Compound Detail
CHEMBL396223
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CCCCCCc1cnc(-c2cc3cn([C@H]4C[C@H](O)[C@@H](CO)O4)c(=O)nc3o2)nc1
Basic Information
| ChEMBL ID | CHEMBL396223 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VDKALBWTOBDCPU-CGTJXYLNSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
414.5
MW (Da)
2.21
ALogP
9
HBA
2
HBD
123.5
PSA (Ų)
0.54
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.2
IC50 1 meas. best 4.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human alphaherpesvirus 3 CHEMBL613132 | EC50 | 6.2 | 6.175 | 630.0 | 2 |
| Thymidine kinase CHEMBL4784 | IC50 | 4.82 | 4.82 | 15000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human alphaherpesvirus 3 | EC50 | = | 630.0 | nM | 6.2 | Antiviral activity against TK+ VZV OKA in HEL cells assessed as reduction of vir... | 17622128 |
| Human alphaherpesvirus 3 | EC50 | = | 710.0 | nM | 6.15 | Antiviral activity against TK+ VZV YS in HEL cells assessed as reduction of viru... | 17622128 |
| Thymidine kinase | IC50 | = | 15000.0 | nM | 4.82 | Inhibition of VZV thymidine kinase | 17622128 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17622128 | 10.1021/jm070210n | Human alphaherpesvirus 3 | 4 |
| 17622128 | 10.1021/jm070210n | Human betaherpesvirus 5 | 2 |
| 17622128 | 10.1021/jm070210n | HEL | 2 |
| 17622128 | 10.1021/jm070210n | Thymidine kinase | 1 |
Data from ChEMBL 36 via Core Engine