Compound Detail

CHEMBL4542462

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O=C(/C=C/c1ccccc1)N[C@@H](CC1CCC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)NCc1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4542462
Phase	Preclinical
Structure Type	MOL
InChI Key	LQKAIOZBOFRPLI-LCSMTBIFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

544.6

MW (Da)

2.27

ALogP

HBA

HBD

133.5

PSA (Å²)

0.23

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C31H36N4O5
MW	544.65
Aromatic Rings	2
Heavy Atoms	40
NP-Likeness	0.06

Activity Summary

EC50 10 meas. best 7.7

IC50 4 meas. best 5.84

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Middle East respiratory syndrome-related coronavirus CHEMBL4296578	EC50	7.7	6.355	20.0	2
Unchecked CHEMBL612545	IC50	5.84	5.3975	1440.0	4
rhinovirus A2 CHEMBL612678	EC50	5.43	5.43	3700.0	1
rhinovirus B14 CHEMBL613759	EC50	5.38	5.38	4200.0	1
Coronavirus CHEMBL613732	EC50	5.37	5.175	4300.0	2
SARS-CoV CHEMBL4303836	EC50	5.17	5.165	6700.0	2
Enterovirus A71 CHEMBL612436	EC50	4.7	4.545	20000.0	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Middle East respiratory syndrome-related coronavirus	EC50	=	20.0	nM	7.7	Antiviral activity against Middle East respiratory syndrome coronavirus infected...	32045235
Unchecked	IC50	=	1440.0	nM	5.84	Inhibition of SARS coronavirus M protease using Dabcyl-KTSAVLQ-SGFRKM-E(Edans)-N...	32045235
Unchecked	IC50	=	3430.0	nM	5.46	Inhibition of human coronavirus NL63 M protease using Dabcyl-KTSAVLQ-SGFRKM-E(Ed...	32045235
rhinovirus A2	EC50	=	3700.0	nM	5.43	Antiviral activity against Human rhinovirus 2 infected in HeLa Rh cells assessed...	32045235
rhinovirus B14	EC50	=	4200.0	nM	5.38	Antiviral activity against Human rhinovirus 14 infected in HeLa Rh cells assesse...	32045235
Coronavirus	EC50	=	4300.0	nM	5.37	Antiviral activity against Coronavirus B3 infected in HuH7 cells expressing T7 R...	32045235
Unchecked	IC50	=	4780.0	nM	5.32	Inhibition of Corona virus B3 protease 3C using DabcylKEALFQ-GPPQF-E(Edans)-NH2 ...	32045235
SARS-CoV	EC50	=	6700.0	nM	5.17	Antiviral activity against SARS coronavirus infected in HuH7 cells expressing T7...	32045235
SARS-CoV	EC50	=	7000.0	nM	5.16	Antiviral activity against SARS coronavirus infected in Vero E6 cells assessed a...	32045235
Middle East respiratory syndrome-related coronavirus	EC50	=	9800.0	nM	5.01	Antiviral activity against Middle East respiratory syndrome coronavirus infected...	32045235
Coronavirus	EC50	=	10400.0	nM	4.98	Antiviral activity against Coronavirus B3 infected in HuH7 cells expressing T7 R...	32045235
Unchecked	IC50	=	10810.0	nM	4.97	Inhibition of Enterovirus A71 protease 3C using DabcylKEALFQ-GPPQF-E(Edans)-NH2 ...	32045235
Enterovirus A71	EC50	=	20000.0	nM	4.7	Antiviral activity against Enterovirus A71 infected in HuH7 cells expressing T7 ...	32045235
Enterovirus A71	EC50	=	41000.0	nM	4.39	Antiviral activity against Enterovirus A71 infected in RD cells assessed as redu...	32045235

Literature References

PubMed	DOI	Target Context	# Activities
32045235	10.1021/acs.jmedchem.9b01828	Unchecked	5
32045235	10.1021/acs.jmedchem.9b01828	ADMET	3
32045235	10.1021/acs.jmedchem.9b01828	Enterovirus A71	2
32045235	10.1021/acs.jmedchem.9b01828	Coronavirus	2
32045235	10.1021/acs.jmedchem.9b01828	SARS-CoV	2
32045235	10.1021/acs.jmedchem.9b01828	Middle East respiratory syndrome-related coronavirus	2
32045235	10.1021/acs.jmedchem.9b01828	Human coronavirus 229E	1
32045235	10.1021/acs.jmedchem.9b01828	enterovirus D68	1
32045235	10.1021/acs.jmedchem.9b01828	rhinovirus A2	1
32045235	10.1021/acs.jmedchem.9b01828	rhinovirus B14	1
32045235	10.1021/acs.jmedchem.9b01828	Huh-7	1
32045235	10.1021/acs.jmedchem.9b01828	RD	1

Data from ChEMBL 36 via Core Engine