Compound Detail
CHEMBL2181970
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OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4C[C@H]4c4cccc(C(F)(F)F)c4)ncnc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL2181970 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JIRGTKPVZYPJCV-ZVWXDJDZSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
451.4
MW (Da)
1.42
ALogP
9
HBA
4
HBD
125.5
PSA (Ų)
0.46
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 8.72 | 8.72 | 1.9 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 7.8 | 7.8 | 16.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 6.98 | 6.98 | 104.0 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 6.34 | 6.34 | 459.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 5.62 | 5.62 | 2370.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 1.9 | nM | 8.72 | Displacement of [125I]I-AB-MECA from human recombinant adenosine A3 receptor exp... | 22468757 |
| Adenosine receptor A1 | Ki | = | 16.0 | nM | 7.8 | Displacement of [3H]CCPA from rat adenosine A1 receptor expressed in CHO cells a... | 22468757 |
| Adenosine receptor A1 | Ki | = | 104.0 | nM | 6.98 | Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed ... | 22468757 |
| Adenosine receptor A2a | Ki | = | 459.0 | nM | 6.34 | Displacement of [3H]CGS21680 from rat adenosine A2A receptor expressed in CHO ce... | 22468757 |
| Adenosine receptor A2a | Ki | = | 2370.0 | nM | 5.62 | 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 A2a | 2 |
| 22468757 | 10.1021/jm300087j | Adenosine receptor A1 | 2 |
| 22468757 | 10.1021/jm300087j | Unchecked | 1 |
| 22468757 | 10.1021/jm300087j | Adenosine receptors; A1 & A3 | 1 |
| 22468757 | 10.1021/jm300087j | Adenosine receptor A3 | 1 |
Data from ChEMBL 36 via Core Engine