Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3924454

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@]23CCc4c(c(nc5ccc(OC)cc45)CCCCC[C@@H]4CCC[C@H]4OC(=O)N[C@@H](C(C)(C)C)C(=O)N1C2)O3)C(=O)NS(=O)(=O)C1CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3924454
Phase Preclinical
Structure Type MOL
InChI Key IEBGGVPRMXUKNF-JWAJECKPSA-N
3
Targets
12
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

820.0
MW (Da)
5.00
ALogP
10
HBA
3
HBD
182.3
PSA (Ų)
0.32
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C43H57N5O9S
MW 820.02
Aromatic Rings 2
Heavy Atoms 58
NP-Likeness 0.26

Activity Summary

IC50 8 meas. best 11.0
EC50 4 meas. best 9.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 11.0 9.81 0.0 7
Hepatitis C virus serine protease, NS3/NS4A
CHEMBL2095231
 IC50 10.52 10.52 0.0 1
Hepatitis C virus
CHEMBL379
 EC50 9.05 8.4725 0.9 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 assessed as substrate cleavage usi... 27994759
Unchecked IC50 = 0.02 nM 10.7 Inhibition of HCV genotype 1a NS3/4A protease assessed as substrate cleavage usi... 27994759
Hepatitis C virus serine protease, NS3/NS4A IC50 = 0.03 nM 10.52 Inhibition of HCV genotype 1b NS3/4A protease R155K mutant assessed as substrate... 27994759
Unchecked IC50 = 0.04 nM 10.4 Inhibition of HCV genotype 1b NS3/4A protease D168Y mutant assessed as substrate... 27994759
Unchecked IC50 = 0.05 nM 10.3 Inhibition of HCV genotype 2a NS3/4A protease assessed as substrate cleavage usi... 27994759
Unchecked IC50 = 0.51 nM 9.29 Inhibition of HCV genotype 3a NS3/4A protease assessed as substrate cleavage usi... 27994759
Hepatitis C virus EC50 = 0.9 nM 9.05 Antiviral activity against HCV genotype 1b infected in human HuH7 cells assessed... 27994759
Unchecked IC50 = 3.09 nM 8.51 Inhibition of HCV genotype 1b NS3/4A protease A156T mutant assessed as substrate... 27994759
Unchecked IC50 = 3.41 nM 8.47 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 2a infected in human HuH7 cells assessed... 27994759
Hepatitis C virus EC50 = 4.8 nM 8.32 Antiviral activity against HCV genotype 1a infected in human HuH7 cells assessed... 27994759
Hepatitis C virus EC50 = 6.8 nM 8.17 Antiviral activity against HCV genotype 3a infected in human HuH7 cells assessed... 27994759

Literature References

PubMed DOI Target Context # Activities
27994759 10.1021/acsmedchemlett.6b00321 Unchecked 8
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