Compound Detail
CHEMBL2304158
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(/C=C/CCCc4ccccc4)nc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL2304158 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WFGDXVZGFMAXNH-VMHVOBJKSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
452.5
MW (Da)
1.20
ALogP
9
HBA
4
HBD
148.4
PSA (Ų)
0.37
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.46
EC50 1 meas. best 6.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL302 | Ki | 8.46 | 8.46 | 3.5 | 2 |
| Adenosine receptor A2a CHEMBL302 | EC50 | 6.24 | 6.24 | 576.0 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 5.99 | 5.99 | 1017.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 3.5 | nM | 8.46 | Displacement of [3H]-CGS- 51680 from Adenosine A2A receptor of rat striatum. | 8863798 |
| Adenosine receptor A2a | Ki | = | 3.5 | nM | 8.46 | Binding affinity against adenosine A2A receptor | 14584936 |
| Adenosine receptor A2a | EC50 | = | 576.0 | nM | 6.24 | Vasorelaxation as Adenosine A2A receptor activity in rat aorta | 8863798 |
| Adenosine receptor A1 | Ki | = | 1017.0 | nM | 5.99 | Displacement of [3H]CHA from Adenosine A1 receptor of rat brain | 8863798 |
| Adenosine receptor A1 | Ki | = | 1020.0 | nM | 5.99 | Binding affinity against Adenosine A1 receptor | 14584936 |
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 |
| 14584936 | 10.1021/jm0300431 | Adenosine receptor A2a | 1 |
| 14584936 | 10.1021/jm0300431 | Adenosine receptor A1 | 1 |
| 14584936 | 10.1021/jm0300431 | Adenosine receptors; A1 & A2a | 1 |
Data from ChEMBL 36 via Core Engine