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Compound Detail

CHEMBL3961836

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

Basic Information

ChEMBL ID CHEMBL3961836
Phase Preclinical
Structure Type MOL
InChI Key VMEBZEMJNJSXPG-UHFFFAOYSA-N
2
Targets
10
Activities
2
Assay Types
4
PK Parameters
3
Publications
0
Known Names

Molecular Properties

642.7
MW (Da)
5.87
ALogP
7
HBA
1
HBD
114.5
PSA (Ų)
0.23
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 C34H28F2N4O5S
MW 642.68
Aromatic Rings 6
Heavy Atoms 46
NP-Likeness -0.95

Activity Summary

EC50 8 meas. best 9.52
IC50 2 meas. best 8.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RNA-directed RNA polymerase
CHEMBL4296320
 EC50 9.52 8.8525 0.3 8
Hepatitis C virus serine protease, NS3/NS4A
CHEMBL2095231
 IC50 8.71 8.665 1.9 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 681.24 ng.hr.mL-1 Rattus norvegicus
CL 27.35 mL.min-1.kg-1 Rattus norvegicus
MRT 2.84 hr Rattus norvegicus
Vd 4.28 L.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RNA-directed RNA polymerase EC50 = 0.3 nM 9.52 Non-nucleoside inhibition of NS5B polymerase in HCV genotype 1a by Taqman probe ... 32061500
RNA-directed RNA polymerase EC50 = 0.6 nM 9.22 Non-nucleoside inhibition of NS5B polymerase in HCV genotype 3a by Taqman probe ... 32061500
RNA-directed RNA polymerase EC50 = 0.6 nM 9.22 Non-nucleoside inhibition of NS5B polymerase in HCV genotype 4a by Taqman probe ... 32061500
RNA-directed RNA polymerase EC50 = 1.1 nM 8.96 Non-nucleoside inhibition of NS5B polymerase in HCV genotype 1b by Taqman probe ... 32061500
RNA-directed RNA polymerase EC50 = 1.5 nM 8.82 Non-nucleoside inhibition of NS5B polymerase in HCV genotype 2b by Taqman probe ... 32061500
Hepatitis C virus serine protease, NS3/NS4A IC50 = 1.934 nM 8.71 ELISA-Based Assay: Stable neomycin phosphotransferase encoding replicons-harbori... -
Hepatitis C virus serine protease, NS3/NS4A IC50 = 2.421 nM 8.62 ELISA-Based Assay: Stable neomycin phosphotransferase encoding replicons-harbori... -
RNA-directed RNA polymerase EC50 = 2.9 nM 8.54 Non-nucleoside inhibition of NS5B polymerase C316Y mutant in HCV genotype 1a by ... 32061500
RNA-directed RNA polymerase EC50 = 4.1 nM 8.39 Non-nucleoside inhibition of NS5B polymerase in HCV genotype 2a by Taqman probe ... 32061500
RNA-directed RNA polymerase EC50 = 7.1 nM 8.15 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
32061500 10.1016/j.bmcl.2020.127004 ADMET 4
32061500 10.1016/j.bmcl.2020.127004 No relevant target 1

Data from ChEMBL 36 via Core Engine