Compound Detail
CHEMBL2181967
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OC[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1F
Basic Information
| ChEMBL ID | CHEMBL2181967 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BFUXSXWTXVGUOA-QQHRNGFRSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
519.7
MW (Da)
2.29
ALogP
8
HBA
3
HBD
105.3
PSA (Ų)
0.35
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 7.12 | 7.12 | 75.0 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 5.87 | 5.87 | 1350.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 5.33 | 5.33 | 4640.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 75.0 | nM | 7.12 | Displacement of [125I]I-AB-MECA from human recombinant adenosine A3 receptor exp... | 22468757 |
| Adenosine receptor A1 | Ki | = | 1350.0 | nM | 5.87 | Displacement of [3H]CCPA from rat adenosine A1 receptor expressed in CHO cells a... | 22468757 |
| Adenosine receptor A1 | Ki | = | 4640.0 | nM | 5.33 | Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed ... | 22468757 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22468757 | 10.1021/jm300087j | Adenosine receptor A3 | 2 |
| 22468757 | 10.1021/jm300087j | Adenosine receptor A1 | 2 |
| 22468757 | 10.1021/jm300087j | Adenosine receptors; A1 & A3 | 1 |
| 22468757 | 10.1021/jm300087j | Adenosine receptor A2a | 1 |
| 22468757 | 10.1021/jm300087j | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine