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Compound Detail

CHEMBL2036965

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CCN(C)C(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3cc(-c4nc(C(C)C)cs4)nc4c(C)c(OC)ccc34)CN2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2036965
Phase Preclinical
Structure Type MOL
InChI Key WAVRIHYRKKLEQT-NJODJTFCSA-N
2
Targets
10
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

850.1
MW (Da)
5.18
ALogP
11
HBA
3
HBD
189.2
PSA (Ų)
0.23
QED
3
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C42H55N7O8S2
MW 850.08
Aromatic Rings 3
Heavy Atoms 59
NP-Likeness -0.31

Activity Summary

EC50 9 meas. best 9.7
IC50 1 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatitis C virus
CHEMBL379
 EC50 9.7 8.4089 0.2 9
Unchecked
CHEMBL612545
 IC50 8.22 8.22 6.0 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 = 0.4 nM 9.4 Antiviral activity against Hepatitis C virus subtype 1b by stable replicon assay 22471376
Hepatitis C virus EC50 = 0.5 nM 9.3 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 = 3.0 nM 8.52 Antiviral activity against Hepatitis C virus subtype 1b harboring protease A156T... 22471376
Unchecked IC50 = 6.0 nM 8.22 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 A156V... 22471376
Hepatitis C virus EC50 = 25.0 nM 7.6 Antiviral activity against Hepatitis C virus subtype 1b harboring protease R155K... 22471376
Hepatitis C virus EC50 = 60.0 nM 7.22 Antiviral activity against Hepatitis C virus subtype 1b harboring protease D168A... 22471376
Hepatitis C virus EC50 = 147.0 nM 6.83 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