Compound Detail
CHEMBL2092768
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COc1ccc2c(c1)C(Nc1ncnc3c1ncn3[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)CCC2
Basic Information
| ChEMBL ID | CHEMBL2092768 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PDCRQRXFQSQZOB-BWZSZYTASA-N |
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
427.5
MW (Da)
0.94
ALogP
10
HBA
4
HBD
134.8
PSA (Ų)
0.47
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | Ki | 7.92 | 7.05 | 12.1 | 3 |
| Adenosine A2 receptor CHEMBL2094117 | Ki | 6.56 | 5.7467 | 274.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 12.1 | nM | 7.92 | Binding affinity towards adenosine A1 receptor | 2002448 |
| Adenosine receptor A1 | Ki | = | 22.9 | nM | 7.64 | Binding affinity towards adenosine A1 receptor | 2002448 |
| Adenosine A2 receptor | Ki | = | 274.0 | nM | 6.56 | Binding affinity towards adenosine A2 receptor | 2002448 |
| Adenosine A2 receptor | Ki | = | 619.0 | nM | 6.21 | Binding affinity towards adenosine A2 receptor | 2002448 |
| Adenosine receptor A1 | Ki | = | 2580.0 | nM | 5.59 | Binding affinity towards adenosine A1 receptor | 2002448 |
| Adenosine A2 receptor | Ki | = | 34060.0 | nM | 4.47 | Binding affinity towards adenosine A2 receptor | 2002448 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2002448 | 10.1021/jm00107a025 | Rattus norvegicus | 6 |
| 2002448 | 10.1021/jm00107a025 | Adenosine receptor A1 | 3 |
| 2002448 | 10.1021/jm00107a025 | Adenosine A2 receptor | 3 |
| 2002448 | 10.1021/jm00107a025 | Adenosine receptors; A1 & A2 | 3 |
| - | 10.1007/s00044-010-9478-z | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine