Compound Detail

CHEMBL539209

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CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nccs1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL539209
Phase	Preclinical
Structure Type	BOTH
InChI Key	NHPGFNNCMAVKMC-MLCQCVOFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

585.7

MW (Da)

2.82

ALogP

HBA

HBD

155.6

PSA (Å²)

0.25

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 5.66

IC50 1 meas. best 5.02

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Replicase polyprotein 1a CHEMBL3927	Ki	5.66	5.66	2200.0	1
Replicase polyprotein 1ab CHEMBL5118	Ki	5.66	5.66	2200.0	1
Unchecked CHEMBL612545	Ki	5.66	5.66	2200.0	1
Unchecked CHEMBL612545	IC50	5.02	5.02	9500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Replicase polyprotein 1ab	Ki	=	2200.0	nM	5.66	Inhibition of SARS coronavirus 3CL protease pretreated for 10 mins before substr...	19362479
Unchecked	Ki	=	2200.0	nM	5.66	Inhibition of SARS coronavirus 3C-like protease R188I mutant using Dabcyl- KTSAV...	23245752
Replicase polyprotein 1a	Ki	=	2200.0	nM	5.66	Inhibition of SARS coronavirus Chymotrypsin-like protease	23747811
Unchecked	IC50	=	9500.0	nM	5.02	Inhibition of SARS coronavirus 3C-like protease R188I mutant using H-TSAVLQSGFRK...	23245752

PubMed	DOI	Target Context	# Activities
23245752	10.1016/j.bmc.2012.11.017	Unchecked	2
19362479	10.1016/j.bmcl.2009.03.118	Replicase polyprotein 1ab	1
23747811	10.1016/j.ejmech.2013.05.005	Replicase polyprotein 1a	1

Data from ChEMBL 36 via Core Engine