Compound Detail
CHEMBL400233
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NCCCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cc(/C=C/Br)c(=O)[nH]c1=O
Basic Information
| ChEMBL ID | CHEMBL400233 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IQCSJPCYLWAYFM-ADZGCGJQSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
434.2
MW (Da)
-1.20
ALogP
9
HBA
4
HBD
156.9
PSA (Ų)
0.39
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidine kinase CHEMBL4784 | IC50 | 5.44 | 5.44 | 3600.0 | 1 |
| Thymidine kinase CHEMBL1795127 | IC50 | 4.77 | 4.77 | 17000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidine kinase | IC50 | = | 3600.0 | nM | 5.44 | Inhibition of VZV TK assessed as [methyl-3H]dThd phosphorylation | 17324575 |
| Thymidine kinase | IC50 | = | 17000.0 | nM | 4.77 | Inhibition of HSV1 TK assessed as [methyl-3H]dThd phosphorylation | 17324575 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17324575 | 10.1016/j.bmc.2007.01.049 | Thymidine kinase | 2 |
| 17324575 | 10.1016/j.bmc.2007.01.049 | Thymidine kinase, cytosolic | 1 |
| 17324575 | 10.1016/j.bmc.2007.01.049 | Thymidine kinase 2, mitochondrial | 1 |
| 17324575 | 10.1016/j.bmc.2007.01.049 | Deoxynucleoside kinase | 1 |
Data from ChEMBL 36 via Core Engine