Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL2203882

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)OCC(C)(C)C[C@@H]1C[C@@H]1c1cc3c(cc(OCC)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2203882
Phase Preclinical
Structure Type MOL
InChI Key RKXAXJJYZWSYOP-WLYJSVRDSA-N
4
Targets
9
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

822.0
MW (Da)
4.48
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 C42H55N5O10S
MW 821.99
Aromatic Rings 2
Heavy Atoms 58
NP-Likeness 0.34

Activity Summary

Ki 7 meas. best 10.8
IC50 2 meas. best 8.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 10.8 9.8833 0.0 3
Hepatitis C virus serine protease, NS3/NS4A
CHEMBL2095231
 Ki 9.7 9.7 0.2 1
Genome polyprotein
CHEMBL4296298
 Ki 8.74 8.38 1.8 3
Hepatitis C virus
CHEMBL379
 IC50 8.64 8.3 2.3 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
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 = 0.2 nM 9.7 Inhibition of HCV genotype 1b BK NS3/4A protease R155K mutant expressed in Esche... 23084906
Unchecked Ki = 1.0 nM 9.0 Inhibition of HCV subtype 3a NS3/4A protease incubated for 30 mins by time-resol... 23084906
Genome polyprotein Ki = 1.8 nM 8.74 Inhibition of HCV genotype 1b BK NS3/4A protease D168V mutant expressed in Esche... 23084906
Hepatitis C virus IC50 = 2.3 nM 8.64 Antiviral activity against HCV genotype 1b Con1 infected in human Huh7 cells ass... 23084906
Genome polyprotein Ki = 2.8 nM 8.55 Inhibition of HCV genotype 1b BK NS3/4A protease A156T mutant expressed in Esche... 23084906
Hepatitis C virus IC50 = 11.0 nM 7.96 Antiviral activity against HCV genotype 1b Con1 infected in human Huh7 cells ass... 23084906
Genome polyprotein Ki = 14.0 nM 7.85 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