Compound Detail
CHEMBL378069
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COc1ccc(Cl)cc1CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](CN)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL378069 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SESOMNINYWTXPA-OZSDWXKXSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
434.9
MW (Da)
0.93
ALogP
10
HBA
4
HBD
140.6
PSA (Ų)
0.43
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 6.15 | 5.43 | 709.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 709.0 | nM | 6.15 | Displacement of [125I]I-AB-MECA from human adenosine A3 receptor H272E mutant ex... | 16640329 |
| Adenosine receptor A3 | Ki | = | 2000.0 | nM | 5.7 | Displacement of [125I]I-AB-MECA from human adenosine A3 receptor H272D mutant ex... | 16640329 |
| Adenosine receptor A3 | Ki | = | 9800.0 | nM | 5.01 | Displacement of [125I]I-AB-MECA from human adenosine A3 receptor T94A mutant exp... | 16640329 |
| Adenosine receptor A3 | Ki | = | 13800.0 | nM | 4.86 | Displacement of [125I]I-AB-MECA from wild type adenosine A3 receptor expressed i... | 16640329 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16640329 | 10.1021/jm050968b | Adenosine receptor A3 | 6 |
Data from ChEMBL 36 via Core Engine