Compound Detail
CHEMBL341031
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
OC[C@H]1O[C@@H](n2cnc3c(NCc4cccc5ccccc45)nc(NC4CCCCC4)nc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL341031 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YROOXPJQTAXOQW-HUBRGWSESA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
504.6
MW (Da)
2.95
ALogP
10
HBA
5
HBD
137.6
PSA (Ų)
0.26
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 4.99
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine A2 receptor CHEMBL2094117 | Ki | 4.99 | 4.99 | 10300.0 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 4.99 | 4.99 | 10300.0 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 4.35 | 4.35 | 45000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine A2 receptor | Ki | = | 10300.0 | nM | 4.99 | Inhibition of binding of [3H]NECA to adenosine A2 receptor of rat striatal membr... | 2754691 |
| Adenosine receptor A2a | Ki | = | 10300.0 | nM | 4.99 | Agonistic activity against Adenosine A2A receptor on rat striatal membranes | 10714510 |
| Adenosine receptor A1 | Ki | = | 45000.0 | nM | 4.35 | Inhibition of binding of [3H]N6-cyclohexyladenosine to adenosine A1 receptor of ... | 2754691 |
| Adenosine receptor A1 | Ki | = | 45000.0 | nM | 4.35 | Agonistic activity against Adenosine A1 receptor on rat whole-brain membranes | 10714510 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10714510 | 10.1016/s0960-894x(00)00017-2 | Adenosine receptor A2a | 2 |
| 10714510 | 10.1016/s0960-894x(00)00017-2 | Adenosine receptor A1 | 2 |
| 2754691 | 10.1021/jm00128a002 | Adenosine receptor A1 | 1 |
| 2754691 | 10.1021/jm00128a002 | Adenosine A2 receptor | 1 |
| 2754691 | 10.1021/jm00128a002 | Adenosine receptors; A1 & A2 | 1 |
Data from ChEMBL 36 via Core Engine