Compound Detail
CHEMBL382787
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CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccc(S(=O)(=O)Nc5ncccn5)cc4)ncnc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL382787 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QRRCPELOVIBHAK-GRXQJBFDSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
584.6
MW (Da)
-0.18
ALogP
13
HBA
6
HBD
235.5
PSA (Ų)
0.16
QED
3
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 6.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL3360 | Ki | 6.39 | 6.39 | 405.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 405.0 | nM | 6.39 | Displacement of [125I]AB-MECA from rat adenosine A3 receptor expressed in CHO ce... | 16356715 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16356715 | 10.1016/j.bmcl.2005.11.063 | Adenosine receptor A3 | 1 |
Data from ChEMBL 36 via Core Engine