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Compound Detail

CHEMBL2036977

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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)N5CC6CCCC6C5)C(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2036977
Phase Preclinical
Structure Type MOL
InChI Key YRGXRKNPLWVPOE-CJPIWCNZSA-N
2
Targets
10
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

902.1
MW (Da)
5.96
ALogP
11
HBA
3
HBD
189.2
PSA (Ų)
0.22
QED
3
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C46H59N7O8S2
MW 902.15
Aromatic Rings 3
Heavy Atoms 63
NP-Likeness -0.24

Activity Summary

EC50 9 meas. best 11.0
IC50 1 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatitis C virus
CHEMBL379
 EC50 11.0 8.8378 0.0 9
Unchecked
CHEMBL612545
 IC50 8.3 8.3 5.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatitis C virus EC50 = 0.01 nM 11.0 Antiviral activity against wild type Hepatitis C virus subtype 1b by transient r... 22471376
Hepatitis C virus EC50 = 0.1 nM 10.0 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 = 0.3 nM 9.52 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 Hepatitis C virus subtype 1b harboring protease A156T... 22471376
Unchecked IC50 = 5.0 nM 8.3 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 R155K... 22471376
Hepatitis C virus EC50 = 15.0 nM 7.82 Antiviral activity against Hepatitis C virus subtype 1b harboring protease A156V... 22471376
Hepatitis C virus EC50 = 23.0 nM 7.64 Antiviral activity against Hepatitis C virus subtype 1b harboring protease D168A... 22471376
Hepatitis C virus EC50 = 83.0 nM 7.08 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