Compound Detail
CHEMBL3143935
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Basic Information
| ChEMBL ID | CHEMBL3143935 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NKCIAXNYJIRBFY-VCKSIFHUSA-N |
3
Targets
5
Activities
3
Assay Types
3
PK Parameters
5
Publications
0
Known Names
Molecular Properties
343.3
MW (Da)
-0.43
ALogP
8
HBA
3
HBD
119.1
PSA (Ų)
0.69
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.52
Ki 2 meas. best 6.52
EC50 1 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidine kinase CHEMBL1795127 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| Thymidine kinase CHEMBL1795127 | Ki | 6.52 | 6.52 | 300.0 | 1 |
| Thymidine kinase CHEMBL1820 | EC50 | 6.52 | 6.52 | 300.0 | 1 |
| Thymidine kinase CHEMBL1820 | Ki | 6.16 | 6.16 | 700.0 | 1 |
| Thymidine kinase CHEMBL3415 | IC50 | 5.6 | 5.6 | 2500.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.125 | hr | Mus musculus |
| T1/2 | 1.0 | hr | Mus musculus |
| Vd | 0.4 | L.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidine kinase | EC50 | = | 300.0 | nM | 6.52 | Inhibitory activity against Herpes simplex virus type-I specific thymidine kinas... | 2840499 |
| Thymidine kinase | IC50 | = | 300.0 | nM | 6.52 | Inhibition of HSV-1 thymidine kinase, 1 uM [3H]thymidine and ATP as phosphate do... | 7837239 |
| Thymidine kinase | Ki | = | 300.0 | nM | 6.52 | Inhibition of TdR phosphorylation using thymidine kinase (TK) assay for herpes s... | 2153203 |
| Thymidine kinase | Ki | = | 700.0 | nM | 6.16 | Inhibition of TdR phosphorylation using thymidine kinase (TK) assay for herpes s... | 2153203 |
| Thymidine kinase | IC50 | = | 2500.0 | nM | 5.6 | Inhibition of HSV-2 thymidine kinase, 2 uM [3H]thymidine and ATP as phosphate do... | 7837239 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7837239 | 10.1021/jm00001a010 | Mus musculus | 5 |
| 7837239 | 10.1021/jm00001a010 | Thymidine kinase | 2 |
| 2153203 | 10.1021/jm00163a033 | Thymidine kinase | 2 |
| 2840499 | 10.1021/jm00403a004 | Thymidine kinase | 1 |
| 2840499 | 10.1021/jm00403a004 | Thymidine kinase, cytosolic | 1 |
Data from ChEMBL 36 via Core Engine