Compound Detail

CHEMBL19648

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CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL19648
Phase	Preclinical
Structure Type	MOL
InChI Key	VHMOHBHADBLFMA-MQYZGGMBSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

594.7

MW (Da)

2.92

ALogP

HBA

HBD

165.9

PSA (Å²)

0.16

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 13 meas. best 6.27

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human rhinovirus A protease CHEMBL2857	EC50	6.27	6.1525	540.0	4
HeLa CHEMBL399	EC50	6.27	5.83	540.0	5
Human rhinovirus sp. CHEMBL612470	EC50	6.27	6.27	540.0	1
rhinovirus B14 CHEMBL613759	EC50	6.27	6.27	540.0	3

Parameter	Value	Units	Species
T1/2	0.1667	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Human rhinovirus sp.	EC50	=	540.0	nM	6.27	In vitro antiviral activity against HRV serotype-14	10465543
HeLa	EC50	=	540.0	nM	6.27	Formazan production in HRV-14 virus infected cells	9667970
Human rhinovirus A protease	EC50	=	540.0	nM	6.27	Increased percentage of formazan production in drug treated virus infected cells...	10197964
Human rhinovirus A protease	EC50	=	540.0	nM	6.27	Increased percentage of formazan production in drug treated virus infected cells...	10197965
rhinovirus B14	EC50	=	540.0	nM	6.27	Antiviral activity against HRV-14 in cell culture	9667971
Human rhinovirus A protease	EC50	=	540.0	nM	6.27	antirhinoviral activity against Human Rhinovirus Protease 3C (serotype 14)	11931615
rhinovirus B14	EC50	=	540.0	nM	6.27	Antiviral activity against rhinovirus serotype 14 infected in human H1HeLa cells...	27996267
rhinovirus B14	EC50	=	540.0	nM	6.27	Antiviral activity against Human rhinovirus 14 infected in H1-HeLa cells assesse...	33609656
HeLa	EC50	=	1600.0	nM	5.8	Concentration of compound that increased the percentage of formazan production i...	9667970
Human rhinovirus A protease	EC50	=	1600.0	nM	5.8	The EC50 was calculated as the concentration of drug that increased the percenta...	10197965
HeLa	EC50	=	1600.0	nM	5.8	compound was tested for antiviral activity against HRV-2 in cell culture	9667971
HeLa	EC50	=	2300.0	nM	5.64	Concentration of compound that increased the percentage of formazan production i...	9667970
HeLa	EC50	=	2300.0	nM	5.64	compound was tested for antiviral activity against HRV-16 in cell culture	9667971

PubMed	DOI	Target Context	# Activities
9667970	10.1021/jm980068d	HeLa	4
10197965	10.1021/jm9805384	Human rhinovirus A protease	4
9667970	10.1021/jm980068d	Human rhinovirus A protease	3
11931615	10.1021/jm010469k	Human rhinovirus A protease	3
9667971	10.1021/jm9800696	Human rhinovirus A protease	3
10197964	10.1021/jm980537b	Human rhinovirus A protease	2
9667971	10.1021/jm9800696	HeLa	2
9667971	10.1021/jm9800696	rhinovirus B14	2
10197965	10.1021/jm9805384	Chymotrypsinogen A	1
33609656	10.1016/j.bmcl.2021.127849	rhinovirus B14	1
24244836	10.1039/c3md00219e	Unchecked	1
10197965	10.1021/jm9805384	Calpain-1 catalytic subunit	1
10197965	10.1021/jm9805384	Cathepsin B	1
10197965	10.1021/jm9805384	Neutrophil elastase	1
10197965	10.1021/jm9805384	Serine protease 1	1
10465543	10.1016/s0960-894x(99)00368-6	Human rhinovirus A protease	1
10197965	10.1021/jm9805384	Prothrombin	1
10197965	10.1021/jm9805384	NON-PROTEIN TARGET	1
10197964	10.1021/jm980537b	NON-PROTEIN TARGET	1
9667970	10.1021/jm980068d	Rattus norvegicus	1

Data from ChEMBL 36 via Core Engine