Compound Detail
CHEMBL221982
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Basic Information
| ChEMBL ID | CHEMBL221982 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MBERTAKFBYOAHR-IVZWLZJFSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
270.3
MW (Da)
-0.87
ALogP
6
HBA
3
HBD
104.5
PSA (Ų)
0.66
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 4.7
IC50 1 meas. best 5.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidine kinase CHEMBL1075062 | IC50 | 5.38 | 5.38 | 4200.0 | 1 |
| Thymidine kinase, cytosolic CHEMBL2883 | Ki | 4.7 | 4.7 | 20000.0 | 1 |
| Thymidine kinase 2, mitochondrial CHEMBL4580 | Ki | 4.7 | 4.7 | 20000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidine kinase | IC50 | = | 4200.0 | nM | 5.38 | Inhibition of Herpes B virus recombinant thymidine kinase-mediated [3H]TdR phosp... | 17438061 |
| Thymidine kinase, cytosolic | Ki | = | 20000.0 | nM | 4.7 | Inhibition of human cytoplasmic thymidine kinase | 458818 |
| Thymidine kinase 2, mitochondrial | Ki | = | 20000.0 | nM | 4.7 | Inhibition of human mitochondrial thymidine kinase | 458818 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 3959027 | 10.1021/jm00154a012 | Human alphaherpesvirus 1 | 3 |
| 3959027 | 10.1021/jm00154a012 | Human alphaherpesvirus 2 | 3 |
| 3959027 | 10.1021/jm00154a012 | L1210 | 2 |
| 3959027 | 10.1021/jm00154a012 | Raji | 2 |
| 17438061 | 10.1128/aac.01284-06 | Thymidine kinase | 2 |
| 3959027 | 10.1021/jm00154a012 | Vaccinia virus | 1 |
| 3959027 | 10.1021/jm00154a012 | Vesicular stomatitis virus | 1 |
| 17341060 | 10.1021/jm061445m | ADMET | 1 |
| 458818 | 10.1021/jm00192a005 | Thymidine kinase, cytosolic | 1 |
| 458818 | 10.1021/jm00192a005 | Thymidine kinase 2, mitochondrial | 1 |
Data from ChEMBL 36 via Core Engine