Compound Detail

CHEMBL5418049

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CCC[C@@H]1NC(=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)C(=O)[C@H]([C@@H](C)CC)NC1=O.[Na+]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5418049
Phase	Preclinical
Structure Type	MOL
InChI Key	UKEGTELWGRRNOA-QLNLKLJCSA-M
Parent Compound	CHEMBL5499602
Active Moiety	CHEMBL5499602

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

821.0

MW (Da)

-1.02

ALogP

HBA

HBD

305.2

PSA (Å²)

0.10

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 3 meas. best 7.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	7.7	7.7	20.1	1
Chymotrypsinogen A CHEMBL3314	IC50	5.62	5.62	2400.0	1
Replicase polyprotein 1ab CHEMBL4523582	IC50	4.79	4.79	16100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	20.1	nM	7.7	Inhibition of porcine pancreatic elastase using N-succinyl-Ala-Ala-Ala-p-nitroan...	37609780
Chymotrypsinogen A	IC50	=	2400.0	nM	5.62	Inhibition of bovine pancreatic alpha chymotrypsin using N-succinyl-Gly-Gly-Phe-...	37609780
Replicase polyprotein 1ab	IC50	=	16100.0	nM	4.79	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