Compound Detail
CHEMBL279391
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O=C(CCc1ccccc1)Nc1nc(NC2CCCC2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
Basic Information
| ChEMBL ID | CHEMBL279391 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OTQUGDYVSBJTMY-UGTJMOTHSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
482.5
MW (Da)
1.36
ALogP
10
HBA
5
HBD
154.7
PSA (Ų)
0.32
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL226 | Ki | 7.68 | 7.68 | 20.7 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 5.9 | 5.9 | 1250.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 5.25 | 5.25 | 5660.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 20.7 | nM | 7.68 | Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells | 15006389 |
| Adenosine receptor A3 | Ki | = | 1250.0 | nM | 5.9 | Displacement of [3H]NECA from human adenosine A3 receptor in stably transfected ... | 15006389 |
| Adenosine receptor A2a | Ki | = | 5660.0 | nM | 5.25 | Displacement of [3H]NECA from human adenosine A2A receptor in stably transfected... | 15006389 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15006389 | 10.1016/j.bmcl.2004.01.011 | Adenosine receptor A1 | 1 |
| 15006389 | 10.1016/j.bmcl.2004.01.011 | Adenosine receptor A2a | 1 |
| 15006389 | 10.1016/j.bmcl.2004.01.011 | Adenosine receptor A3 | 1 |
| 15006389 | 10.1016/j.bmcl.2004.01.011 | Adenosine receptors; A1 & A2a | 1 |
| 15006389 | 10.1016/j.bmcl.2004.01.011 | Adenosine receptors; A1 & A3 | 1 |
| 15006389 | 10.1016/j.bmcl.2004.01.011 | Adenosine receptor A2b | 1 |
Data from ChEMBL 36 via Core Engine