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

CHEMBL1673210

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
CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(CNS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1673210
Phase Preclinical
Structure Type MOL
InChI Key NLLUOMDMSMVXKN-UIOHFMAFSA-N
1
Targets
29
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

717.9
MW (Da)
3.62
ALogP
8
HBA
3
HBD
163.4
PSA (Ų)
0.38
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H48FN5O8S
MW 717.86
Aromatic Rings 1
Heavy Atoms 50
NP-Likeness -0.29

Activity Summary

EC50 29 meas. best 9.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatitis C virus
CHEMBL379
 EC50 9.3 8.0666 0.5 29

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatitis C virus EC50 = 0.5 nM 9.3 Antiviral activity against Hepatitis C virus subtype 1b expressing WT NS3 infect... 20176898
Hepatitis C virus EC50 = 0.6 nM 9.22 Antiviral activity against Hepatitis C virus subtype 1b expressing NS3 T54A muta... 20176898
Hepatitis C virus EC50 = 0.6 nM 9.22 Antiviral activity against Hepatitis C virus subtype 1b expressing NS3 V170T mut... 20176898
Hepatitis C virus EC50 = 0.7 nM 9.15 Antiviral activity against Hepatitis C virus subtype 1b expressing NS3 V170A mut... 20176898
Hepatitis C virus EC50 = 0.9 nM 9.05 Antiviral activity against Hepatitis C virus subtype 1b expressing NS3 Q80K muta... 20176898
Hepatitis C virus EC50 = 1.0 nM 9.0 Antiviral activity against Hepatitis C virus subtype 1b expressing NS3 Q80H muta... 20176898
Hepatitis C virus EC50 = 1.3 nM 8.89 Antiviral activity against Hepatitis C virus subtype 1b expressing NS3 V36A muta... 20176898
Hepatitis C virus EC50 = 2.2 nM 8.66 Antiviral activity against Hepatitis C virus subtype 1b expressing NS3 D168G mut... 20176898
Hepatitis C virus EC50 = 3.0 nM 8.52 Antiviral activity against Hepatitis C virus subtype 1b expressing NS3 S138T mut... 20176898
Hepatitis C virus EC50 = 3.5 nM 8.46 Antiviral activity against Hepatitis C virus subtype 1b expressing NS3 Q80G muta... 20176898
Hepatitis C virus EC50 = 3.8 nM 8.42 Antiviral activity against Hepatitis C virus subtype 1b expressing NS3 R155M mut... 20176898
Hepatitis C virus EC50 = 4.5 nM 8.35 Antiviral activity against Hepatitis C virus subtype 1b expressing NS3 Q80R muta... 20176898
Hepatitis C virus EC50 = 4.8 nM 8.32 Antiviral activity against Hepatitis C virus subtype 1b expressing NS3 A156T mut... 20176898
Hepatitis C virus EC50 = 5.1 nM 8.29 Antiviral activity against Hepatitis C virus subtype 1b expressing NS3 F43S muta... 20176898
Hepatitis C virus EC50 = 6.1 nM 8.21 Antiviral activity against Hepatitis C virus subtype 1b expressing NS3 D168E mut... 20176898
Hepatitis C virus EC50 = 7.0 nM 8.15 Antiviral activity against Hepatitis C virus subtype 1b expressing NS3 R155I mut... 20176898
Hepatitis C virus EC50 = 12.0 nM 7.92 Antiviral activity against Hepatitis C virus subtype 1b expressing NS3 A156V mut... 20176898
Hepatitis C virus EC50 = 13.0 nM 7.89 Antiviral activity against Hepatitis C virus subtype 1b expressing NS3 R155Q mut... 20176898
Hepatitis C virus EC50 = 26.0 nM 7.58 Antiviral activity against Hepatitis C virus subtype 1b expressing NS3 D168H mut... 20176898
Hepatitis C virus EC50 = 26.0 nM 7.58 Antiviral activity against Hepatitis C virus subtype 1b expressing NS3 Q80H and ... 20176898

Literature References

PubMed DOI Target Context # Activities
20176898 10.1128/aac.01452-09 Hepatitis C virus 89

Data from ChEMBL 36 via Core Engine