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Compound Detail

CHEMBL2036987

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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/CCCCN(C)C(=O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2036987
Phase Preclinical
Structure Type MOL
InChI Key JTZZSQYMACOLNN-WALYAIIASA-N
2
Targets
10
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

750.0
MW (Da)
5.25
ALogP
10
HBA
2
HBD
156.9
PSA (Ų)
0.29
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C38H47N5O7S2
MW 749.96
Aromatic Rings 3
Heavy Atoms 52
NP-Likeness -0.12

Activity Summary

EC50 9 meas. best 9.52
IC50 1 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatitis C virus
CHEMBL379
 EC50 9.52 7.8533 0.3 9
Unchecked
CHEMBL612545
 IC50 8.0 8.0 10.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
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 = 1.0 nM 9.0 Antiviral activity against Hepatitis C virus subtype 1b by stable replicon assay 22471376
Hepatitis C virus EC50 = 1.0 nM 9.0 Antiviral activity against wild type Hepatitis C virus subtype 1b by transient r... 22471376
Hepatitis C virus EC50 = 2.0 nM 8.7 Antiviral activity against Hepatitis C virus subtype 1a by stable replicon assay 22471376
Unchecked IC50 = 10.0 nM 8.0 Inhibition of HCV 1a protease 1a domain 22471376
Hepatitis C virus EC50 = 56.0 nM 7.25 Antiviral activity against Hepatitis C virus subtype 1b harboring protease R155K... 22471376
Hepatitis C virus EC50 = 86.0 nM 7.07 Antiviral activity against Hepatitis C virus subtype 1b harboring protease A156T... 22471376
Hepatitis C virus EC50 = 140.0 nM 6.85 Antiviral activity against Hepatitis C virus subtype 1b harboring protease D168V... 22471376
Hepatitis C virus EC50 = 149.0 nM 6.83 Antiviral activity against Hepatitis C virus subtype 1b harboring protease D168A... 22471376
Hepatitis C virus EC50 = 344.0 nM 6.46 Antiviral activity against Hepatitis C virus subtype 1b harboring protease A156V... 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