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Compound Detail

CHEMBL4641600

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CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4nc(C)n(Cc5ccc(F)cc5F)c(=O)c4c3)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4641600
Phase Preclinical
Structure Type MOL
InChI Key SPBXSKMMCUDAAJ-UHFFFAOYSA-N
1
Targets
8
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

660.7
MW (Da)
6.01
ALogP
7
HBA
1
HBD
114.5
PSA (Ų)
0.22
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H27F3N4O5S
MW 660.67
Aromatic Rings 6
Heavy Atoms 47
NP-Likeness -1.11

Activity Summary

EC50 8 meas. best 9.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RNA-directed RNA polymerase
CHEMBL4296320
 EC50 9.3 8.6488 0.5 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RNA-directed RNA polymerase EC50 = 0.5 nM 9.3 Non-nucleoside inhibition of NS5B polymerase in HCV genotype 1a by Taqman probe ... 32061500
RNA-directed RNA polymerase EC50 = 0.7 nM 9.15 Non-nucleoside inhibition of NS5B polymerase in HCV genotype 4a by Taqman probe ... 32061500
RNA-directed RNA polymerase EC50 = 0.8 nM 9.1 Non-nucleoside inhibition of NS5B polymerase in HCV genotype 1b by Taqman probe ... 32061500
RNA-directed RNA polymerase EC50 = 0.9 nM 9.05 Non-nucleoside inhibition of NS5B polymerase in HCV genotype 3a by Taqman probe ... 32061500
RNA-directed RNA polymerase EC50 = 5.4 nM 8.27 Non-nucleoside inhibition of NS5B polymerase in HCV genotype 2b by Taqman probe ... 32061500
RNA-directed RNA polymerase EC50 = 5.4 nM 8.27 Non-nucleoside inhibition of NS5B polymerase C316Y mutant in HCV genotype 1a by ... 32061500
RNA-directed RNA polymerase EC50 = 8.3 nM 8.08 Non-nucleoside inhibition of NS5B polymerase in HCV genotype 2a by Taqman probe ... 32061500
RNA-directed RNA polymerase EC50 = 10.6 nM 7.97 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