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Compound Detail

CHEMBL4850597

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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)O[C@@H](C)C(C)C)C(=O)N4C3)c(C(F)(F)F)nc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4850597
Phase Preclinical
Structure Type MOL
InChI Key NEVFFERKSBAOKS-JXAYNMDZSA-N
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

822.9
MW (Da)
4.54
ALogP
11
HBA
3
HBD
195.2
PSA (Ų)
0.30
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C38H49F3N6O9S
MW 822.90
Aromatic Rings 2
Heavy Atoms 57
NP-Likeness 0.09

Activity Summary

EC50 4 meas. best 9.05
Ki 3 meas. best 8.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatitis C virus
CHEMBL379
 EC50 9.05 7.86 0.9 4
Hepatitis C virus serine protease, NS3/NS4A
CHEMBL2095231
 Ki 8.21 7.28 6.1 2
Unchecked
CHEMBL612545
 Ki 7.58 7.58 26.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatitis C virus EC50 = 0.9 nM 9.05 Antiviral activity against HCV genotype 1b infected in human Huh7 cells incubate... 34405680
Hepatitis C virus EC50 = 3.1 nM 8.51 Antiviral activity against HCV genotype 1b harboring D168A mutant infected in hu... 34405680
Hepatitis C virus serine protease, NS3/NS4A Ki = 6.1 nM 8.21 Inhibition of HCV GT-1a NS3/4a protease using Ac-DE-D(Edans)-EE-Abu-c-[COO]-AS-K... 34405680
Hepatitis C virus EC50 = 8.7 nM 8.06 Antiviral activity against HCV genotype 1b harboring A156T mutant infected in hu... 34405680
Unchecked Ki = 26.0 nM 7.58 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 = 447.0 nM 6.35 Inhibition of HCV GT-3a NS3/4a protease using Ac-DE-D(Edans)-EE-Abu-c-[COO]-AS-K... 34405680
Hepatitis C virus EC50 = 1500.0 nM 5.82 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