Compound Detail
CHEMBL573032
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CNC(=O)[C@H]1O[C@@H](n2cnc3c(NC)nc(C#Cc4ccc(OC)cc4)nc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL573032 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GWUTYPOQNDVGIT-GRXQJBFDSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
438.4
MW (Da)
-0.36
ALogP
10
HBA
4
HBD
143.7
PSA (Ų)
0.40
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.48
EC50 1 meas. best 6.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 9.48 | 9.48 | 0.3 | 1 |
| Adenosine receptor A3 CHEMBL256 | EC50 | 6.62 | 6.62 | 240.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 5.15 | 5.15 | 7030.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 4.99 | 4.99 | 10200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 0.33 | nM | 9.48 | Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed ... | 19839592 |
| Adenosine receptor A3 | EC50 | = | 240.0 | nM | 6.62 | Agonist activity at human recombinant adenosine A3 receptor expressed in CHO cel... | 19839592 |
| Adenosine receptor A2a | Ki | = | 7030.0 | nM | 5.15 | Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed... | 19839592 |
| Adenosine receptor A1 | Ki | = | 10200.0 | nM | 4.99 | Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed ... | 19839592 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19839592 | 10.1021/jm900754g | Adenosine receptor A3 | 4 |
| 19839592 | 10.1021/jm900754g | Adenosine receptor A1 | 1 |
| 19839592 | 10.1021/jm900754g | Adenosine receptor A2a | 1 |
| 19839592 | 10.1021/jm900754g | Adenosine receptors; A1 & A3 | 1 |
| 19839592 | 10.1021/jm900754g | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine