Compound Detail

CHEMBL2442056

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O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1ccc(-c2cccnc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2442056
Phase	Preclinical
Structure Type	MOL
InChI Key	LHBIUOYHJIXRST-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

425.5

MW (Da)

4.79

ALogP

HBA

HBD

63.9

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.03

EC50 2 meas. best 4.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	6.03	5.89	930.0	3
Replicase polyprotein 1a CHEMBL3927	IC50	6.01	6.01	970.0	1
SARS-CoV-2 CHEMBL4303835	EC50	4.92	4.88	12070.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	930.0	nM	6.03	Inhibition of SARS-CoV-1 3CL protease expressed in Escherichia coli using HiyteF...	34347470
Unchecked	IC50	=	950.0	nM	6.02	Inhibition of SARS-CoV-2 3CL protease expressed in Escherichia coli using HiyteF...	34347470
Replicase polyprotein 1a	IC50	=	970.0	nM	6.01	Inhibition of SARS coronavirus 3CLpro	24080461
Unchecked	IC50	=	2400.0	nM	5.62	Inhibition of Tylonycteris bat coronavirus HKU4 N-terminal His6-tagged 3CLpro ex...	26190463
SARS-CoV-2	EC50	=	12070.0	nM	4.92	Antiviral activity against SARS Cov-2 USA_WA1/2020 infected in Vero E6 cells exp...	34347470
SARS-CoV-2	EC50	=	14550.0	nM	4.84	Antiviral activity against SARS Cov-2 USA_WA1/2020 infected in Vero E6 cells exp...	34347470

PubMed	DOI	Target Context	# Activities
34347470	10.1021/acs.jmedchem.1c00598	Unchecked	4
26190463	10.1016/j.bmc.2015.06.039	Unchecked	3
34347470	10.1021/acs.jmedchem.1c00598	SARS-CoV-2	2
24080461	10.1016/j.bmcl.2013.08.112	Replicase polyprotein 1a	1

Data from ChEMBL 36 via Core Engine