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

CHEMBL3427141

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
O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)OCc1cccc(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3427141
Phase Preclinical
Structure Type MOL
InChI Key FXHORQMDGKYJLY-JBACZVJFSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

478.0
MW (Da)
3.12
ALogP
5
HBA
3
HBD
113.6
PSA (Ų)
0.45
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H32ClN3O5
MW 477.99
Aromatic Rings 1
Heavy Atoms 33
NP-Likeness 0.02

Activity Summary

EC50 5 meas. best 7.7
IC50 3 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 7.7 7.4 20.0 2
Norovirus
CHEMBL4296584
 EC50 7.7 7.7 20.0 1
Unchecked
CHEMBL612545
 IC50 7.0 7.0 100.0 2
Replicase polyprotein 1ab
CHEMBL4523582
 IC50 6.96 6.96 110.0 1
Replicase polyprotein 1ab
CHEMBL4523582
 EC50 6.23 6.23 590.0 1
SARS-CoV-2
CHEMBL4303835
 EC50 5.58 5.58 2600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET EC50 = 20.0 nM 7.7 Antiviral activity against Norovirus infected in human HG23 cells 25761614
Norovirus EC50 = 20.0 nM 7.7 Antiviral activity against Norovirus infected in human HG23 cells assessed as in... 28671827
NON-PROTEIN TARGET EC50 = 80.0 nM 7.1 Antiviral activity against Murine norovirus 1 infected in mouse RAW264.7 cells a... 25761614
Unchecked IC50 = 100.0 nM 7.0 Inhibition of Norovirus recombinant 3CL protease using Edans-EPDFHLQGPEDLAK-Dabc... 25761614
Unchecked IC50 = 100.0 nM 7.0 Inhibition of Norovirus 3CL protease using Edans-DFHLQ/GP-Dabcyl as substrate af... 28671827
Replicase polyprotein 1ab IC50 = 110.0 nM 6.96 Inhibition of His/SUMO tagged SARS-CoV-2 main protease transfected in Escherichi... 37561993
Replicase polyprotein 1ab EC50 = 590.0 nM 6.23 Inhibition of eGFP-fused SARS-CoV-2 main protease transfected in HEK293T/17 cell... 37561993
SARS-CoV-2 EC50 = 2600.0 nM 5.58 Antiviral activity against SARS-CoV-2 USA-WA1/2020 infected in Vero E6 cells ass... 37561993

Literature References

PubMed DOI Target Context # Activities
25761614 10.1021/jm5019934 NON-PROTEIN TARGET 4
25761614 10.1021/jm5019934 Unchecked 3
28671827 10.1021/acs.jmedchem.7b00497 Liver 2
28671827 10.1021/acs.jmedchem.7b00497 Unchecked 2
28671827 10.1021/acs.jmedchem.7b00497 Serum 2
37561993 10.1021/acs.jmedchem.3c00221 Replicase polyprotein 1ab 2
25761614 10.1021/jm5019934 Neutrophil elastase 1
25761614 10.1021/jm5019934 Prothrombin 1
25761614 10.1021/jm5019934 Coagulation factor X 1
25761614 10.1021/jm5019934 Plasminogen 1
25761614 10.1021/jm5019934 Carboxypeptidase A1 1
28671827 10.1021/acs.jmedchem.7b00497 HeLa 1
28671827 10.1021/acs.jmedchem.7b00497 Norovirus 1
34242027 10.1021/acs.jmedchem.1c00616 Cathepsin B 1
34242027 10.1021/acs.jmedchem.1c00616 Cathepsin S 1
37561993 10.1021/acs.jmedchem.3c00221 SARS-CoV-2 1

Data from ChEMBL 36 via Core Engine