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Compound Detail

CHEMBL175882

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O=C(NCc1ccccc1Cl)Nc1ccsc1-c1nc(O)c(O)c(C(=O)O)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL175882
Phase Preclinical
Structure Type MOL
InChI Key COWNEZLXLGOWIV-UHFFFAOYSA-N
3
Targets
13
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

420.8
MW (Da)
3.29
ALogP
7
HBA
5
HBD
144.7
PSA (Ų)
0.43
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 C17H13ClN4O5S
MW 420.83
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.70

Activity Summary

IC50 11 meas. best 7.44
EC50 2 meas. best 5.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RNA-directed RNA polymerase
CHEMBL4296320
 IC50 7.44 7.1429 36.0 7
Genome polyprotein
CHEMBL4620
 IC50 7.0 7.0 100.0 1
Hepatitis C virus
CHEMBL379
 IC50 6.77 6.54 170.0 3
RNA-directed RNA polymerase
CHEMBL4296320
 EC50 5.51 5.27 3100.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RNA-directed RNA polymerase IC50 = 36.0 nM 7.44 Inhibitory activity against HCV 1b BK NS5B deltaC55 RNA polymerase involving man... 16509585
RNA-directed RNA polymerase IC50 = 44.0 nM 7.36 Inhibitory activity against HCV 2a BK NS5B deltaC21 RNA polymerase 16509585
RNA-directed RNA polymerase IC50 = 45.0 nM 7.35 Inhibitory activity against HCV 1b BK NS5B deltaC21 RNA polymerase 16509585
RNA-directed RNA polymerase IC50 = 48.0 nM 7.32 Inhibitory activity against HCV 3a BK NS5B deltaC21 RNA polymerase 16509585
Genome polyprotein IC50 = 100.0 nM 7.0 Inhibitory concentration against hepatitis C virus polymerase 15633995
RNA-directed RNA polymerase IC50 = 130.0 nM 6.89 Inhibitory activity against HCV 1b BK NS5B RNA polymerase 16509585
RNA-directed RNA polymerase IC50 = 150.0 nM 6.82 Inhibitory activity against HCV 1b BK NS5B deltaC55 RNA polymerase 16509585
RNA-directed RNA polymerase IC50 = 150.0 nM 6.82 Inhibitory activity against HCV 1b BK NS5B deltaC55 RNA polymerase involving mag... 16509585
Hepatitis C virus IC50 = 170.0 nM 6.77 Inhibition of HCV con1 Cdelta55 NS5B polymerase P156S mutant 19800789
Hepatitis C virus IC50 = 180.0 nM 6.75 Inhibition of wild type HCV con1 Cdelta55 NS5B polymerase 19800789
Hepatitis C virus IC50 = 800.0 nM 6.1 Inhibition of HCV con1 Cdelta55 NS5B polymerase G152E mutant 19800789
RNA-directed RNA polymerase EC50 = 3100.0 nM 5.51 Inhibition of replication of HCV 1b BK RNA in Huh7 cells 16509585
RNA-directed RNA polymerase EC50 = 9300.0 nM 5.03 Inhibitory activity against HCV 1b BK NS5B deltaC55 RNA polymerase 16509585

Literature References

PubMed DOI Target Context # Activities
16509585 10.1021/jm051064t RNA-directed RNA polymerase 9
19800789 10.1016/j.bmcl.2009.06.106 Hepatitis C virus 3
16509585 10.1021/jm051064t No relevant target 2
15633995 10.1021/jm0400101 Genome polyprotein 1
16509585 10.1021/jm051064t Huh-7 1

Data from ChEMBL 36 via Core Engine