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Compound Detail

CHEMBL3930991

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CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4nc(COC)n(Cc5ccc(F)cc5)c(=O)c4c3)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3930991
Phase Preclinical
Structure Type MOL
InChI Key JEXBFVYJJWHBRA-UHFFFAOYSA-N
2
Targets
10
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

672.7
MW (Da)
5.71
ALogP
8
HBA
1
HBD
123.7
PSA (Ų)
0.21
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H30F2N4O6S
MW 672.71
Aromatic Rings 6
Heavy Atoms 48
NP-Likeness -0.94

Activity Summary

EC50 8 meas. best 9.1
IC50 2 meas. best 8.61

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RNA-directed RNA polymerase
CHEMBL4296320
 EC50 9.1 8.51 0.8 8
Hepatitis C virus serine protease, NS3/NS4A
CHEMBL2095231
 IC50 8.61 8.6 2.5 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RNA-directed RNA polymerase EC50 = 0.8 nM 9.1 Non-nucleoside inhibition of NS5B polymerase in HCV genotype 3a by Taqman probe ... 32061500
RNA-directed RNA polymerase EC50 = 0.9 nM 9.05 Non-nucleoside inhibition of NS5B polymerase in HCV genotype 4a by Taqman probe ... 32061500
RNA-directed RNA polymerase EC50 = 2.1 nM 8.68 Non-nucleoside inhibition of NS5B polymerase in HCV genotype 1a by Taqman probe ... 32061500
RNA-directed RNA polymerase EC50 = 2.4 nM 8.62 Non-nucleoside inhibition of NS5B polymerase in HCV genotype 1b by Taqman probe ... 32061500
Hepatitis C virus serine protease, NS3/NS4A IC50 = 2.45 nM 8.61 ELISA-Based Assay: Stable neomycin phosphotransferase encoding replicons-harbori... -
Hepatitis C virus serine protease, NS3/NS4A IC50 = 2.566 nM 8.59 ELISA-Based Assay: Stable neomycin phosphotransferase encoding replicons-harbori... -
RNA-directed RNA polymerase EC50 = 3.7 nM 8.43 Non-nucleoside inhibition of NS5B polymerase in HCV genotype 2b by Taqman probe ... 32061500
RNA-directed RNA polymerase EC50 = 4.1 nM 8.39 Non-nucleoside inhibition of NS5B polymerase C316Y mutant in HCV genotype 1a by ... 32061500
RNA-directed RNA polymerase EC50 = 8.2 nM 8.09 Non-nucleoside inhibition of NS5B polymerase in HCV genotype 2a by Taqman probe ... 32061500
RNA-directed RNA polymerase EC50 = 19.1 nM 7.72 Non-nucleoside inhibition of NS5B polymerase S365A mutant in HCV genotype 1a by ... 32061500

Literature References

PubMed DOI Target Context # Activities
32061500 10.1016/j.bmcl.2020.127004 RNA-directed RNA polymerase 8

Data from ChEMBL 36 via Core Engine