Compound Detail
CHEMBL196955
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
CC(C)CNc1ncnc2c1c(-c1ccccc1)cn2[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL196955 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VSQRJMWTEZXIBW-RAXVHSSMSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
382.5
MW (Da)
2.81
ALogP
7
HBA
3
HBD
92.4
PSA (Ų)
0.63
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine kinase CHEMBL3589 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine kinase | IC50 | = | 140.0 | nM | 6.85 | Inhibitory activity against recombinant human adenosine kinase | 16302820 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16302820 | 10.1021/jm050394a | Adenosine kinase | 1 |
| 16302820 | 10.1021/jm050394a | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine