Compound Detail
CHEMBL3143447
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
O=C1N=C(Nc2cccc(C(F)(F)F)c2)N=C2C1N=CN2[C@H]1C[C@H](O)[C@@H](CO)O1
Basic Information
| ChEMBL ID | CHEMBL3143447 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IBJFGVYDLOGAQY-VCKSIFHUSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
411.3
MW (Da)
0.59
ALogP
8
HBA
3
HBD
119.1
PSA (Ų)
0.67
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidine kinase CHEMBL3415 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| Thymidine kinase CHEMBL1795127 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidine kinase | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of HSV-2 thymidine kinase, 2 uM [3H]thymidine and ATP as phosphate do... | 7837239 |
| Thymidine kinase | IC50 | = | 4000.0 | nM | 5.4 | Inhibition of HSV-1 thymidine kinase, 1 uM [3H]thymidine and ATP as phosphate do... | 7837239 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7837239 | 10.1021/jm00001a010 | Thymidine kinase | 2 |
Data from ChEMBL 36 via Core Engine