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Compound Detail

CHEMBL4639325

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CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4nnn(C(CO)c5ccc(F)cc5)c(=O)c4c3)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4639325
Phase Preclinical
Structure Type MOL
InChI Key HFHFKADRFFQQFW-UHFFFAOYSA-N
1
Targets
8
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

659.7
MW (Da)
4.49
ALogP
9
HBA
2
HBD
147.6
PSA (Ų)
0.24
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H27F2N5O6S
MW 659.67
Aromatic Rings 6
Heavy Atoms 47
NP-Likeness -0.87

Activity Summary

EC50 8 meas. best 9.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RNA-directed RNA polymerase
CHEMBL4296320
 EC50 9.05 7.7425 0.9 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
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 = 4.5 nM 8.35 Non-nucleoside inhibition of NS5B polymerase in HCV genotype 4a by Taqman probe ... 32061500
RNA-directed RNA polymerase EC50 = 5.6 nM 8.25 Non-nucleoside inhibition of NS5B polymerase in HCV genotype 1b by Taqman probe ... 32061500
RNA-directed RNA polymerase EC50 = 6.0 nM 8.22 Non-nucleoside inhibition of NS5B polymerase in HCV genotype 2b by Taqman probe ... 32061500
RNA-directed RNA polymerase EC50 = 7.3 nM 8.14 Non-nucleoside inhibition of NS5B polymerase in HCV genotype 1a by Taqman probe ... 32061500
RNA-directed RNA polymerase EC50 = 19.9 nM 7.7 Non-nucleoside inhibition of NS5B polymerase in HCV genotype 2a by Taqman probe ... 32061500
RNA-directed RNA polymerase EC50 = 522.5 nM 6.28 Non-nucleoside inhibition of NS5B polymerase C316Y mutant in HCV genotype 1a by ... 32061500
RNA-directed RNA polymerase EC50 = 1131.0 nM 5.95 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