Compound Detail
CHEMBL2113270
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Cc1ccc(S(=O)(=O)n2cc(CCOc3nc(NC(=N)N)c4ncn([C@@H]5O[C@H](CO)[C@@H](O)[C@H]5O)c4n3)c3ccccc32)cc1
Basic Information
| ChEMBL ID | CHEMBL2113270 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NUDAONZFDSLTMY-HUBRGWSESA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
622.7
MW (Da)
0.86
ALogP
13
HBA
6
HBD
223.7
PSA (Ų)
0.10
QED
3
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | Ki | 6.46 | 6.46 | 344.0 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 6.34 | 6.34 | 457.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 344.0 | nM | 6.46 | Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in CHO... | 17378544 |
| Adenosine receptor A3 | Ki | = | 457.0 | nM | 6.34 | Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CH... | 17378544 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17378544 | 10.1021/jm061278q | Adenosine receptor A3 | 2 |
| 17378544 | 10.1021/jm061278q | Adenosine receptor A2a | 1 |
| 17378544 | 10.1021/jm061278q | Adenosine receptor A2b | 1 |
| 17378544 | 10.1021/jm061278q | Adenosine receptor A1 | 1 |
Data from ChEMBL 36 via Core Engine