Compound Detail
CHEMBL606507
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COc1cc(OC)cc(C(CNc2ncnc3c2ncn3C2O[C@H](CO)[C@@H](O)[C@H]2O)c2ccccc2)c1
Basic Information
| ChEMBL ID | CHEMBL606507 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IMOWESORRYDLBB-GDXCLVGASA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
507.6
MW (Da)
1.70
ALogP
11
HBA
4
HBD
144.0
PSA (Ų)
0.26
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine A2 receptor CHEMBL2094117 | Ki | 8.21 | 8.21 | 6.1 | 2 |
| Adenosine receptor A1 CHEMBL318 | Ki | 7.52 | 7.52 | 30.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine A2 receptor | Ki | = | 6.1 | nM | 8.21 | Inhibition of binding of [3H]NECA to adenosine A2 receptor of rat striatal membr... | 2754691 |
| Adenosine A2 receptor | Ki | = | 6.1 | nM | 8.21 | Binding affinity at adenosine A2 receptor from rat striatal membranes by [3H]NEC... | 3385722 |
| Adenosine receptor A1 | Ki | = | 30.0 | nM | 7.52 | Inhibition of binding of [3H]N6-cyclohexyladenosine to adenosine A1 receptor of ... | 2754691 |
| Adenosine receptor A1 | Ki | = | 30.2 | nM | 7.52 | Binding affinity at adenosine A1 receptor from rat brain membranes by [3H]N6-cyc... | 3385722 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2754691 | 10.1021/jm00128a002 | Adenosine receptor A1 | 1 |
| 2754691 | 10.1021/jm00128a002 | Adenosine A2 receptor | 1 |
| 2754691 | 10.1021/jm00128a002 | Adenosine receptors; A1 & A2 | 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