Compound Detail
CHEMBL2235590
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OC[C@H]1O[C@@H](n2cnc3c(NC4CCCc5ccccc5C4)ncnc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL2235590 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WZOCITDKIJDZHG-BWZSZYTASA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
411.5
MW (Da)
0.80
ALogP
9
HBA
4
HBD
125.5
PSA (Ų)
0.46
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | Ki | 7.59 | 7.59 | 25.4 | 1 |
| Adenosine A2 receptor CHEMBL2094117 | Ki | 5.91 | 5.91 | 1234.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 25.4 | nM | 7.59 | Binding affinity towards adenosine A1 receptor | 2002448 |
| Adenosine A2 receptor | Ki | = | 1234.0 | nM | 5.91 | Binding affinity towards adenosine A2 receptor | 2002448 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2002448 | 10.1021/jm00107a025 | Rattus norvegicus | 2 |
| 2002448 | 10.1021/jm00107a025 | Adenosine receptor A1 | 1 |
| 2002448 | 10.1021/jm00107a025 | Adenosine A2 receptor | 1 |
| 2002448 | 10.1021/jm00107a025 | Adenosine receptors; A1 & A2 | 1 |
| 3012086 | 10.1021/jm00156a016 | Adenosine A2 receptor | 1 |
| 3012086 | 10.1021/jm00156a016 | ADMET | 1 |
| - | 10.1007/s00044-010-9478-z | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine