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Compound Detail

CHEMBL4863541

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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)OC5CCCCC5)C(=O)N4C3)nc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4863541
Phase Preclinical
Structure Type MOL
InChI Key KEEDIVMPHGFNOV-CQMNJZOXSA-N
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

780.9
MW (Da)
4.12
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 C39H52N6O9S
MW 780.94
Aromatic Rings 2
Heavy Atoms 55
NP-Likeness 0.14

Activity Summary

EC50 3 meas. best 9.7
Ki 3 meas. best 9.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatitis C virus
CHEMBL379
 EC50 9.7 8.7967 0.2 3
Hepatitis C virus serine protease, NS3/NS4A
CHEMBL2095231
 Ki 9.05 7.945 0.9 2
Unchecked
CHEMBL612545
 Ki 7.89 7.89 13.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatitis C virus EC50 = 0.2 nM 9.7 Antiviral activity against HCV genotype 1b infected in human Huh7 cells incubate... 34405680
Hepatitis C virus serine protease, NS3/NS4A Ki = 0.9 nM 9.05 Inhibition of HCV GT-1a NS3/4a protease using Ac-DE-D(Edans)-EE-Abu-c-[COO]-AS-K... 34405680
Hepatitis C virus EC50 = 3.0 nM 8.52 Antiviral activity against HCV genotype 1b harboring D168A mutant infected in hu... 34405680
Hepatitis C virus EC50 = 6.8 nM 8.17 Antiviral activity against HCV genotype 1b harboring A156T mutant infected in hu... 34405680
Unchecked Ki = 13.0 nM 7.89 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 = 145.0 nM 6.84 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 3
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