Compound Detail
CHEMBL382812
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CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1CN
Basic Information
| ChEMBL ID | CHEMBL382812 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GYDFJIXNQHSXKC-OUFKLWKOSA-N |
1
Targets
6
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
523.3
MW (Da)
0.62
ALogP
9
HBA
4
HBD
140.2
PSA (Ų)
0.35
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 6.96 | 6.7717 | 110.0 | 6 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 110.0 | nM | 6.96 | Displacement of [125I]I-AB-MECA from human adenosine A3 receptor T94E mutant exp... | 16640329 |
| Adenosine receptor A3 | Ki | = | 120.0 | nM | 6.92 | Displacement of [125I]I-AB-MECA from human adenosine A3 receptor T94A mutant exp... | 16640329 |
| Adenosine receptor A3 | Ki | = | 120.0 | nM | 6.92 | Displacement of [125I]I-AB-MECA from human adenosine A3 receptor H272D mutant ex... | 16640329 |
| Adenosine receptor A3 | Ki | = | 137.0 | nM | 6.86 | Displacement of [125I]I-AB-MECA from wild type adenosine A3 receptor expressed i... | 16640329 |
| Adenosine receptor A3 | Ki | = | 185.0 | nM | 6.73 | Displacement of [125I]I-AB-MECA from human adenosine A3 receptor H272E mutant ex... | 16640329 |
| Adenosine receptor A3 | Ki | = | 570.0 | nM | 6.24 | Displacement of [125I]I-AB-MECA from human adenosine A3 receptor Q167E mutant ex... | 16640329 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16640329 | 10.1021/jm050968b | Adenosine receptor A3 | 6 |
Data from ChEMBL 36 via Core Engine