Compound Detail
CHEMBL223625
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CNC(=O)[C@H]1O[C@@H](n2cnc3c(NOC)nc(C#Cc4ccc(C(C)=O)cc4)nc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL223625 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VGHWQWQBYNQEDX-RQXXJAGISA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
466.4
MW (Da)
-0.23
ALogP
11
HBA
4
HBD
160.7
PSA (Ų)
0.22
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 8.6 | 8.6 | 2.5 | 2 |
| Adenosine receptor A2a CHEMBL251 | Ki | 4.98 | 4.98 | 10400.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 4.27 | 4.27 | 53800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 2.5 | nM | 8.6 | Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed ... | 17309246 |
| Adenosine receptor A3 | Ki | = | 2.512 | nM | 8.6 | Binding affinity to human adenosine A3 receptor | 20943397 |
| Adenosine receptor A2a | Ki | = | 10400.0 | nM | 4.98 | Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed... | 17309246 |
| Adenosine receptor A1 | Ki | = | 53800.0 | nM | 4.27 | Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed ... | 17309246 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17309246 | 10.1021/jm060963u | Adenosine receptor A3 | 2 |
| 17309246 | 10.1021/jm060963u | Adenosine receptor A1 | 1 |
| 17309246 | 10.1021/jm060963u | Adenosine receptor A2a | 1 |
| 17309246 | 10.1021/jm060963u | Adenosine receptors; A1 & A3 | 1 |
| 17309246 | 10.1021/jm060963u | Adenosine receptors; A2a & A3 | 1 |
| 20943397 | 10.1016/j.bmc.2010.09.038 | Adenosine receptors; A1 & A3 | 1 |
| 20943397 | 10.1016/j.bmc.2010.09.038 | Adenosine receptor A3 | 1 |
Data from ChEMBL 36 via Core Engine