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Compound Detail

CHEMBL3949897

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CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4ncn(Cc5ccccc5)c(=O)c4c3)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3949897
Phase Preclinical
Structure Type MOL
InChI Key JPGZCAXFIKAHMN-UHFFFAOYSA-N
2
Targets
10
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

610.7
MW (Da)
5.42
ALogP
7
HBA
1
HBD
114.5
PSA (Ų)
0.26
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H27FN4O5S
MW 610.67
Aromatic Rings 6
Heavy Atoms 44
NP-Likeness -0.95

Activity Summary

EC50 8 meas. best 8.92
IC50 2 meas. best 8.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RNA-directed RNA polymerase
CHEMBL4296320
 EC50 8.92 7.9988 1.2 8
Hepatitis C virus serine protease, NS3/NS4A
CHEMBL2095231
 IC50 8.2 8.095 6.2 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RNA-directed RNA polymerase EC50 = 1.2 nM 8.92 Non-nucleoside inhibition of NS5B polymerase in HCV genotype 3a by Taqman probe ... 32061500
RNA-directed RNA polymerase EC50 = 3.2 nM 8.49 Non-nucleoside inhibition of NS5B polymerase in HCV genotype 1a by Taqman probe ... 32061500
RNA-directed RNA polymerase EC50 = 3.5 nM 8.46 Non-nucleoside inhibition of NS5B polymerase in HCV genotype 1b by Taqman probe ... 32061500
RNA-directed RNA polymerase EC50 = 3.5 nM 8.46 Non-nucleoside inhibition of NS5B polymerase in HCV genotype 4a by Taqman probe ... 32061500
Hepatitis C virus serine protease, NS3/NS4A IC50 = 6.245 nM 8.2 ELISA-Based Assay: Stable neomycin phosphotransferase encoding replicons-harbori... -
RNA-directed RNA polymerase EC50 = 9.4 nM 8.03 Non-nucleoside inhibition of NS5B polymerase in HCV genotype 2b by Taqman probe ... 32061500
Hepatitis C virus serine protease, NS3/NS4A IC50 = 10.19 nM 7.99 ELISA-Based Assay: Stable neomycin phosphotransferase encoding replicons-harbori... -
RNA-directed RNA polymerase EC50 = 18.0 nM 7.75 Non-nucleoside inhibition of NS5B polymerase in HCV genotype 2a by Taqman probe ... 32061500
RNA-directed RNA polymerase EC50 = 69.8 nM 7.16 Non-nucleoside inhibition of NS5B polymerase C316Y mutant in HCV genotype 1a by ... 32061500
RNA-directed RNA polymerase EC50 = 190.4 nM 6.72 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