Compound Detail
CHEMBL529896
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O=C([C@H]1O[C@@H](n2cnc3c(NC4CC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)N1CCOCC1
Basic Information
| ChEMBL ID | CHEMBL529896 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AJXZRQCCFGADPR-MEQWQQMJSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
424.9
MW (Da)
-0.47
ALogP
10
HBA
3
HBD
134.9
PSA (Ų)
0.56
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 5.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 5.35 | 5.35 | 4466.8 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 4466.84 | nM | 5.35 | Displacement of [125I]I-AB-MEAC from human adenosine A3 receptor expressed in CH... | 18973967 |
| Adenosine receptor A3 | Ki | = | 4466.84 | nM | 5.35 | Inhibition of adenosine A3 receptor (unknown origin) | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18973967 | 10.1016/j.ejmech.2008.09.022 | Adenosine receptor A3 | 1 |
| - | 10.1039/C5MD00566C | Adenosine receptor A3 | 1 |
Data from ChEMBL 36 via Core Engine