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Compound Detail

CHEMBL2208365

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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](NC(=O)C5(OC)CCCC5)C(=O)N4C3)cc(-c3nc(C4CC4)cs3)nc2c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2208365
Phase Preclinical
Structure Type MOL
InChI Key RXAOGMFCZDHYBB-UABNCSNKSA-N
2
Targets
10
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

889.1
MW (Da)
5.35
ALogP
12
HBA
3
HBD
195.2
PSA (Ų)
0.21
QED
3
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C45H56N6O9S2
MW 889.11
Aromatic Rings 3
Heavy Atoms 62

Activity Summary

EC50 9 meas. best 10.3
IC50 1 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatitis C virus
CHEMBL379
 EC50 10.3 8.4578 0.1 9
Unchecked
CHEMBL612545
 IC50 8.4 8.4 4.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatitis C virus EC50 = 0.05 nM 10.3 Antiviral activity against HCV subtype 1b expressing wild type NS3/4A protease i... 23142614
Hepatitis C virus EC50 = 0.09 nM 10.05 Antiviral activity against HCV subtype 1b expressing NS3/4A A156S mutant proteas... 23142614
Hepatitis C virus EC50 = 0.3 nM 9.52 Antiviral activity against HCV subtype 1b infected in human hepatoma cells 23142614
Hepatitis C virus EC50 = 0.3 nM 9.52 Antiviral activity against HCV subtype 1a infected in human hepatoma cells 23142614
Unchecked IC50 = 4.0 nM 8.4 Inhibition of HCV subtype 1a NS3/4A protease (Ac-DE-Dap(QXL520)-EE-Abu-psi-[COO]... 23142614
Hepatitis C virus EC50 = 13.0 nM 7.89 Antiviral activity against HCV subtype 1b expressing NS3/4A A156T mutant proteas... 23142614
Hepatitis C virus EC50 = 25.0 nM 7.6 Antiviral activity against HCV subtype 1b expressing NS3/4A R115K mutant proteas... 23142614
Hepatitis C virus EC50 = 49.0 nM 7.31 Antiviral activity against HCV subtype 1b expressing NS3/4A A156V mutant proteas... 23142614
Hepatitis C virus EC50 = 50.0 nM 7.3 Antiviral activity against HCV subtype 1b expressing NS3/4A D168A mutant proteas... 23142614
Hepatitis C virus EC50 = 234.0 nM 6.63 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