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Compound Detail

CHEMBL4878695

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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)CCCC5)C(=O)N4C3)c(C(F)(F)F)nc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4878695
Phase Preclinical
Structure Type MOL
InChI Key WIKXMBXQSSPTAA-DCXNQZLGSA-N
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

888.9
MW (Da)
5.37
ALogP
11
HBA
3
HBD
195.2
PSA (Ų)
0.23
QED
3
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C39H46F6N6O9S
MW 888.88
Aromatic Rings 2
Heavy Atoms 61
NP-Likeness 0.03

Activity Summary

EC50 4 meas. best 9.15
Ki 3 meas. best 8.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatitis C virus
CHEMBL379
 EC50 9.15 7.9225 0.7 4
Hepatitis C virus serine protease, NS3/NS4A
CHEMBL2095231
 Ki 8.24 7.31 5.7 2
Unchecked
CHEMBL612545
 Ki 7.7 7.7 20.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatitis C virus EC50 = 0.7 nM 9.15 Antiviral activity against HCV genotype 1b infected in human Huh7 cells incubate... 34405680
Hepatitis C virus EC50 = 5.2 nM 8.28 Antiviral activity against HCV genotype 1b harboring D168A mutant infected in hu... 34405680
Hepatitis C virus serine protease, NS3/NS4A Ki = 5.7 nM 8.24 Inhibition of HCV GT-1a NS3/4a protease using Ac-DE-D(Edans)-EE-Abu-c-[COO]-AS-K... 34405680
Hepatitis C virus EC50 = 19.0 nM 7.72 Antiviral activity against HCV genotype 1b harboring A156T mutant infected in hu... 34405680
Unchecked Ki = 20.0 nM 7.7 Inhibition of HCV NS3/4a protease D168A mutant using Ac-DE-D(Edans)-EE-Abu-c-[CO... 34405680
Hepatitis C virus EC50 = 290.0 nM 6.54 Antiviral activity against HCV genotype 3a infected in human Huh7.5 cells incuba... 34405680
Hepatitis C virus serine protease, NS3/NS4A Ki = 414.0 nM 6.38 Inhibition of HCV GT-3a NS3/4a protease using Ac-DE-D(Edans)-EE-Abu-c-[COO]-AS-K... 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