Compound Detail
CHEMBL605457
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OC[C@H]1OC(n2cnc3c(NCC(c4ccccc4)(c4ccccc4)c4ccccc4)ncnc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL605457 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TYGLBHYURDADCA-IRDNFDILSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
523.6
MW (Da)
2.88
ALogP
9
HBA
4
HBD
125.5
PSA (Ų)
0.23
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 4.84
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | Ki | 4.84 | 4.84 | 14300.0 | 1 |
| Adenosine A2 receptor CHEMBL2094117 | Ki | 4.58 | 4.58 | 26000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 14300.0 | nM | 4.84 | Binding affinity to adenosine A1 receptor in rat whole brain membranes by [3H]N6... | 2888894 |
| Adenosine A2 receptor | Ki | = | 26000.0 | nM | 4.58 | Binding affinity to A2 adenosine receptor in rat striatal membranes by [3H]NECA ... | 2888894 |
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 |
Data from ChEMBL 36 via Core Engine