Compound Detail

CHEMBL5173899

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CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1cccc(Cl)c1)[C@@H](C)OC(C)(C)C)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5173899
Phase	Preclinical
Structure Type	MOL
InChI Key	FPOLHIZQTIKNGP-PQSFEVJCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

595.1

MW (Da)

2.88

ALogP

HBA

HBD

151.9

PSA (Å²)

0.24

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

EC50 4 meas. best 6.64

IC50 1 meas. best 6.28

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Replicase polyprotein 1ab CHEMBL4523582	EC50	6.64	6.64	230.0	1
Replicase polyprotein 1ab CHEMBL4523582	IC50	6.28	6.28	530.0	1
SARS-CoV-2 CHEMBL4303835	EC50	6.19	5.9033	650.0	3

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Replicase polyprotein 1ab	EC50	=	230.0	nM	6.64	Inhibition of eGFP fused SARS-CoV2 main protease transfected in HEK293T/17 cells...	35779291
Replicase polyprotein 1ab	IC50	=	530.0	nM	6.28	Inhibition of His/SUMO tagged SARS-CoV2 main protease expressed in Escherichia c...	35779291
SARS-CoV-2	EC50	=	650.0	nM	6.19	Antiviral activity against SARS-Cov2 Beta infected in African green monkey Vero ...	35779291
SARS-CoV-2	EC50	=	1600.0	nM	5.8	Antiviral activity against SARS-Cov2 Delta infected in African green monkey Vero...	35779291
SARS-CoV-2	EC50	=	1900.0	nM	5.72	Antiviral activity against SARS-Cov2 USA-WA1/2020 infected in African green monk...	35779291

PubMed	DOI	Target Context	# Activities
35779291	10.1016/j.ejmech.2022.114570	SARS-CoV-2	3
35779291	10.1016/j.ejmech.2022.114570	Replicase polyprotein 1ab	2
35779291	10.1016/j.ejmech.2022.114570	Unchecked	1

Data from ChEMBL 36 via Core Engine