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Compound Detail

CHEMBL4848452

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COc1ccc2nc(C)c(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)OC5C[C@@H]6C[C@@H]6C5)C(=O)N4C3)nc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4848452
Phase Preclinical
Structure Type MOL
InChI Key MKIVCMAHUCRSFE-NGIOHMPMSA-N
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

778.9
MW (Da)
3.58
ALogP
11
HBA
3
HBD
195.2
PSA (Ų)
0.33
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 C39H50N6O9S
MW 778.93
Aromatic Rings 2
Heavy Atoms 55
NP-Likeness 0.28

Activity Summary

EC50 4 meas. best 10.0
Ki 3 meas. best 9.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatitis C virus
CHEMBL379
 EC50 10.0 8.1575 0.1 4
Hepatitis C virus serine protease, NS3/NS4A
CHEMBL2095231
 Ki 9.3 8.355 0.5 2
Unchecked
CHEMBL612545
 Ki 8.64 8.64 2.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatitis C virus EC50 = 0.1 nM 10.0 Antiviral activity against HCV genotype 1b infected in human Huh7 cells incubate... 34405680
Hepatitis C virus serine protease, NS3/NS4A Ki = 0.5 nM 9.3 Inhibition of HCV GT-1a NS3/4a protease using Ac-DE-D(Edans)-EE-Abu-c-[COO]-AS-K... 34405680
Unchecked Ki = 2.3 nM 8.64 Inhibition of HCV NS3/4a protease D168A mutant using Ac-DE-D(Edans)-EE-Abu-c-[CO... 34405680
Hepatitis C virus EC50 = 5.0 nM 8.3 Antiviral activity against HCV genotype 1b harboring D168A mutant infected in hu... 34405680
Hepatitis C virus EC50 = 5.3 nM 8.28 Antiviral activity against HCV genotype 1b harboring A156T mutant infected in hu... 34405680
Hepatitis C virus serine protease, NS3/NS4A Ki = 39.0 nM 7.41 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