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Compound Detail

CHEMBL3960796

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CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4nnn(Cc5ccc(F)cc5)c(=O)c4c3)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3960796
Phase Preclinical
Structure Type MOL
InChI Key INSJPGRKOSFBIE-UHFFFAOYSA-N
2
Targets
10
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

629.6
MW (Da)
4.95
ALogP
8
HBA
1
HBD
127.4
PSA (Ų)
0.26
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H25F2N5O5S
MW 629.65
Aromatic Rings 6
Heavy Atoms 45
NP-Likeness -1.13

Activity Summary

EC50 8 meas. best 9.1
IC50 2 meas. best 8.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RNA-directed RNA polymerase
CHEMBL4296320
 EC50 9.1 8.3088 0.8 8
Hepatitis C virus serine protease, NS3/NS4A
CHEMBL2095231
 IC50 8.25 8.115 5.6 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 = 1.4 nM 8.85 Non-nucleoside inhibition of NS5B polymerase in HCV genotype 4a by Taqman probe ... 32061500
RNA-directed RNA polymerase EC50 = 1.7 nM 8.77 Non-nucleoside inhibition of NS5B polymerase in HCV genotype 1a by Taqman probe ... 32061500
RNA-directed RNA polymerase EC50 = 3.9 nM 8.41 Non-nucleoside inhibition of NS5B polymerase in HCV genotype 1b by Taqman probe ... 32061500
RNA-directed RNA polymerase EC50 = 4.0 nM 8.4 Non-nucleoside inhibition of NS5B polymerase in HCV genotype 2b by Taqman probe ... 32061500
Hepatitis C virus serine protease, NS3/NS4A IC50 = 5.619 nM 8.25 ELISA-Based Assay: Stable neomycin phosphotransferase encoding replicons-harbori... -
Hepatitis C virus serine protease, NS3/NS4A IC50 = 10.53 nM 7.98 ELISA-Based Assay: Stable neomycin phosphotransferase encoding replicons-harbori... -
RNA-directed RNA polymerase EC50 = 11.8 nM 7.93 Non-nucleoside inhibition of NS5B polymerase C316Y mutant in HCV genotype 1a by ... 32061500
RNA-directed RNA polymerase EC50 = 13.0 nM 7.89 Non-nucleoside inhibition of NS5B polymerase in HCV genotype 2a by Taqman probe ... 32061500
RNA-directed RNA polymerase EC50 = 76.4 nM 7.12 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