Compound Detail

CHEMBL5287345

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O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-])OCc1ccccc1.[Na+]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5287345
Phase	Preclinical
Structure Type	MOL
InChI Key	VFYODHDNARQKEF-SJZJPLIYSA-M
Parent Compound	CHEMBL5315462
Active Moiety	CHEMBL5315462

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

519.6

MW (Da)

0.74

ALogP

HBA

HBD

171.1

PSA (Å²)

0.27

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

EC50 1 meas. best 5.69

IC50 1 meas. best 7.35

Ki 1 meas. best 7.46

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Replicase polyprotein 1ab CHEMBL4523582	Ki	7.46	7.46	35.0	1
Replicase polyprotein 1ab CHEMBL4523582	IC50	7.35	7.35	45.0	1
SARS-CoV-2 CHEMBL4303835	EC50	5.69	5.69	2060.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Replicase polyprotein 1ab	Ki	=	35.0	nM	7.46	Binding affinity to C-terminal His-tagged SARS-CoV-2 BetaCoV/Wuhan/WIV04/2019 Ma...	36169610
Replicase polyprotein 1ab	IC50	=	45.0	nM	7.35	Inhibition of C-terminal His-tagged SARS-CoV-2 BetaCoV/Wuhan/WIV04/2019 Main pro...	36169610
SARS-CoV-2	EC50	=	2060.0	nM	5.69	Antiviral activity against SARS-CoV-2 USA-WA1/2020 infected in Vero E6 cells ass...	37244162

PubMed	DOI	Target Context	# Activities
36169610	10.1021/acs.jmedchem.2c01005	Replicase polyprotein 1ab	2
36169610	10.1021/acs.jmedchem.2c01005	Unchecked	1
37244162	10.1016/j.ejmech.2023.115491	SARS-CoV-2	1

Data from ChEMBL 36 via Core Engine