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Compound Detail

CHEMBL2208367

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COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCC[C@H](N5CCCC5=O)C(=O)N4C3)cc(-c3nc(C4CC4)cs3)nc2c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2208367
Phase Preclinical
Structure Type MOL
InChI Key JMRNRZXVAYLQBD-BLWOIZBHSA-N
2
Targets
10
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

831.0
MW (Da)
4.90
ALogP
11
HBA
2
HBD
177.2
PSA (Ų)
0.28
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C42H50N6O8S2
MW 831.03
Aromatic Rings 3
Heavy Atoms 58
NP-Likeness -0.12

Activity Summary

EC50 9 meas. best 8.21
IC50 1 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatitis C virus
CHEMBL379
 EC50 8.21 6.8322 6.2 9
Unchecked
CHEMBL612545
 IC50 7.7 7.7 20.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatitis C virus EC50 = 6.2 nM 8.21 Antiviral activity against HCV subtype 1b expressing NS3/4A A156S mutant proteas... 23142614
Hepatitis C virus EC50 = 8.7 nM 8.06 Antiviral activity against HCV subtype 1b expressing wild type NS3/4A protease i... 23142614
Unchecked IC50 = 20.0 nM 7.7 Inhibition of HCV subtype 1a NS3/4A protease (Ac-DE-Dap(QXL520)-EE-Abu-psi-[COO]... 23142614
Hepatitis C virus EC50 = 24.0 nM 7.62 Antiviral activity against HCV subtype 1b infected in human hepatoma cells 23142614
Hepatitis C virus EC50 = 42.0 nM 7.38 Antiviral activity against HCV subtype 1a infected in human hepatoma cells 23142614
Hepatitis C virus EC50 = 219.0 nM 6.66 Antiviral activity against HCV subtype 1b expressing NS3/4A A156T mutant proteas... 23142614
Hepatitis C virus EC50 = 646.0 nM 6.19 Antiviral activity against HCV subtype 1b expressing NS3/4A A156V mutant proteas... 23142614
Hepatitis C virus EC50 = 794.0 nM 6.1 Antiviral activity against HCV subtype 1b expressing NS3/4A R115K mutant proteas... 23142614
Hepatitis C virus EC50 = 1349.0 nM 5.87 Antiviral activity against HCV subtype 1b expressing NS3/4A D168A mutant proteas... 23142614
Hepatitis C virus EC50 = 3981.0 nM 5.4 Antiviral activity against HCV subtype 1b expressing NS3/4A D168V mutant proteas... 23142614

Literature References

PubMed DOI Target Context # Activities
23142614 10.1016/j.bmcl.2012.10.075 Hepatitis C virus 9
23142614 10.1016/j.bmcl.2012.10.075 Unchecked 1

Data from ChEMBL 36 via Core Engine