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Compound Detail

CHEMBL3922869

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CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4c(n3)C(=O)N(c3ccc(F)cc3)CO4)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3922869
Phase Preclinical
Structure Type MOL
InChI Key MFARMFXLOUWZSG-UHFFFAOYSA-N
2
Targets
10
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

618.6
MW (Da)
5.19
ALogP
7
HBA
1
HBD
122.0
PSA (Ų)
0.28
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H24F2N4O6S
MW 618.62
Aromatic Rings 5
Heavy Atoms 44
NP-Likeness -0.87

Activity Summary

EC50 8 meas. best 8.82
IC50 2 meas. best 8.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RNA-directed RNA polymerase
CHEMBL4296320
 EC50 8.82 7.4738 1.5 8
Hepatitis C virus serine protease, NS3/NS4A
CHEMBL2095231
 IC50 8.48 8.045 3.3 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RNA-directed RNA polymerase EC50 = 1.5 nM 8.82 Non-nucleoside inhibition of NS5B polymerase in HCV genotype 3a by Taqman probe ... 32061500
Hepatitis C virus serine protease, NS3/NS4A IC50 = 3.341 nM 8.48 ELISA-Based Assay: Stable neomycin phosphotransferase encoding replicons-harbori... -
RNA-directed RNA polymerase EC50 = 3.8 nM 8.42 Non-nucleoside inhibition of NS5B polymerase in HCV genotype 1b by Taqman probe ... 32061500
RNA-directed RNA polymerase EC50 = 8.4 nM 8.08 Non-nucleoside inhibition of NS5B polymerase in HCV genotype 4a by Taqman probe ... 32061500
RNA-directed RNA polymerase EC50 = 19.0 nM 7.72 Non-nucleoside inhibition of NS5B polymerase in HCV genotype 1a by Taqman probe ... 32061500
RNA-directed RNA polymerase EC50 = 19.0 nM 7.72 Non-nucleoside inhibition of NS5B polymerase in HCV genotype 2b by Taqman probe ... 32061500
Hepatitis C virus serine protease, NS3/NS4A IC50 = 24.83 nM 7.61 ELISA-Based Assay: Stable neomycin phosphotransferase encoding replicons-harbori... -
RNA-directed RNA polymerase EC50 = 151.0 nM 6.82 Non-nucleoside inhibition of NS5B polymerase in HCV genotype 2a by Taqman probe ... 32061500
RNA-directed RNA polymerase EC50 = 452.0 nM 6.34 Non-nucleoside inhibition of NS5B polymerase C316Y mutant in HCV genotype 1a by ... 32061500
RNA-directed RNA polymerase EC50 = 1356.0 nM 5.87 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