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Compound Detail

CHEMBL2035001

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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)NCc5ccc6c(c5)B(O)OC6)C(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2035001
Phase Preclinical
Structure Type MOL
InChI Key DNTXGGFGYQKFTD-VMOXDVNESA-N
2
Targets
10
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

954.0
MW (Da)

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C47H56BN7O10S2
MW 953.95

Activity Summary

EC50 9 meas. best 9.7
IC50 1 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatitis C virus
CHEMBL379
 EC50 9.7 8.1411 0.2 9
Unchecked
CHEMBL612545
 IC50 8.7 8.7 2.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatitis C virus EC50 = 0.2 nM 9.7 Antiviral activity against Hepatitis C virus subtype 1b harboring protease A156S... 22471376
Hepatitis C virus EC50 = 0.8 nM 9.1 Antiviral activity against Hepatitis C virus subtype 1b by stable replicon assay 22471376
Hepatitis C virus EC50 = 0.9 nM 9.05 Antiviral activity against wild type Hepatitis C virus subtype 1b by transient r... 22471376
Unchecked IC50 = 2.0 nM 8.7 Inhibition of HCV 1a protease 1a domain 22471376
Hepatitis C virus EC50 = 3.4 nM 8.47 Antiviral activity against Hepatitis C virus subtype 1a by stable replicon assay 22471376
Hepatitis C virus EC50 = 7.0 nM 8.15 Antiviral activity against Hepatitis C virus subtype 1b harboring protease A156T... 22471376
Hepatitis C virus EC50 = 9.0 nM 8.05 Antiviral activity against Hepatitis C virus subtype 1b harboring protease A156V... 22471376
Hepatitis C virus EC50 = 49.0 nM 7.31 Antiviral activity against Hepatitis C virus subtype 1b harboring protease R155K... 22471376
Hepatitis C virus EC50 = 144.0 nM 6.84 Antiviral activity against Hepatitis C virus subtype 1b harboring protease D168V... 22471376
Hepatitis C virus EC50 = 249.0 nM 6.6 Antiviral activity against Hepatitis C virus subtype 1b harboring protease D168A... 22471376

Literature References

PubMed DOI Target Context # Activities
22471376 10.1021/jm201278q Hepatitis C virus 9
22471376 10.1021/jm201278q Unchecked 1

Data from ChEMBL 36 via Core Engine