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Compound Detail

CHEMBL3952146

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C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@]23CCc4c(c(nc5ccc(OC)cc45)CCCCC[C@@H]4C[C@H]4OC(=O)N[C@@H](C4(C)CCCCC4)C(=O)N1C2)O3)C(=O)NS(=O)(=O)C1(C)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3952146
Phase Preclinical
Structure Type MOL
InChI Key CXFHUKRXFUSTMU-CRPOQRNNSA-N
4
Targets
13
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

846.1
MW (Da)
5.54
ALogP
10
HBA
3
HBD
182.3
PSA (Ų)
0.29
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C45H59N5O9S
MW 846.06
Aromatic Rings 2
Heavy Atoms 60
NP-Likeness 0.49

Activity Summary

IC50 9 meas. best 10.52
EC50 4 meas. best 8.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 10.52 9.6557 0.0 7
Hepatitis C virus serine protease, NS3/NS4A
CHEMBL2095231
 IC50 10.15 10.15 0.1 1
Hepatitis C virus
CHEMBL379
 EC50 8.92 8.54 1.2 4
Non-structural protein 4b
CHEMBL6066153
 IC50 8.35 8.35 4.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 0.03 nM 10.52 Inhibition of HCV genotype 1b NS3/4A protease D168Y mutant assessed as substrate... 27994759
Unchecked IC50 = 0.04 nM 10.4 Inhibition of HCV genotype 1b NS3/4A protease assessed as substrate cleavage usi... 27994759
Unchecked IC50 = 0.05 nM 10.3 Inhibition of HCV genotype 1a NS3/4A protease assessed as substrate cleavage usi... 27994759
Unchecked IC50 = 0.05 nM 10.3 Inhibition of HCV genotype 2a NS3/4A protease assessed as substrate cleavage usi... 27994759
Hepatitis C virus serine protease, NS3/NS4A IC50 = 0.07 nM 10.15 Inhibition of HCV genotype 1b NS3/4A protease R155K mutant assessed as substrate... 27994759
Unchecked IC50 = 0.47 nM 9.33 Inhibition of HCV genotype 3a NS3/4A protease assessed as substrate cleavage usi... 27994759
Hepatitis C virus EC50 = 1.2 nM 8.92 Antiviral activity against HCV genotype 2a infected in human HuH7 cells assessed... 27994759
Hepatitis C virus EC50 = 1.5 nM 8.82 Antiviral activity against HCV genotype 1b infected in human HuH7 cells assessed... 27994759
Unchecked IC50 = 3.76 nM 8.43 Inhibition of HCV genotype 1b NS3/4A protease A156V mutant assessed as substrate... 27994759
Hepatitis C virus EC50 = 4.5 nM 8.35 Antiviral activity against HCV genotype 3a infected in human HuH7 cells assessed... 27994759
Non-structural protein 4b IC50 = 4.5 nM 8.35 Inhibition of Hepatitis C virus genotype 3a NS4B 38179950
Unchecked IC50 = 4.86 nM 8.31 Inhibition of HCV genotype 1b NS3/4A protease A156T mutant assessed as substrate... 27994759
Hepatitis C virus EC50 = 8.5 nM 8.07 Antiviral activity against HCV genotype 1a infected in human HuH7 cells assessed... 27994759

Literature References

PubMed DOI Target Context # Activities
27994759 10.1021/acsmedchemlett.6b00321 Unchecked 7
27994759 10.1021/acsmedchemlett.6b00321 Hepatitis C virus 4
27994759 10.1021/acsmedchemlett.6b00321 Hepatitis C virus serine protease, NS3/NS4A 1
38179950 10.1021/acs.jmedchem.3c01971 Non-structural protein 4b 1

Data from ChEMBL 36 via Core Engine