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

CHEMBL3915464

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
COc1ccc2nc3c4c(c2c1)CC[C@]1(C[C@H]2C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\CCCCC[C@H](NC(=O)O[C@@H]5CCC[C@H]5CCCCC3)C(=O)N2C1)O4
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3915464
Phase Preclinical
Structure Type MOL
InChI Key KQSGUUWGOHGMQH-OELXCXDJSA-N
3
Targets
12
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

846.1
MW (Da)
5.68
ALogP
10
HBA
3
HBD
182.3
PSA (Ų)
0.32
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C45H59N5O9S
MW 846.06
Aromatic Rings 2
Heavy Atoms 60
NP-Likeness 0.57

Activity Summary

IC50 8 meas. best 10.7
EC50 4 meas. best 9.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 10.7 10.0357 0.0 7
Hepatitis C virus serine protease, NS3/NS4A
CHEMBL2095231
 IC50 10.3 10.3 0.1 1
Hepatitis C virus
CHEMBL379
 EC50 9.1 8.71 0.8 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 0.02 nM 10.7 Inhibition of HCV genotype 1b NS3/4A protease assessed as substrate cleavage usi... 27994759
Unchecked IC50 = 0.04 nM 10.4 Inhibition of HCV genotype 1b NS3/4A protease D168Y mutant assessed as substrate... 27994759
Unchecked IC50 = 0.05 nM 10.3 Inhibition of HCV genotype 1a NS3/4A protease assessed as substrate cleavage usi... 27994759
Hepatitis C virus serine protease, NS3/NS4A IC50 = 0.05 nM 10.3 Inhibition of HCV genotype 1b NS3/4A protease R155K mutant assessed as substrate... 27994759
Unchecked IC50 = 0.06 nM 10.22 Inhibition of HCV genotype 2a NS3/4A protease assessed as substrate cleavage usi... 27994759
Unchecked IC50 = 0.26 nM 9.59 Inhibition of HCV genotype 3a NS3/4A protease assessed as substrate cleavage usi... 27994759
Unchecked IC50 = 0.27 nM 9.57 Inhibition of HCV genotype 1b NS3/4A protease A156V mutant assessed as substrate... 27994759
Unchecked IC50 = 0.34 nM 9.47 Inhibition of HCV genotype 1b NS3/4A protease A156T mutant assessed as substrate... 27994759
Hepatitis C virus EC50 = 0.8 nM 9.1 Antiviral activity against HCV genotype 1b infected in human HuH7 cells assessed... 27994759
Hepatitis C virus EC50 = 1.7 nM 8.77 Antiviral activity against HCV genotype 2a infected in human HuH7 cells assessed... 27994759
Hepatitis C virus EC50 = 2.3 nM 8.64 Antiviral activity against HCV genotype 3a infected in human HuH7 cells assessed... 27994759
Hepatitis C virus EC50 = 4.7 nM 8.33 Antiviral activity against HCV genotype 1a infected in human HuH7 cells assessed... 27994759

Literature References

PubMed DOI Target Context # Activities
27994759 10.1021/acsmedchemlett.6b00321 Unchecked 7
27994759 10.1021/acsmedchemlett.6b00321 Hepatitis C virus 4
27994759 10.1021/acsmedchemlett.6b00321 Hepatitis C virus serine protease, NS3/NS4A 1

Data from ChEMBL 36 via Core Engine