Compound Detail
CHEMBL558963
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Basic Information
| ChEMBL ID | CHEMBL558963 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KMFLFXBMRZINGM-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1196984 |
| Active Moiety | CHEMBL1196984 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
395.5
MW (Da)
2.74
ALogP
8
HBA
3
HBD
91.1
PSA (Ų)
0.53
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidine kinase CHEMBL3415 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
| Thymidine kinase CHEMBL1820 | IC50 | 5.15 | 5.15 | 7100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidine kinase | IC50 | = | 800.0 | nM | 6.1 | Inhibitory concentration against herpes simplex virus type 2 thymidine kinase | 15916444 |
| Thymidine kinase | IC50 | = | 7100.0 | nM | 5.15 | Inhibitory concentration against herpes simplex virus type 1 thymidine kinase | 15916444 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15916444 | 10.1021/jm049059x | Thymidine kinase | 2 |
Data from ChEMBL 36 via Core Engine