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Compound Detail

CHEMBL4872547

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COc1ccc2nc(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C/CCCCC[C@H](NC(=O)OC5(C(F)(F)F)CCC5)C(=O)N4C3)c(C(F)(F)F)nc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4872547
Phase Preclinical
Structure Type MOL
InChI Key KWAMFFSETRPXMK-DFQPODQJSA-N
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

874.9
MW (Da)
4.98
ALogP
11
HBA
3
HBD
195.2
PSA (Ų)
0.24
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C38H44F6N6O9S
MW 874.86
Aromatic Rings 2
Heavy Atoms 60
NP-Likeness 0.04

Activity Summary

EC50 4 meas. best 8.85
Ki 3 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatitis C virus
CHEMBL379
 EC50 8.85 7.825 1.4 4
Hepatitis C virus serine protease, NS3/NS4A
CHEMBL2095231
 Ki 8.7 7.79 2.0 2
Unchecked
CHEMBL612545
 Ki 7.92 7.92 12.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatitis C virus EC50 = 1.4 nM 8.85 Antiviral activity against HCV genotype 1b infected in human Huh7 cells incubate... 34405680
Hepatitis C virus serine protease, NS3/NS4A Ki = 2.0 nM 8.7 Inhibition of HCV GT-1a NS3/4a protease using Ac-DE-D(Edans)-EE-Abu-c-[COO]-AS-K... 34405680
Hepatitis C virus EC50 = 5.1 nM 8.29 Antiviral activity against HCV genotype 1b harboring A156T mutant infected in hu... 34405680
Hepatitis C virus EC50 = 7.8 nM 8.11 Antiviral activity against HCV genotype 1b harboring D168A mutant infected in hu... 34405680
Unchecked Ki = 12.0 nM 7.92 Inhibition of HCV NS3/4a protease D168A mutant using Ac-DE-D(Edans)-EE-Abu-c-[CO... 34405680
Hepatitis C virus serine protease, NS3/NS4A Ki = 133.0 nM 6.88 Inhibition of HCV GT-3a NS3/4a protease using Ac-DE-D(Edans)-EE-Abu-c-[COO]-AS-K... 34405680
Hepatitis C virus EC50 = 900.0 nM 6.05 Antiviral activity against HCV genotype 3a infected in human Huh7.5 cells incuba... 34405680

Literature References

PubMed DOI Target Context # Activities
34405680 10.1021/acs.jmedchem.1c00554 Hepatitis C virus 4
34405680 10.1021/acs.jmedchem.1c00554 Hepatitis C virus serine protease, NS3/NS4A 2
34405680 10.1021/acs.jmedchem.1c00554 Unchecked 1

Data from ChEMBL 36 via Core Engine