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Compound Detail

CHEMBL2036983

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

Basic Information

ChEMBL ID CHEMBL2036983
Phase Preclinical
Structure Type MOL
InChI Key CSKANWKOULJBKS-YVASISJISA-N
2
Targets
10
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

862.1
MW (Da)
5.32
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 C43H55N7O8S2
MW 862.09
Aromatic Rings 3
Heavy Atoms 60
NP-Likeness -0.31

Activity Summary

EC50 9 meas. best 10.4
IC50 1 meas. best 9.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatitis C virus
CHEMBL379
 EC50 10.4 8.9022 0.0 9
Unchecked
CHEMBL612545
 IC50 9.1 9.1 0.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatitis C virus EC50 = 0.04 nM 10.4 Antiviral activity against wild type Hepatitis C virus subtype 1b by transient r... 22471376
Hepatitis C virus EC50 = 0.05 nM 10.3 Antiviral activity against Hepatitis C virus subtype 1b harboring protease A156S... 22471376
Hepatitis C virus EC50 = 0.3 nM 9.52 Antiviral activity against Hepatitis C virus subtype 1a by stable replicon assay 22471376
Hepatitis C virus EC50 = 0.4 nM 9.4 Antiviral activity against Hepatitis C virus subtype 1b by stable replicon assay 22471376
Unchecked IC50 = 0.8 nM 9.1 Inhibition of HCV 1a protease 1a domain 22471376
Hepatitis C virus EC50 = 2.0 nM 8.7 Antiviral activity against Hepatitis C virus subtype 1b harboring protease A156T... 22471376
Hepatitis C virus EC50 = 5.0 nM 8.3 Antiviral activity against Hepatitis C virus subtype 1b harboring protease A156V... 22471376
Hepatitis C virus EC50 = 5.0 nM 8.3 Antiviral activity against Hepatitis C virus subtype 1b harboring protease R155K... 22471376
Hepatitis C virus EC50 = 17.0 nM 7.77 Antiviral activity against Hepatitis C virus subtype 1b harboring protease D168A... 22471376
Hepatitis C virus EC50 = 37.0 nM 7.43 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