Compound Detail
CHEMBL606312
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O[C@H]1[C@@H](c2ccon2)OC(n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL606312 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BBYMTSRJCMVUJS-CJPRYEIISA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
554.7
MW (Da)
2.68
ALogP
10
HBA
3
HBD
131.3
PSA (Ų)
0.25
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 8.11 | 8.11 | 7.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 7.8 | nM | 8.11 | Binding affinity at human Adenosine A3 receptor expressed in HEK 293 cells by [1... | 10212125 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10212125 | 10.1021/jm981090+ | Adenosine receptor A3 | 1 |
Data from ChEMBL 36 via Core Engine