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Compound Detail

CHEMBL3956226

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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](C(C)(C)C)C(=O)N1C2)O3)C(=O)NS(=O)(=O)C1(C)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3956226
Phase Preclinical
Structure Type MOL
InChI Key PYPJBTBCRUERPE-XIIVDBDGSA-N
3
Targets
12
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

806.0
MW (Da)
4.61
ALogP
10
HBA
3
HBD
182.3
PSA (Ų)
0.33
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C42H55N5O9S
MW 805.99
Aromatic Rings 2
Heavy Atoms 57
NP-Likeness 0.47

Activity Summary

IC50 8 meas. best 11.0
EC50 4 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 11.0 9.7457 0.0 7
Hepatitis C virus serine protease, NS3/NS4A
CHEMBL2095231
 IC50 10.3 10.3 0.1 1
Hepatitis C virus
CHEMBL379
 EC50 9.0 8.6375 1.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 0.01 nM 11.0 Inhibition of HCV genotype 1b NS3/4A protease D168Y mutant assessed as substrate... 27994759
Unchecked IC50 = 0.03 nM 10.52 Inhibition of HCV genotype 1b NS3/4A protease assessed as substrate cleavage usi... 27994759
Unchecked IC50 = 0.04 nM 10.4 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 = 0.05 nM 10.3 Inhibition of HCV genotype 1b NS3/4A protease R155K mutant assessed as substrate... 27994759
Unchecked IC50 = 0.68 nM 9.17 Inhibition of HCV genotype 3a NS3/4A protease assessed as substrate cleavage usi... 27994759
Hepatitis C virus EC50 = 1.0 nM 9.0 Antiviral activity against HCV genotype 1b infected in human HuH7 cells assessed... 27994759
Hepatitis C virus EC50 = 1.8 nM 8.74 Antiviral activity against HCV genotype 2a infected in human HuH7 cells assessed... 27994759
Hepatitis C virus EC50 = 3.3 nM 8.48 Antiviral activity against HCV genotype 3a infected in human HuH7 cells assessed... 27994759
Unchecked IC50 = 3.79 nM 8.42 Inhibition of HCV genotype 1b NS3/4A protease A156V mutant assessed as substrate... 27994759
Unchecked IC50 = 3.9 nM 8.41 Inhibition of HCV genotype 1b NS3/4A protease A156T mutant assessed as substrate... 27994759
Hepatitis C virus EC50 = 4.7 nM 8.33 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

Data from ChEMBL 36 via Core Engine