Compound Detail

CHEMBL5191060

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COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCCNC3=O)C(=O)COC(=O)c3c(C)cc(C)nc3C)cc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5191060
Phase	Preclinical
Structure Type	MOL
InChI Key	DVFMRMSQBLLRFB-HRNNMHKYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

633.8

MW (Da)

3.47

ALogP

HBA

HBD

168.6

PSA (Å²)

0.21

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

EC50 6 meas. best 7.32

IC50 4 meas. best 7.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Replicase polyprotein 1ab CHEMBL4523582	IC50	7.72	7.72	19.0	2
Human coronavirus 229E CHEMBL613837	EC50	7.32	7.32	48.0	2
Cathepsin S CHEMBL2954	IC50	7.29	7.29	51.5	1
Unchecked CHEMBL612545	EC50	7.27	7.27	54.0	1
Human coronavirus OC43 CHEMBL5209665	EC50	7.05	7.05	90.0	1
Cathepsin B CHEMBL4072	IC50	6.7	6.7	201.0	1
SARS-CoV-2 CHEMBL4303835	EC50	6.52	6.52	300.0	2

Parameter	Value	Units	Species
T1/2	4.818	hr	Mus musculus
T1/2	0.01833	hr	Mus musculus
T1/2	0.045	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Replicase polyprotein 1ab	IC50	=	19.0	nM	7.72	Inhibition of SARS-CoV-2 3CL protease incubated for 30 mins by FRET assay	34242027
Replicase polyprotein 1ab	IC50	=	19.0	nM	7.72	Inhibition of SARS-CoV-2 MPro	36857133
Human coronavirus 229E	EC50	=	48.0	nM	7.32	Antiviral activity against Human coronavirus 229E infected in human MRC5 cells a...	34242027
Human coronavirus 229E	EC50	=	48.0	nM	7.32	Antiviral activity against HCoV-229E infected in human MRC5 cells assessed as re...	36857133
Cathepsin S	IC50	=	51.5	nM	7.29	Inhibition of human cathepsin S incubated for 30 mins by fluorometric analysis	34242027
Unchecked	EC50	=	54.0	nM	7.27	Antiviral activity against Human coronavirus OC43 infected in human Huh-7 cells ...	34242027
Human coronavirus OC43	EC50	=	90.0	nM	7.05	Antiviral activity against HCoV-OC43 infected in human Huh-7 cells assessed as r...	36857133
Cathepsin B	IC50	=	201.0	nM	6.7	Inhibition of human cathepsin B incubated for 30 mins by fluorometric analysis	34242027
SARS-CoV-2	EC50	=	300.0	nM	6.52	Antiviral activity against SARS-CoV-2 infected in Vero E6 cells assessed as redu...	34242027
SARS-CoV-2	EC50	=	300.0	nM	6.52	Antiviral activity against SARS-CoV-2 infected in African green monkey Vero E6 c...	36857133

PubMed	DOI	Target Context	# Activities
34242027	10.1021/acs.jmedchem.1c00616	ADMET	9
34242027	10.1021/acs.jmedchem.1c00616	Cathepsin S	2
34242027	10.1021/acs.jmedchem.1c00616	No relevant target	2
34242027	10.1021/acs.jmedchem.1c00616	Cathepsin B	2
34242027	10.1021/acs.jmedchem.1c00616	Unchecked	1
34242027	10.1021/acs.jmedchem.1c00616	Replicase polyprotein 1ab	1
34242027	10.1021/acs.jmedchem.1c00616	Vero C1008	1
34242027	10.1021/acs.jmedchem.1c00616	A549	1
34242027	10.1021/acs.jmedchem.1c00616	SARS-CoV-2	1
34242027	10.1021/acs.jmedchem.1c00616	MRC5	1
34242027	10.1021/acs.jmedchem.1c00616	Huh-7	1
34242027	10.1021/acs.jmedchem.1c00616	Human coronavirus 229E	1
36857133	10.1021/acs.jmedchem.2c01229	Replicase polyprotein 1ab	1
36857133	10.1021/acs.jmedchem.2c01229	SARS-CoV-2	1
36857133	10.1021/acs.jmedchem.2c01229	Human coronavirus 229E	1
36857133	10.1021/acs.jmedchem.2c01229	Human coronavirus OC43	1

Data from ChEMBL 36 via Core Engine