Compound Detail
CHEMBL2181969
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O=C1NCCC12O[C@@H](n1cnc3c(NCc4cccc(I)c4)ncnc31)[C@H](O)[C@@H]2O
Basic Information
| ChEMBL ID | CHEMBL2181969 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GFHAZFGYXHKHAK-AGLNEJJOSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
1
Known Names
Molecular Properties
522.3
MW (Da)
0.55
ALogP
9
HBA
4
HBD
134.4
PSA (Ų)
0.37
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 7.54 | 7.535 | 29.0 | 2 |
| Adenosine receptor A1 CHEMBL226 | Ki | 4.92 | 4.92 | 12100.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 4.53 | 4.53 | 29800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 29.0 | nM | 7.54 | Displacement of [125I]I-AB-MECA from human recombinant adenosine A3 receptor exp... | 22468757 |
| Adenosine receptor A3 | Ki | = | 29.3 | nM | 7.53 | Binding affinity to Adenosine receptor A3 (unknown origin) | 26390077 |
| Adenosine receptor A1 | Ki | = | 12100.0 | nM | 4.92 | Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed ... | 22468757 |
| Adenosine receptor A2a | Ki | = | 29800.0 | nM | 4.53 | Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expre... | 22468757 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22468757 | 10.1021/jm300087j | Adenosine receptor A3 | 2 |
| 22468757 | 10.1021/jm300087j | Adenosine receptor A2a | 1 |
| 22468757 | 10.1021/jm300087j | Adenosine receptor A1 | 1 |
| 22468757 | 10.1021/jm300087j | Unchecked | 1 |
| 22468757 | 10.1021/jm300087j | Adenosine receptors; A1 & A3 | 1 |
| 26390077 | 10.1021/acs.jmedchem.5b00982 | Adenosine receptor A3 | 1 |
Data from ChEMBL 36 via Core Engine