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

CHEMBL3356714

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
COc1cc(Oc2ccc(C3NC(=O)[C@H](NC(=O)OC(C)(C)C)CCCCC/C=C/CCCS(=O)(=O)NC(=O)c4ccccc4NC3=O)cc2)nc(-c2ccccc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3356714
Phase Preclinical
Structure Type MOL
InChI Key GKQOINRSDGCLBX-SYCLOSHESA-N
2
Targets
6
Activities
2
Assay Types
4
PK Parameters
5
Publications
0
Known Names

Molecular Properties

827.0
MW (Da)
6.99
ALogP
11
HBA
4
HBD
204.0
PSA (Ų)
0.15
QED
3
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C43H50N6O9S
MW 826.97
Aromatic Rings 4
Heavy Atoms 59
NP-Likeness -0.47

Activity Summary

Ki 5 meas. best 7.1
EC50 1 meas. best 4.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatitis C virus serine protease, NS3/NS4A
CHEMBL2095231
 Ki 7.1 6.748 80.0 5
Hepatitis C virus
CHEMBL379
 EC50 4.82 4.82 15000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 87.0 mL.min-1.g-1 Homo sapiens
CL 137.0 mL.min-1.g-1 Homo sapiens
T1/2 0.2667 hr Homo sapiens
T1/2 0.1667 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatitis C virus serine protease, NS3/NS4A Ki = 80.0 nM 7.1 Inhibition of HCV genotype 1a NS3/4A protease using Ac-DED(Edans)EEAbu-psi[COO]A... 25456385
Hepatitis C virus serine protease, NS3/NS4A Ki = 110.0 nM 6.96 Inhibition of HCV genotype 1a NS3/4A protease using Ac-DED(Edans)EEAbu-psi[COO]A... 25456385
Hepatitis C virus serine protease, NS3/NS4A Ki = 160.0 nM 6.8 Inhibition of HCV NS3/4A protease A156T mutant using Ac-DED(Edans)EEAbu-psi[COO]... 25456385
Hepatitis C virus serine protease, NS3/NS4A Ki = 220.0 nM 6.66 Inhibition of HCV NS3/4A protease R155K mutant using Ac-DED(Edans)EEAbu-psi[COO]... 25456385
Hepatitis C virus serine protease, NS3/NS4A Ki = 600.0 nM 6.22 Inhibition of HCV NS3/4A protease D168V mutant using Ac-DED(Edans)EEAbu-psi[COO]... 25456385
Hepatitis C virus EC50 = 15000.0 nM 4.82 Antiviral activity against HCV genotype 1b infected in human Huh-7 cells by fire... 25456385

Literature References

PubMed DOI Target Context # Activities
25456385 10.1016/j.bmc.2014.10.010 Hepatitis C virus serine protease, NS3/NS4A 5
25456385 10.1016/j.bmc.2014.10.010 Liver microsome 4
25456385 10.1016/j.bmc.2014.10.010 No relevant target 2
25456385 10.1016/j.bmc.2014.10.010 ADMET 2
25456385 10.1016/j.bmc.2014.10.010 Hepatitis C virus 1

Data from ChEMBL 36 via Core Engine