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Compound Detail

CHEMBL2203873

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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)OCC(C)(C)CCCc1cc3c(cc(OCC)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2203873
Phase Preclinical
Structure Type MOL
InChI Key BIDQVOKHLFEVMT-AZBSGOJNSA-N
4
Targets
11
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

810.0
MW (Da)
4.31
ALogP
11
HBA
3
HBD
191.6
PSA (Ų)
0.29
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C41H55N5O10S
MW 809.98
Aromatic Rings 2
Heavy Atoms 57
NP-Likeness 0.24

Activity Summary

Ki 9 meas. best 10.8
IC50 2 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 10.8 9.702 0.0 5
Hepatitis C virus serine protease, NS3/NS4A
CHEMBL2095231
 Ki 8.92 8.92 1.2 1
Hepatitis C virus
CHEMBL379
 Ki 8.89 8.14 1.3 2
Hepatitis C virus
CHEMBL379
 IC50 8.7 8.33 2.0 2
Genome polyprotein
CHEMBL4296298
 Ki 8.66 8.66 2.2 1

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
Unchecked Ki = 0.03 nM 10.52 Inhibition of HCV1b BK NS3/4A protease expressed in Escherichia coli after 1 hr ... 23021993
Unchecked Ki = 0.14 nM 9.85 Inhibition of HCV genotype 2a JFH NS3/4A protease expressed in Escherichia coli ... 23084906
Hepatitis C virus serine protease, NS3/NS4A Ki = 1.2 nM 8.92 Inhibition of HCV genotype 1b BK NS3/4A protease R155K mutant expressed in Esche... 23084906
Hepatitis C virus Ki = 1.3 nM 8.89 Inhibition of HCV1b NS3/4A protease R155K mutant by time-resolved fluorescence a... 23021993
Hepatitis C virus IC50 = 2.0 nM 8.7 Antiviral activity against HCV1b con1 infected in human Huh-7 cells assessed as ... 23021993
Unchecked Ki = 2.1 nM 8.68 Inhibition of HCV subtype 3a NS3/4A protease incubated for 30 mins by time-resol... 23084906
Unchecked Ki = 2.2 nM 8.66 Inhibition of HCV3a NS3/4A protease by time-resolved fluorescence assay 23021993
Genome polyprotein Ki = 2.2 nM 8.66 Inhibition of HCV genotype 1b BK NS3/4A protease D168V mutant expressed in Esche... 23084906
Hepatitis C virus IC50 = 11.0 nM 7.96 Antiviral activity against HCV1b con1 infected in human Huh-7 cells assessed as ... 23021993
Hepatitis C virus Ki = 41.0 nM 7.39 Inhibition of HCV1b NS3/4A protease A156T mutant by time-resolved fluorescence a... 23021993

Literature References

PubMed DOI Target Context # Activities
23021993 10.1016/j.bmcl.2012.08.106 Hepatitis C virus 4
23084906 10.1016/j.bmcl.2012.09.061 Unchecked 3
23021993 10.1016/j.bmcl.2012.08.106 Unchecked 2
23021993 10.1016/j.bmcl.2012.08.106 Liver 1
23084906 10.1016/j.bmcl.2012.09.061 Hepatitis C virus serine protease, NS3/NS4A 1
23084906 10.1016/j.bmcl.2012.09.061 Genome polyprotein 1

Data from ChEMBL 36 via Core Engine