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Compound Detail

CHEMBL2208364

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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](N/C(=N\C#N)NC(C)(C)C)C(=O)N4C3)cc(-c3nc(C4CC4)cs3)nc2c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2208364
Phase Preclinical
Structure Type MOL
InChI Key WQIJEYGZLLUPFW-HLJLWPDMSA-N
2
Targets
10
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

886.1
MW (Da)
5.09
ALogP
12
HBA
4
HBD
217.1
PSA (Ų)
0.10
QED
3
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C44H55N9O7S2
MW 886.11
Aromatic Rings 3
Heavy Atoms 62
NP-Likeness -0.31

Activity Summary

EC50 9 meas. best 9.52
IC50 1 meas. best 8.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatitis C virus
CHEMBL379
 EC50 9.52 7.8578 0.3 9
Unchecked
CHEMBL612545
 IC50 8.6 8.6 2.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatitis C virus EC50 = 0.3 nM 9.52 Antiviral activity against HCV subtype 1b expressing wild type NS3/4A protease i... 23142614
Hepatitis C virus EC50 = 0.5 nM 9.3 Antiviral activity against HCV subtype 1b expressing NS3/4A A156S mutant proteas... 23142614
Hepatitis C virus EC50 = 0.7 nM 9.15 Antiviral activity against HCV subtype 1b infected in human hepatoma cells 23142614
Hepatitis C virus EC50 = 2.5 nM 8.6 Antiviral activity against HCV subtype 1a infected in human hepatoma cells 23142614
Unchecked IC50 = 2.5 nM 8.6 Inhibition of HCV subtype 1a NS3/4A protease (Ac-DE-Dap(QXL520)-EE-Abu-psi-[COO]... 23142614
Hepatitis C virus EC50 = 27.0 nM 7.57 Antiviral activity against HCV subtype 1b expressing NS3/4A A156T mutant proteas... 23142614
Hepatitis C virus EC50 = 78.0 nM 7.11 Antiviral activity against HCV subtype 1b expressing NS3/4A A156V mutant proteas... 23142614
Hepatitis C virus EC50 = 123.0 nM 6.91 Antiviral activity against HCV subtype 1b expressing NS3/4A R115K mutant proteas... 23142614
Hepatitis C virus EC50 = 331.0 nM 6.48 Antiviral activity against HCV subtype 1b expressing NS3/4A D168A mutant proteas... 23142614
Hepatitis C virus EC50 = 832.0 nM 6.08 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