Compound Detail
CHEMBL603572
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COc1cc(OC)cc(C(CNc2nc(Nc3ccccc3)nc3c2ncn3C2O[C@H](CO)[C@@H](O)[C@H]2O)c2ccccc2)c1
Basic Information
| ChEMBL ID | CHEMBL603572 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BPNMKPHMQGZYIM-WRCJCCOTSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
598.7
MW (Da)
3.44
ALogP
12
HBA
5
HBD
156.0
PSA (Ų)
0.15
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine A2 receptor CHEMBL2094117 | Ki | 6.33 | 6.33 | 470.0 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 5.05 | 5.05 | 9000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine A2 receptor | Ki | = | 470.0 | nM | 6.33 | Inhibition of binding of [3H]NECA to adenosine A2 receptor of rat striatal membr... | 2754691 |
| Adenosine receptor A1 | Ki | = | 9000.0 | nM | 5.05 | Inhibition of binding of [3H]N6-cyclohexyladenosine to adenosine A1 receptor of ... | 2754691 |
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 |
Data from ChEMBL 36 via Core Engine