Compound Detail
CHEMBL411732
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O=S(=O)(O)c1ccc(Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
Basic Information
| ChEMBL ID | CHEMBL411732 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZUEJJBKBTNSMGJ-XNIJJKJLSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
423.4
MW (Da)
-0.57
ALogP
11
HBA
5
HBD
179.9
PSA (Ų)
0.33
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.9
IC50 1 meas. best 7.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.46 | 7.46 | 35.0 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 6.9 | 6.9 | 126.0 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 5.38 | 5.38 | 4200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 35.0 | nM | 7.46 | In vitro inhibition of isoprenaline-stimulated cAMP accumulation in DDT1-MF2 cel... | 10479279 |
| Adenosine receptor A1 | Ki | = | 126.0 | nM | 6.9 | Displacement of [3H]R-PIA from adenosine A1 receptor of Wistar rat forebrain | 10479279 |
| Adenosine receptor A2a | Ki | = | 4200.0 | nM | 5.38 | Displacement of [3H]-CGS- 21680 from adenosine A2A receptor of rat striatal tiss... | 10479279 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10479279 | 10.1021/jm960682u | Mus musculus | 2 |
| 18321038 | 10.1021/jm701442d | Adenosine receptor A2b | 2 |
| 10479279 | 10.1021/jm960682u | Adenosine receptor A1 | 1 |
| 10479279 | 10.1021/jm960682u | Adenosine receptor A2a | 1 |
| 10479279 | 10.1021/jm960682u | Unchecked | 1 |
| 10479279 | 10.1021/jm960682u | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine