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

CHEMBL3787419

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@@H](Oc2ccc3ccccc3n2)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1(C)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3787419
Phase Preclinical
Structure Type MOL
InChI Key TWODMDKSMLAZMH-OWIGRVMOSA-N
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

697.9
MW (Da)
3.58
ALogP
9
HBA
3
HBD
173.1
PSA (Ų)
0.31
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H47N5O8S
MW 697.86
Aromatic Rings 2
Heavy Atoms 49
NP-Likeness -0.06

Activity Summary

IC50 6 meas. best 8.57
EC50 2 meas. best 7.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.57 7.846 2.7 5
Hepatitis C virus serine protease, NS3/NS4A
CHEMBL2095231
 IC50 8.54 8.54 2.9 1
Hepatitis C virus
CHEMBL379
 EC50 7.24 6.725 58.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 2.7 nM 8.57 Inhibition of HCV genotype 1b full length NS3/4A protease using Ac-C(Eu)DDMEEAbu... 26819676
Hepatitis C virus serine protease, NS3/NS4A IC50 = 2.9 nM 8.54 Inhibition of HCV genotype 1b NS3/4A protease R155K mutant using Ac-C(Eu)DDMEEAb... 26819676
Unchecked IC50 = 3.1 nM 8.51 Inhibition of HCV genotype 1b NS3/4A protease A156T mutant using Ac-C(Eu)DDMEEAb... 26819676
Unchecked IC50 = 6.2 nM 8.21 Inhibition of HCV genotype 1b NS3/4A protease A156V mutant using Ac-C(Eu)DDMEEAb... 26819676
Unchecked IC50 = 27.0 nM 7.57 Inhibition of HCV genotype 1b NS3/4A protease D168Y mutant using Ac-C(Eu)DDMEEAb... 26819676
Hepatitis C virus EC50 = 58.0 nM 7.24 Antiviral activity against HCV genotype 1b harboring wild type NS3/4A protease i... 26819676
Unchecked IC50 = 430.0 nM 6.37 Inhibition of HCV genotype 3a full length NS3/4A protease using Ac-C(Eu)DDMEEAbu... 26819676
Hepatitis C virus EC50 = 610.0 nM 6.21 Antiviral activity against HCV genotype 1b harboring wild type NS3/4A protease i... 26819676

Literature References

PubMed DOI Target Context # Activities
26819676 10.1021/acsmedchemlett.5b00425 Unchecked 5
26819676 10.1021/acsmedchemlett.5b00425 Hepatitis C virus 2
26819676 10.1021/acsmedchemlett.5b00425 Hepatitis C virus serine protease, NS3/NS4A 1

Data from ChEMBL 36 via Core Engine