Compound Detail
CHEMBL2113526
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CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(/C=C/c4ccccc4)nc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL2113526 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YCPVNMWILFLDCL-QBSSPZKCSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
410.4
MW (Da)
0.33
ALogP
9
HBA
4
HBD
148.4
PSA (Ų)
0.47
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.71
Ki 2 meas. best 6.93
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | Ki | 6.93 | 6.93 | 117.0 | 1 |
| Adenosine receptor A2a CHEMBL302 | EC50 | 6.71 | 6.71 | 194.0 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 6.63 | 6.63 | 234.0 | 1 |
| Adenosine receptor A1 CHEMBL318 | EC50 | 6.38 | 6.38 | 420.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 117.0 | nM | 6.93 | Displacement of [3H]CHA from Adenosine A1 receptor of rat brain | 8863798 |
| Adenosine receptor A2a | EC50 | = | 194.0 | nM | 6.71 | Vasorelaxation as Adenosine A2A receptor activity in rat aorta | 8863798 |
| Adenosine receptor A2a | Ki | = | 234.0 | nM | 6.63 | Displacement of [3H]-CGS- 51680 from Adenosine A2A receptor of rat striatum. | 8863798 |
| Adenosine receptor A1 | EC50 | = | 420.0 | nM | 6.38 | Adenosine A1 receptor mediated negative chronotropic activity in spontaneously b... | 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