Compound Detail

CHEMBL212080

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CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)OC(C)(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL212080
Phase	Preclinical
Structure Type	MOL
InChI Key	PWBQMVUCCVWDEJ-YVSZZSSPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

630.8

MW (Da)

3.15

ALogP

HBA

HBD

161.2

PSA (Å²)

0.16

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 6.83

EC50 1 meas. best 5.52

Ki 1 meas. best 7.24

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Replicase polyprotein 1a CHEMBL3927	Ki	7.24	7.24	58.0	1
Unchecked CHEMBL612545	IC50	6.83	6.83	149.0	1
MRC5 CHEMBL614181	IC50	6.06	6.06	880.0	1
Unchecked CHEMBL612545	EC50	5.52	5.52	3000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Replicase polyprotein 1a	Ki	=	58.0	nM	7.24	Inhibition of SARS coronavirus 3CL protease	16884309
Unchecked	IC50	=	149.0	nM	6.83	Inhibition of SARS-CoV-2 3CL protease using Abz-SVTLQSG-Tyr(NO2)-R as substrate ...	34995923
MRC5	IC50	=	880.0	nM	6.06	Cytotoxicity against MRC5 cells infected with human coronavirus 229E	16884309
Unchecked	EC50	=	3000.0	nM	5.52	Inhibition of SARS-CoV-2 3CL protease using Abz-SVTLQSG-Tyr(NO2)-R as substrate ...	34995923

PubMed	DOI	Target Context	# Activities
34995923	10.1016/j.ejmech.2021.114046	Unchecked	2
16884309	10.1021/jm0603926	MRC5	1
16884309	10.1021/jm0603926	Replicase polyprotein 1a	1

Data from ChEMBL 36 via Core Engine