Compound Detail
CHEMBL611256
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CCCC/C=C\c1nc(N)c2ncn(C3O[C@H](C(=O)NCC)[C@@H](O)[C@H]3O)c2n1
Basic Information
| ChEMBL ID | CHEMBL611256 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UWLLGYMGKGHTKE-VNQJOJJRSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
390.4
MW (Da)
0.37
ALogP
9
HBA
4
HBD
148.4
PSA (Ų)
0.50
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.16
EC50 1 meas. best 6.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL302 | Ki | 7.16 | 7.16 | 70.0 | 1 |
| Adenosine receptor A2a CHEMBL302 | EC50 | 6.17 | 6.17 | 676.0 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 6.02 | 6.02 | 951.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 70.0 | nM | 7.16 | Displacement of [3H]-CGS- 51680 from Adenosine A2A receptor of rat striatum. | 8863798 |
| Adenosine receptor A2a | EC50 | = | 676.0 | nM | 6.17 | Vasorelaxation as Adenosine A2A receptor activity in rat aorta | 8863798 |
| Adenosine receptor A1 | Ki | = | 951.0 | nM | 6.02 | Displacement of [3H]CHA from Adenosine A1 receptor of rat brain | 8863798 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8863798 | 10.1021/jm960376g | Adenosine receptor A2a | 3 |
| 8863798 | 10.1021/jm960376g | Adenosine receptor A1 | 2 |
| 8863798 | 10.1021/jm960376g | Adenosine receptors; A1 & A2a | 1 |
Data from ChEMBL 36 via Core Engine