Compound Detail

CHEMBL5557204

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CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5557204
Phase	Preclinical
Structure Type	MOL
InChI Key	KPPRBOLFVPVWMS-OERUSLLMSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

520.6

MW (Da)

1.41

ALogP

HBA

HBD

139.6

PSA (Å²)

0.23

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 7.22

EC50 1 meas. best 8.09

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SARS-CoV-2 CHEMBL4303835	EC50	8.09	8.09	8.2	1
Procathepsin L CHEMBL3837	IC50	7.22	7.22	60.0	1
Replicase polyprotein 1ab CHEMBL4523582	IC50	7.22	6.44	60.0	3

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SARS-CoV-2	EC50	=	8.2	nM	8.09	Antiviral activity against SARS-CoV-2 Omicron BA.1 infected in human A549-hACE2-...	37659195
Replicase polyprotein 1ab	IC50	=	60.0	nM	7.22	Inhibition of C-terminal His-tagged SARS-CoV-2 PLpro BetaCoV/Wuhan/WIV04/2019 ex...	38967785
Procathepsin L	IC50	=	60.0	nM	7.22	Inhibition of cathepsin L (unknown origin)	37659195
Replicase polyprotein 1ab	IC50	=	900.0	nM	6.05	Inhibition of SARS-CoV-2 main protease by FRET assay	38967785
Replicase polyprotein 1ab	IC50	=	900.0	nM	6.05	Inhibition of SARS-CoV-2 MPro using Dabcyl-KTSAVLQSGFRKME-Edans as substrate pre...	37659195

PubMed	DOI	Target Context	# Activities
38967785	10.1021/acs.jmedchem.4c00384	Replicase polyprotein 1ab	2
37659195	10.1016/j.ejmech.2023.115772	Replicase polyprotein 1ab	1
37659195	10.1016/j.ejmech.2023.115772	Procathepsin L	1
37659195	10.1016/j.ejmech.2023.115772	SARS-CoV-2	1

Data from ChEMBL 36 via Core Engine