Compound Detail

CHEMBL5176166

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C[C@@H](OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC1CC1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5176166
Phase	Preclinical
Structure Type	MOL
InChI Key	DABXPLMLZXRFGM-HVURCESRSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

558.7

MW (Da)

1.98

ALogP

HBA

HBD

151.9

PSA (Å²)

0.25

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

EC50 4 meas. best 7.01

IC50 1 meas. best 7.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Replicase polyprotein 1ab CHEMBL4523582	IC50	7.22	7.22	60.0	1
Replicase polyprotein 1ab CHEMBL4523582	EC50	7.01	7.01	97.0	1
SARS-CoV-2 CHEMBL4303835	EC50	5.96	5.8767	1100.0	3

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Replicase polyprotein 1ab	IC50	=	60.0	nM	7.22	Inhibition of His/SUMO tagged SARS-CoV2 main protease expressed in Escherichia c...	35779291
Replicase polyprotein 1ab	EC50	=	97.0	nM	7.01	Inhibition of eGFP fused SARS-CoV2 main protease transfected in HEK293T/17 cells...	35779291
SARS-CoV-2	EC50	=	1100.0	nM	5.96	Antiviral activity against SARS-Cov2 Delta infected in African green monkey Vero...	35779291
SARS-CoV-2	EC50	=	1200.0	nM	5.92	Antiviral activity against SARS-Cov2 USA-WA1/2020 infected in African green monk...	35779291
SARS-CoV-2	EC50	=	1800.0	nM	5.75	Antiviral activity against SARS-Cov2 Beta infected in African green monkey Vero ...	35779291

PubMed	DOI	Target Context	# Activities
35779291	10.1016/j.ejmech.2022.114570	SARS-CoV-2	3
35779291	10.1016/j.ejmech.2022.114570	ADMET	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