Compound Detail
CHEMBL398587
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CNc1nc(-n2cc(-c3ccccn3)cn2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL398587 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QNEMXBBBHJLADK-SCFUHWHPSA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
424.4
MW (Da)
-0.27
ALogP
12
HBA
4
HBD
156.3
PSA (Ų)
0.34
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 8.7 | 8.7 | 2.0 | 3 |
| Adenosine receptor A1 CHEMBL226 | Ki | 5.42 | 5.42 | 3800.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 2.0 | nM | 8.7 | Displacement of [125I]-AB MECA from recombinant human adenosine A3 receptor expr... | 15341491 |
| Adenosine receptor A3 | Ki | = | 2.0 | nM | 8.7 | Displacement of [125I]ABMECA from adenosine A3 receptor expressed in CHO cells | 17045477 |
| Adenosine receptor A3 | Ki | = | 2.0 | nM | 8.7 | Displacement of [125I]I-AB-MECA from human recombinant adenosine A3 receptor exp... | 22468757 |
| Adenosine receptor A1 | Ki | = | 3800.0 | nM | 5.42 | Displacement of [3H]CCPA from recombinant human adenosine A1 receptor expressed ... | 15341491 |
| Adenosine receptor A1 | Ki | = | 3800.0 | nM | 5.42 | Displacement of [3H]CPX from adenosine A1 receptor in DDT membranes | 17045477 |
| Adenosine receptor A1 | Ki | = | 3800.0 | nM | 5.42 | Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed ... | 22468757 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15341491 | 10.1021/jm049682h | Adenosine receptor A3 | 1 |
| 15341491 | 10.1021/jm049682h | Adenosine receptor A1 | 1 |
| 15341491 | 10.1021/jm049682h | Adenosine receptor A2a | 1 |
| 15341491 | 10.1021/jm049682h | Adenosine receptors; A1 & A3 | 1 |
| 15341491 | 10.1021/jm049682h | Adenosine receptors; A2a & A3 | 1 |
| 17045477 | 10.1016/j.bmcl.2006.09.065 | Adenosine receptor A1 | 1 |
| 17045477 | 10.1016/j.bmcl.2006.09.065 | Adenosine receptor A3 | 1 |
| 22468757 | 10.1021/jm300087j | Adenosine receptor A1 | 1 |
| 22468757 | 10.1021/jm300087j | Adenosine receptors; A1 & A3 | 1 |
| 22468757 | 10.1021/jm300087j | Adenosine receptor A3 | 1 |
| 22468757 | 10.1021/jm300087j | Adenosine receptor A2a | 1 |
| 22468757 | 10.1021/jm300087j | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine