Compound Detail
CHEMBL71385
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OC[C@H]1C[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL71385 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JIBVHQBGLJITFH-CUBALJKWSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
481.3
MW (Da)
1.32
ALogP
8
HBA
4
HBD
116.3
PSA (Ų)
0.41
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 5.71
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 5.71 | 5.71 | 1960.0 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 4.59 | 4.59 | 25900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 1960.0 | nM | 5.71 | Displacement of [125I]- AB-MECA from human adenosine A3 receptor expressed in HE... | 10841798 |
| Adenosine receptor A1 | Ki | = | 25900.0 | nM | 4.59 | Displacement of [3H]R-PIA from rat brain membrane Adenosine A1 receptor | 10841798 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10841798 | 10.1021/jm9905965 | Adenosine receptor A1 | 3 |
| 10841798 | 10.1021/jm9905965 | Adenosine receptor A3 | 3 |
| 10841798 | 10.1021/jm9905965 | Adenosine receptor A2a | 1 |
| 10841798 | 10.1021/jm9905965 | Adenosine receptors; A1 & A3 | 1 |
Data from ChEMBL 36 via Core Engine