Compound Detail

CHEMBL149950

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NC(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1cc2ccccc2s1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL149950
Phase	Preclinical
Structure Type	MOL
InChI Key	VDNGDPGHZKPFHH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

336.4

MW (Da)

2.73

ALogP

HBA

HBD

80.5

PSA (Å²)

0.75

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 8.96

IC50 1 meas. best 7.28

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Enterovirus CHEMBL613749	Ki	8.96	8.465	1.1	4
Unchecked CHEMBL612545	IC50	7.28	7.28	53.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Enterovirus	Ki	=	1.1	nM	8.96	Compound was tested for the inhibitory activity of compound towards human rhinov...	8978838
Enterovirus	Ki	=	2.0	nM	8.7	Compound was tested for the inhibitory activity of compound towards human rhinov...	8978838
Enterovirus	Ki	=	5.2	nM	8.28	Compound was tested for the inhibitory activity of compound towards human rhinov...	8978838
Enterovirus	Ki	=	12.0	nM	7.92	Compound was tested for the inhibitory activity of compound towards human rhinov...	8978838
Unchecked	IC50	=	53.0	nM	7.28	Inhibition of SARS CoV2 C-terminal His6-tagged 3CL protease expressed in Escheri...	32798789

PubMed	DOI	Target Context	# Activities
8978838	10.1021/jm960603e	Enterovirus	4
8978838	10.1021/jm960603e	HeLa	2
8978838	10.1021/jm960603e	Serine protease 1	1
8978838	10.1021/jm960603e	Chymotrypsinogen A	1
8978838	10.1021/jm960603e	Prothrombin	1
8978838	10.1021/jm960603e	Neutrophil elastase	1
8978838	10.1021/jm960603e	Unchecked	1
32798789	10.1016/j.ejmech.2020.112702	Unchecked	1

Data from ChEMBL 36 via Core Engine