenosine receptor A2b | 1 |
Data from ChEMBL 36 via Core Engine