Compound Detail
CHEMBL2113428
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CCSC[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL2113428 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PRBJEPLJYRFACJ-NVQRDWNXSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
527.4
MW (Da)
2.42
ALogP
9
HBA
3
HBD
105.3
PSA (Ų)
0.40
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.76
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 7.76 | 7.76 | 17.5 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 6.14 | 6.14 | 720.0 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 5.97 | 5.97 | 1081.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 17.5 | nM | 7.76 | Binding affinity at human Adenosine A3 receptor expressed in HEK 293 cells by [1... | 10212125 |
| Adenosine receptor A1 | Ki | = | 720.0 | nM | 6.14 | Displacement of [3H]DPCPX from rat cortical membranes Adenosine A1 receptor | 10212125 |
| Adenosine receptor A2a | Ki | = | 1081.0 | nM | 5.97 | Displacement of [3H]-CGS- 21680 from Adenosine A2A receptor of rat striatal memb... | 10212125 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10212125 | 10.1021/jm981090+ | Adenosine receptor A3 | 2 |
| 10212125 | 10.1021/jm981090+ | Adenosine receptor A1 | 1 |
| 10212125 | 10.1021/jm981090+ | Adenosine receptor A2a | 1 |
| 10212125 | 10.1021/jm981090+ | Adenosine receptors; A1 & A3 | 1 |
Data from ChEMBL 36 via Core Engine