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

CHEMBL2063089

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](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1nc3ccc(OC)cc3cc1O2)C(=O)NS(=O)(=O)C1CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2063089
Phase Preclinical
Structure Type MOL
InChI Key YZEYKJWFONXNBD-MWZUOBOASA-N
5
Targets
11
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

765.9
MW (Da)
3.91
ALogP
10
HBA
3
HBD
182.3
PSA (Ų)
0.35
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C39H51N5O9S
MW 765.93
Aromatic Rings 2
Heavy Atoms 54
NP-Likeness 0.30

Activity Summary

Ki 8 meas. best 10.7
IC50 2 meas. best 7.89
EC50 1 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatitis C virus serine protease, NS3/NS4A
CHEMBL2095231
 Ki 10.7 10.7 0.0 1
Non-structural protein 4b
CHEMBL6066153
 Ki 10.7 10.105 0.0 2
Unchecked
CHEMBL612545
 Ki 10.7 10.105 0.0 2
Genome polyprotein
CHEMBL4296298
 Ki 10.3 9.0267 0.1 3
Hepatitis C virus
CHEMBL379
 EC50 8.3 8.3 5.0 1
Hepatitis C virus
CHEMBL379
 IC50 7.89 7.89 13.0 1
Non-structural protein 4b
CHEMBL6066153
 IC50 7.89 7.89 13.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 0.02 nM 10.7 Inhibition of Hepatitis C virus (isolate BK) genotype 1b NS3/4a protease express... 24900473
Hepatitis C virus serine protease, NS3/NS4A Ki = 0.02 nM 10.7 Inhibition of Hepatitis C virus (isolate BK) genotype 1b NS3/4a protease R155K m... 24900473
Non-structural protein 4b Ki = 0.02 nM 10.7 Binding affinity to full length Hepatitis C virus genotype 1b NS4B expressed in ... 38179950
Genome polyprotein Ki = 0.05 nM 10.3 Inhibition of Hepatitis C virus (isolate BK) genotype 1b NS3/4a protease D168V m... 24900473
Unchecked Ki = 0.31 nM 9.51 Inhibition of Hepatitis C virus (isolate NZL1) genotype 3a NS3/4a protease expre... 24900473
Non-structural protein 4b Ki = 0.31 nM 9.51 Binding affinity to Hepatitis C virus genotype 3a NS4B assessed as inhibition co... 38179950
Genome polyprotein Ki = 2.9 nM 8.54 Inhibition of Hepatitis C virus (isolate BK) genotype 1b NS3/4a protease A156T m... 24900473
Hepatitis C virus EC50 = 5.0 nM 8.3 Antiviral activity against Hepatitis C virus subtype 1b infected in HBI10A cells... -
Genome polyprotein Ki = 5.7 nM 8.24 Inhibition of Hepatitis C virus (isolate BK) genotype 1b NS3/4a protease A156V m... 24900473
Hepatitis C virus IC50 = 13.0 nM 7.89 Antiviral activity against Hepatitis C virus (isolate Con1) genotype 1b infected... 24900473
Non-structural protein 4b IC50 = 13.0 nM 7.89 Inhibition of full length Hepatitis C virus genotype 1b NS4B expressed in Escher... 38179950

Literature References

PubMed DOI Target Context # Activities
24900473 10.1021/ml300017p Genome polyprotein 3
38179950 10.1021/acs.jmedchem.3c01971 Non-structural protein 4b 3
24900473 10.1021/ml300017p Unchecked 2
24900473 10.1021/ml300017p Liver 1
24900473 10.1021/ml300017p Hepatitis C virus serine protease, NS3/NS4A 1
24900473 10.1021/ml300017p No relevant target 1
24900473 10.1021/ml300017p Hepatitis C virus 1

Data from ChEMBL 36 via Core Engine