Compound Detail
CHEMBL207610
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CC(=O)NC[C@H]1[C@@H](O)[C@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)O[C@@H]1CO
Basic Information
| ChEMBL ID | CHEMBL207610 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OSENSEKVJGLPRN-MXHNKVEKSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
538.4
MW (Da)
1.05
ALogP
9
HBA
4
HBD
134.4
PSA (Ų)
0.33
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 6.16 | 6.08 | 700.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 700.0 | nM | 6.16 | Displacement of [125I]I-AB-MECA from human adenosine A3 receptor H272E mutant ex... | 16640329 |
| Adenosine receptor A3 | Ki | = | 1000.0 | nM | 6.0 | Displacement of [125I]I-AB-MECA from human adenosine A3 receptor H272D mutant ex... | 16640329 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16640329 | 10.1021/jm050968b | Adenosine receptor A3 | 7 |
Data from ChEMBL 36 via Core Engine