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Compound Detail

CHEMBL2036986

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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)N(C(C)C)C(C)C)C(=O)N4C3)cc(-c3nc(C4CC4)cs3)nc2c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2036986
Phase Preclinical
Structure Type MOL
InChI Key WOEIAIATOXCLPA-XTHVLHADSA-N
2
Targets
10
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

890.1
MW (Da)
6.10
ALogP
11
HBA
3
HBD
189.2
PSA (Ų)
0.19
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 C45H59N7O8S2
MW 890.14
Aromatic Rings 3
Heavy Atoms 62
NP-Likeness -0.27

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 8.2178 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 wild type Hepatitis C virus subtype 1b by transient r... 22471376
Hepatitis C virus EC50 = 0.6 nM 9.22 Antiviral activity against Hepatitis C virus subtype 1b harboring protease A156S... 22471376
Hepatitis C virus EC50 = 0.7 nM 9.15 Antiviral activity against Hepatitis C virus subtype 1a by stable replicon assay 22471376
Hepatitis C virus EC50 = 0.9 nM 9.05 Antiviral activity against Hepatitis C virus subtype 1b by stable replicon assay 22471376
Unchecked IC50 = 2.0 nM 8.7 Inhibition of HCV 1a protease 1a domain 22471376
Hepatitis C virus EC50 = 11.0 nM 7.96 Antiviral activity against Hepatitis C virus subtype 1b harboring protease A156T... 22471376
Hepatitis C virus EC50 = 43.0 nM 7.37 Antiviral activity against Hepatitis C virus subtype 1b harboring protease A156V... 22471376
Hepatitis C virus EC50 = 46.0 nM 7.34 Antiviral activity against Hepatitis C virus subtype 1b harboring protease R155K... 22471376
Hepatitis C virus EC50 = 64.0 nM 7.19 Antiviral activity against Hepatitis C virus subtype 1b harboring protease D168A... 22471376
Hepatitis C virus EC50 = 105.0 nM 6.98 Antiviral activity against Hepatitis C virus subtype 1b harboring protease D168V... 22471376

Literature References

PubMed DOI Target Context # Activities
22471376 10.1021/jm201278q Hepatitis C virus 12
22471376 10.1021/jm201278q Unchecked 1

Data from ChEMBL 36 via Core Engine