Compound Detail
CHEMBL206085
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CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1NC(N)=O
Basic Information
| ChEMBL ID | CHEMBL206085 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MOFHRCSJJXUHRR-MHMFGPJMSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
552.3
MW (Da)
0.08
ALogP
9
HBA
5
HBD
169.3
PSA (Ų)
0.27
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 5.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 5.57 | 5.57 | 2700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 2700.0 | nM | 5.57 | Displacement of [125I]I-AB-MECA from human adenosine A3 receptor H272E mutant ex... | 16640329 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16640329 | 10.1021/jm050968b | Adenosine receptor A3 | 2 |
| 16640329 | 10.1021/jm050968b | Adenosine receptor A1 | 1 |
| 16640329 | 10.1021/jm050968b | Adenosine receptor A2a | 1 |
Data from ChEMBL 36 via Core Engine