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Compound Detail

CHEMBL2036982

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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)N5CCN(C6CCCC6)CC5)C(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2036982
Phase Preclinical
Structure Type MOL
InChI Key BNNIVQBPHATKJN-HXCDFUCXSA-N
2
Targets
10
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

945.2
MW (Da)
5.79
ALogP
12
HBA
3
HBD
192.5
PSA (Ų)
0.21
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 C48H64N8O8S2
MW 945.22
Aromatic Rings 3
Heavy Atoms 66
NP-Likeness -0.40

Activity Summary

EC50 9 meas. best 10.0
IC50 1 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatitis C virus
CHEMBL379
 EC50 10.0 8.2722 0.1 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 = 0.1 nM 10.0 Antiviral activity against wild type Hepatitis C virus subtype 1b by transient r... 22471376
Hepatitis C virus EC50 = 0.3 nM 9.52 Antiviral activity against Hepatitis C virus subtype 1b by stable replicon assay 22471376
Hepatitis C virus EC50 = 0.3 nM 9.52 Antiviral activity against Hepatitis C virus subtype 1b harboring protease A156S... 22471376
Hepatitis C virus EC50 = 0.5 nM 9.3 Antiviral activity against Hepatitis C virus subtype 1a by stable replicon assay 22471376
Unchecked IC50 = 2.0 nM 8.7 Inhibition of HCV 1a protease 1a domain 22471376
Hepatitis C virus EC50 = 5.0 nM 8.3 Antiviral activity against Hepatitis C virus subtype 1b harboring protease A156T... 22471376
Hepatitis C virus EC50 = 32.0 nM 7.5 Antiviral activity against Hepatitis C virus subtype 1b harboring protease A156V... 22471376
Hepatitis C virus EC50 = 60.0 nM 7.22 Antiviral activity against Hepatitis C virus subtype 1b harboring protease R155K... 22471376
Hepatitis C virus EC50 = 169.0 nM 6.77 Antiviral activity against Hepatitis C virus subtype 1b harboring protease D168A... 22471376
Hepatitis C virus EC50 = 477.0 nM 6.32 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 9
22471376 10.1021/jm201278q Unchecked 1

Data from ChEMBL 36 via Core Engine