Compound Detail

CHEMBL5208812

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CC(C)(C)OC(=O)Nc1cccn([C@H](CC2CC2)C(=O)N[C@H](C[C@@H]2CCNC2=O)C(=O)C(=O)NCc2ccccc2)c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5208812
Phase	Preclinical
Structure Type	MOL
InChI Key	NLVRHQFXQFSBQK-QPTUXGOLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

593.7

MW (Da)

2.43

ALogP

HBA

HBD

164.7

PSA (Å²)

0.27

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 6 meas. best 6.75

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Replicase polyprotein 1ab CHEMBL4523582	IC50	6.75	6.315	180.0	4
Unchecked CHEMBL612545	IC50	6.24	6.145	580.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Replicase polyprotein 1ab	IC50	=	180.0	nM	6.75	Inhibition of recombinant SARS-CoV-2 MPro	33191083
Unchecked	IC50	=	580.0	nM	6.24	Inhibition of recombinant MERS-CoV MPro	33191083
Replicase polyprotein 1ab	IC50	=	670.0	nM	6.17	Inhibition of SARS-CoV-2 MPro expressed in Escherichia coli BL21 (DE3) using Mca...	33191083
Replicase polyprotein 1ab	IC50	=	670.0	nM	6.17	Inhibition of SARS-CoV-2 MPro	33191083
Replicase polyprotein 1ab	IC50	=	669.88	nM	6.17	Inhibition of SARS-CoV-2 MPro	33191083
Unchecked	IC50	=	900.0	nM	6.05	Inhibition of recombinant SARS-CoV MPro	33191083

PubMed	DOI	Target Context	# Activities
33191083	10.1016/j.bmc.2020.115860	Replicase polyprotein 1ab	4
33191083	10.1016/j.bmc.2020.115860	Unchecked	2

Data from ChEMBL 36 via Core Engine