Compound Detail

CHEMBL417823

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CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)SC1CCCC1)C(C)C)Cc1ccc(F)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL417823
Phase	Preclinical
Structure Type	MOL
InChI Key	VNEKXZFOAMTPSF-QIJBOLTISA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

591.8

MW (Da)

4.22

ALogP

HBA

HBD

144.7

PSA (Å²)

0.19

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 5 meas. best 7.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human rhinovirus A protease CHEMBL2857	EC50	7.7	7.04	20.0	4
HeLa CHEMBL399	EC50	7.7	7.7	20.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Human rhinovirus A protease	EC50	=	20.0	nM	7.7	Increased percentage of formazan production in drug treated virus infected cells...	10197964
HeLa	EC50	=	20.0	nM	7.7	Anti viral activity against human rhinovirus (HRV) in H1HeLa cells	11591501
Human rhinovirus A protease	EC50	=	130.0	nM	6.89	The EC50 was calculated as the concentration of drug that increased the percenta...	10197964
Human rhinovirus A protease	EC50	=	160.0	nM	6.8	The EC50 was calculated as the concentration of drug that increased the percenta...	10197964
Human rhinovirus A protease	EC50	=	170.0	nM	6.77	The EC50 was calculated as the concentration of drug that increased the percenta...	10197964

PubMed	DOI	Target Context	# Activities
10197964	10.1021/jm980537b	Human rhinovirus A protease	9
11591501	10.1016/s0960-894x(01)00542-x	HeLa	2
10197964	10.1021/jm980537b	NON-PROTEIN TARGET	1
11591501	10.1016/s0960-894x(01)00542-x	Human rhinovirus sp.	1

Data from ChEMBL 36 via Core Engine