Compound Detail
CHEMBL2113559
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COc1cc(/C=C/C=N/Nc2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)ccc1O
Basic Information
| ChEMBL ID | CHEMBL2113559 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GUWMTHIBQGCCPK-MUKMMEJISA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
457.4
MW (Da)
-0.15
ALogP
13
HBA
6
HBD
193.4
PSA (Ų)
0.20
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.55
Ki 2 meas. best 7.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL302 | Ki | 7.57 | 7.57 | 27.0 | 1 |
| Adenosine receptor A2a CHEMBL302 | EC50 | 6.55 | 6.55 | 281.0 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 6.26 | 6.26 | 545.0 | 1 |
| Adenosine receptor A1 CHEMBL318 | EC50 | 5.31 | 5.31 | 4890.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 27.0 | nM | 7.57 | Displacement of [3H]-CGS- 21680 from Adenosine A2A receptor of rat striatum | 7658444 |
| Adenosine receptor A2a | EC50 | = | 281.0 | nM | 6.55 | Functional activity at Adenosine A2A receptor as vasorelaxation of rat aorta | 7658444 |
| Adenosine receptor A1 | Ki | = | 545.0 | nM | 6.26 | Displacement of [3H]CHA from Adenosine A1 receptor of rat brain | 7658444 |
| Adenosine receptor A1 | EC50 | = | 4890.0 | nM | 5.31 | Activity at Adenosine A1 receptor of rat atria | 7658444 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7658444 | 10.1021/jm00018a017 | Adenosine receptor A1 | 2 |
| 7658444 | 10.1021/jm00018a017 | Adenosine receptor A2a | 2 |
| 7658444 | 10.1021/jm00018a017 | Adenosine receptors; A1 & A2a | 1 |
Data from ChEMBL 36 via Core Engine