Compound Detail

CHEMBL5394627

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CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)N)CNC(=O)[C@H](CS(=O)(=O)[O-])NC(=O)/C=C/c2csc(n2)[C@H](Cc2ccc(O)cc2)NC(=O)C1=O.[Na+]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5394627
Phase	Preclinical
Structure Type	MOL
InChI Key	SHYDYDCANJQPGE-GJPLNNHUSA-M
Parent Compound	CHEMBL5498686
Active Moiety	CHEMBL5498686

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

835.0

MW (Da)

-0.77

ALogP

HBA

HBD

305.2

PSA (Å²)

0.11

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 3 meas. best 7.55

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	7.55	7.55	28.0	1
Chymotrypsinogen A CHEMBL3314	IC50	5.7	5.7	2000.0	1
Replicase polyprotein 1ab CHEMBL4523582	IC50	5.21	5.21	6100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	28.0	nM	7.55	Inhibition of porcine pancreatic elastase using N-succinyl-Ala-Ala-Ala-p-nitroan...	37609780
Chymotrypsinogen A	IC50	=	2000.0	nM	5.7	Inhibition of bovine pancreatic alpha chymotrypsin using N-succinyl-Gly-Gly-Phe-...	37609780
Replicase polyprotein 1ab	IC50	=	6100.0	nM	5.21	Inhibition of SARS-CoV-2 3CLpro incubated for 4 hrs	37609780

PubMed	DOI	Target Context	# Activities
37609780	10.1021/acs.jnatprod.3c00633	Replicase polyprotein 1ab	3
37609780	10.1021/acs.jnatprod.3c00633	Unchecked	1
37609780	10.1021/acs.jnatprod.3c00633	Chymotrypsinogen A	1

Data from ChEMBL 36 via Core Engine