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Compound Detail

CHEMBL4163461

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CCOC(=O)c1ccc(SCc2ccc3nc(OC)c(OC)nc3c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4163461
Phase Preclinical
Structure Type MOL
InChI Key XRBFBTVSRJPSKX-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

384.5
MW (Da)
4.12
ALogP
7
HBA
0
HBD
70.5
PSA (Ų)
0.45
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H20N2O4S
MW 384.46
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.09

Activity Summary

EC50 1 meas. best 7.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coxsackievirus B5
CHEMBL613555
 EC50 7.05 7.05 90.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coxsackievirus B5 EC50 = 90.0 nM 7.05 Antiviral activity against Coxsackievirus B5 Ohio-1 ATCC VR 29 infected in Afric... 29339251

Literature References

PubMed DOI Target Context # Activities
29339251 10.1016/j.ejmech.2017.12.083 Coxsackievirus B5 9
29339251 10.1016/j.ejmech.2017.12.083 Unchecked 2
29339251 10.1016/j.ejmech.2017.12.083 MT4 1
29339251 10.1016/j.ejmech.2017.12.083 Human immunodeficiency virus 1 1
29339251 10.1016/j.ejmech.2017.12.083 Bovine viral diarrhea virus 1 1
29339251 10.1016/j.ejmech.2017.12.083 BHK-21 1
29339251 10.1016/j.ejmech.2017.12.083 Yellow fever virus 1
29339251 10.1016/j.ejmech.2017.12.083 Mammalian orthoreovirus 1 1
29339251 10.1016/j.ejmech.2017.12.083 Vero 76 1
29339251 10.1016/j.ejmech.2017.12.083 Human poliovirus 1 strain Sabin 1
29339251 10.1016/j.ejmech.2017.12.083 Human orthopneumovirus 1
29339251 10.1016/j.ejmech.2017.12.083 Vesicular stomatitis Indiana virus 1
29339251 10.1016/j.ejmech.2017.12.083 Vaccinia virus 1
29339251 10.1016/j.ejmech.2017.12.083 Human alphaherpesvirus 1 1

Data from ChEMBL 36 via Core Engine