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Compound Detail

CHEMBL3142401

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CCCc1ccc(-c2cc3cn([C@H]4C[C@H](O)[C@@H](CO)O4)c(=O)nc3s2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3142401
Phase Preclinical
Structure Type MOL
InChI Key VDPYXBKQUUQGAI-LZLYRXPVSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

386.5
MW (Da)
2.72
ALogP
7
HBA
2
HBD
84.6
PSA (Ų)
0.70
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22N2O4S
MW 386.47
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness 0.14

Activity Summary

EC50 2 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human alphaherpesvirus 3
CHEMBL613132
 EC50 7.22 7.135 60.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human alphaherpesvirus 3 EC50 = 60.0 nM 7.22 Antiviral activity against Varicella-Zoster virus (YS) 15109620
Human alphaherpesvirus 3 EC50 = 90.0 nM 7.05 Antiviral activity against Varicella-Zoster virus (OKA) 15109620

Literature References

PubMed DOI Target Context # Activities
15109620 10.1016/j.bmcl.2004.03.029 Human alphaherpesvirus 3 3
15109620 10.1016/j.bmcl.2004.03.029 HeLa 2

Data from ChEMBL 36 via Core Engine