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Compound Detail

CHEMBL2203892

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C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)N1CC[C@@H](C1)OCCC/C=C/c1cc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2203892
Phase Preclinical
Structure Type MOL
InChI Key HDWIOVGJBLMAHV-GQGOJWALSA-N
4
Targets
9
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

805.0
MW (Da)
3.43
ALogP
10
HBA
3
HBD
185.6
PSA (Ų)
0.33
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C41H52N6O9S
MW 804.97
Aromatic Rings 2
Heavy Atoms 57
NP-Likeness 0.15

Activity Summary

Ki 7 meas. best 10.8
IC50 2 meas. best 8.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 10.8 9.6967 0.0 3
Hepatitis C virus serine protease, NS3/NS4A
CHEMBL2095231
 Ki 10.0 10.0 0.1 1
Genome polyprotein
CHEMBL4296298
 Ki 8.92 8.2967 1.2 3
Hepatitis C virus
CHEMBL379
 IC50 8.51 8.005 3.1 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 0.016 nM 10.8 Inhibition of HCV genotype 1b BK NS3/4A protease expressed in Escherichia coli i... 23084906
Hepatitis C virus serine protease, NS3/NS4A Ki = 0.1 nM 10.0 Inhibition of HCV genotype 1b BK NS3/4A protease R155K mutant expressed in Esche... 23084906
Unchecked Ki = 0.17 nM 9.77 Inhibition of HCV genotype 2a JFH NS3/4A protease expressed in Escherichia coli ... 23084906
Genome polyprotein Ki = 1.2 nM 8.92 Inhibition of HCV genotype 1b BK NS3/4A protease D168V mutant expressed in Esche... 23084906
Genome polyprotein Ki = 2.9 nM 8.54 Inhibition of HCV genotype 1b BK NS3/4A protease A156T mutant expressed in Esche... 23084906
Unchecked Ki = 3.0 nM 8.52 Inhibition of HCV subtype 3a NS3/4A protease incubated for 30 mins by time-resol... 23084906
Hepatitis C virus IC50 = 3.1 nM 8.51 Antiviral activity against HCV genotype 1b Con1 infected in human Huh7 cells ass... 23084906
Hepatitis C virus IC50 = 32.0 nM 7.5 Antiviral activity against HCV genotype 1b Con1 infected in human Huh7 cells ass... 23084906
Genome polyprotein Ki = 37.0 nM 7.43 Inhibition of HCV genotype 1b BK NS3/4A protease A156V mutant expressed in Esche... 23084906

Literature References

PubMed DOI Target Context # Activities
23084906 10.1016/j.bmcl.2012.09.061 Genome polyprotein 3
23084906 10.1016/j.bmcl.2012.09.061 Unchecked 3
23084906 10.1016/j.bmcl.2012.09.061 Hepatitis C virus 2
23084906 10.1016/j.bmcl.2012.09.061 Hepatitis C virus serine protease, NS3/NS4A 1
23084906 10.1016/j.bmcl.2012.09.061 Liver 1

Data from ChEMBL 36 via Core Engine