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Compound Detail

CHEMBL4095027

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O=S(=O)(NCCNc1ccc(NCCNS(=O)(=O)c2ccc(Cl)cc2)cc1)c1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4095027
Phase Preclinical
Structure Type MOL
InChI Key YTPUPYSCFXAAMN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

543.5
MW (Da)
3.77
ALogP
6
HBA
4
HBD
116.4
PSA (Ų)
0.26
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H24Cl2N4O4S2
MW 543.50
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.04

Activity Summary

EC50 1 meas. best 4.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatitis C virus
CHEMBL379
 EC50 4.92 4.92 12100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatitis C virus EC50 = 12100.0 nM 4.92 Antiviral activity against HCV genotype 1b infected in human HuH5.2 cells with p... 27810598

Literature References

PubMed DOI Target Context # Activities
27810598 10.1016/j.ejmech.2016.10.043 Unchecked 2
27810598 10.1016/j.ejmech.2016.10.043 Hepatitis C virus 1
27810598 10.1016/j.ejmech.2016.10.043 Huh-5-2 1

Data from ChEMBL 36 via Core Engine