Compound Detail
CHEMBL2113221
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
[N-]=[N+]=NC[C@H]1S[C@@H](n2cnc3c(Nc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL2113221 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DXCMQCMXFAFGJV-XNIJJKJLSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
510.3
MW (Da)
2.82
ALogP
9
HBA
3
HBD
144.8
PSA (Ų)
0.21
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 7.66 | 7.15 | 22.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 22.0 | nM | 7.66 | Displacement of [125I]I-AB-MECA from wild type adenosine A3 receptor expressed i... | 16640329 |
| Adenosine receptor A3 | Ki | = | 230.0 | nM | 6.64 | Displacement of [125I]I-AB-MECA from human adenosine A3 receptor H272E mutant ex... | 16640329 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16640329 | 10.1021/jm050968b | Adenosine receptor A3 | 4 |
Data from ChEMBL 36 via Core Engine