Compound Detail
CHEMBL406254
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
Basic Information
| ChEMBL ID | CHEMBL406254 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JHBXNPBKSPYOFT-UHFFFAOYSA-N |
5
Targets
7
Activities
3
Assay Types
3
PK Parameters
9
Publications
0
Known Names
Molecular Properties
299.3
MW (Da)
1.64
ALogP
6
HBA
3
HBD
95.8
PSA (Ų)
0.60
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.8
EC50 1 meas.
Ki 1 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidine kinase, cytosolic CHEMBL2883 | Ki | 7.3 | 7.3 | 50.0 | 1 |
| Thymidine kinase CHEMBL1795127 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
| Thymidine kinase CHEMBL3415 | IC50 | 6.3 | 5.985 | 500.0 | 2 |
| Thymidine kinase CHEMBL1820 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
| Thymidine kinase CHEMBL1075062 | IC50 | 4.94 | 4.94 | 11500.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.2333 | hr | Mus musculus |
| T1/2 | 1.25 | hr | Mus musculus |
| Vd | 2.7 | L.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidine kinase, cytosolic | Ki | = | 50.0 | nM | 7.3 | Binding affinity towards HSV-1 thymidine kinase was determined | 7837239 |
| Thymidine kinase | IC50 | = | 160.0 | nM | 6.8 | Inhibition of HSV-1 thymidine kinase, 1 uM [3H]thymidine and ATP as phosphate do... | 7837239 |
| Thymidine kinase | IC50 | = | 500.0 | nM | 6.3 | Inhibitory concentration against herpes simplex virus type 2 thymidine kinase | 15916444 |
| Thymidine kinase | IC50 | = | 1300.0 | nM | 5.89 | Inhibitory concentration against herpes simplex virus type 1 thymidine kinase | 15916444 |
| Thymidine kinase | IC50 | = | 2150.0 | nM | 5.67 | Inhibition of HSV-2 thymidine kinase, 2 uM [3H]thymidine and ATP as phosphate do... | 7837239 |
| Thymidine kinase | IC50 | = | 11500.0 | nM | 4.94 | Inhibition of Herpes B virus recombinant thymidine kinase-mediated [3H]TdR phosp... | 17438061 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15916444 | 10.1021/jm049059x | Mus musculus | 12 |
| 7837239 | 10.1021/jm00001a010 | Mus musculus | 5 |
| 17438061 | 10.1128/aac.01284-06 | Thymidine kinase | 5 |
| 17438061 | 10.1128/aac.01284-06 | Macacine alphaherpesvirus 1 | 3 |
| 7837239 | 10.1021/jm00001a010 | Thymidine kinase | 2 |
| 15916444 | 10.1021/jm049059x | Thymidine kinase | 2 |
| 7837239 | 10.1021/jm00001a010 | Thymidine kinase, cytosolic | 1 |
| 17438061 | 10.1128/aac.01284-06 | Human alphaherpesvirus 1 | 1 |
| 17438061 | 10.1128/aac.01284-06 | Vero | 1 |
Data from ChEMBL 36 via Core Engine