Compound Detail

CHEMBL379727

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CCCCN1C(=O)C(=O)c2cc(C(N)=O)ccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL379727
Phase	Preclinical
Structure Type	MOL
InChI Key	HRVIHQDVDQVYBE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

246.3

MW (Da)

1.11

ALogP

HBA

HBD

80.5

PSA (Å²)

0.81

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 4.75

Ki 2 meas. best 4.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	4.75	4.75	17800.0	1
Replicase polyprotein 1a CHEMBL3927	IC50	4.72	4.72	19000.0	1
Replicase polyprotein 1a CHEMBL3927	Ki	4.72	4.72	19000.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	17800.0	nM	4.75	Inhibition of SARS CoV2 C-terminal His6-tagged 3CL protease expressed in Escheri...	32798789
Replicase polyprotein 1a	IC50	=	19000.0	nM	4.72	Inhibition of SARS CoV 3C-like protease	16759084
Replicase polyprotein 1a	Ki	=	19000.0	nM	4.72	Inhibition of SARS CoV 3C-like protease	16759084
Replicase polyprotein 1a	Ki	=	19054.61	nM	4.72	Inhibition of SARS CoV 3C-like protease	16759084

PubMed	DOI	Target Context	# Activities
16759084	10.1021/jm0602357	Replicase polyprotein 1a	3
32798789	10.1016/j.ejmech.2020.112702	Unchecked	1

Data from ChEMBL 36 via Core Engine