Compound Detail
CHEMBL382194
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NC(=O)N[C@H]1[C@@H](O)[C@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)O[C@@H]1CO
Basic Information
| ChEMBL ID | CHEMBL382194 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ABGDLYABGFCQLB-CTWCOEIASA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
525.3
MW (Da)
0.33
ALogP
9
HBA
5
HBD
160.4
PSA (Ų)
0.29
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.66
EC50 1 meas. best 6.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | EC50 | 6.75 | 6.75 | 180.0 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 6.66 | 6.495 | 220.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | EC50 | = | 180.0 | nM | 6.75 | Activity against human adenosine A3 receptor H272E mutant expressed in COS7 cell... | 16640329 |
| Adenosine receptor A3 | Ki | = | 220.0 | nM | 6.66 | Displacement of [125I]I-AB-MECA from human adenosine A3 receptor H272E mutant ex... | 16640329 |
| Adenosine receptor A3 | Ki | = | 470.0 | nM | 6.33 | 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 | 10 |
| 16640329 | 10.1021/jm050968b | Adenosine receptor A1 | 1 |
| 16640329 | 10.1021/jm050968b | Adenosine receptor A2a | 1 |
| 16640329 | 10.1021/jm050968b | Adenosine receptor A2b | 1 |
Data from ChEMBL 36 via Core Engine