Compound Detail
CHEMBL606505
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CC(CNc1ncnc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O)(c1ccccc1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL606505 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CTKGLULWNDCXGV-BPOYXTRHSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
461.5
MW (Da)
1.86
ALogP
9
HBA
4
HBD
125.5
PSA (Ų)
0.33
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine A2 receptor CHEMBL2094117 | Ki | 7.52 | 7.52 | 30.0 | 2 |
| Adenosine receptor A1 CHEMBL318 | Ki | 7.43 | 7.43 | 37.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine A2 receptor | Ki | = | 30.0 | nM | 7.52 | Binding affinity to A2 adenosine receptor in rat striatal membranes by [3H]NECA ... | 2888894 |
| Adenosine A2 receptor | Ki | = | 30.0 | nM | 7.52 | Binding affinity at adenosine A2 receptor from rat striatal membranes by [3H]NEC... | 3385722 |
| Adenosine receptor A1 | Ki | = | 37.0 | nM | 7.43 | Binding affinity to adenosine A1 receptor in rat whole brain membranes by [3H]N6... | 2888894 |
| Adenosine receptor A1 | Ki | = | 37.0 | nM | 7.43 | Binding affinity at adenosine A1 receptor from rat brain membranes by [3H]N6-cyc... | 3385722 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2888894 | 10.1021/jm00393a003 | Mus musculus | 2 |
| 2888894 | 10.1021/jm00393a003 | Adenosine receptor A1 | 1 |
| 2888894 | 10.1021/jm00393a003 | Adenosine A2 receptor | 1 |
| 3385722 | 10.1021/jm00402a004 | Adenosine receptor A1 | 1 |
| 3385722 | 10.1021/jm00402a004 | Adenosine A2 receptor | 1 |
| 3385722 | 10.1021/jm00402a004 | Adenosine receptors; A1 & A2 | 1 |
Data from ChEMBL 36 via Core Engine