Compound Detail
CHEMBL4755127
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CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC)nc(C#C[C@@H](O)c4ccccc4)nc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL4755127 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WZEOUDCZNWYPNQ-BNVVKXJLSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
452.5
MW (Da)
-0.29
ALogP
10
HBA
5
HBD
154.7
PSA (Ų)
0.33
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 9.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 9.12 | 9.12 | 0.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 0.75 | nM | 9.12 | Binding affinity to human A3AR assessed as inhibitor constant | 33062176 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33062176 | 10.1021/acsmedchemlett.9b00637 | Adenosine receptor A3 | 1 |
Data from ChEMBL 36 via Core Engine