Compound Detail

CHEMBL94688

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CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C1\CCCOC1=O)CCC(N)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL94688
Phase	Preclinical
Structure Type	MOL
InChI Key	SRSHUAUFIFSSSC-YQXVJBJNSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

606.7

MW (Da)

3.07

ALogP

HBA

HBD

165.9

PSA (Å²)

0.18

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 4.8

Ki 2 meas. best 7.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human rhinovirus A protease CHEMBL2857	Ki	7.52	7.52	30.0	1
Unchecked CHEMBL612545	Ki	7.52	7.52	30.0	1
HeLa CHEMBL399	EC50	4.8	4.8	16000.0	1
rhinovirus B14 CHEMBL613759	EC50	4.8	4.8	16000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Human rhinovirus A protease	Ki	=	30.0	nM	7.52	Catalytic rate constant (Kobs/[I]) was evaluated against human rhinovirus (HRV) ...	9667970
Unchecked	Ki	=	30.0	nM	7.52	Reversible inhibition of human rhinovirus serotype 14 3C protease by fluorescenc...	27996267
HeLa	EC50	=	16000.0	nM	4.8	Formazan production in HRV-14 virus infected cells	9667970
rhinovirus B14	EC50	=	16000.0	nM	4.8	Antiviral activity against rhinovirus serotype 14 infected in human H1HeLa cells...	27996267

PubMed	DOI	Target Context	# Activities
9667970	10.1021/jm980068d	Human rhinovirus A protease	2
9667970	10.1021/jm980068d	HeLa	2
27996267	10.1021/acs.jmedchem.6b00788	H1-HeLa	1
27996267	10.1021/acs.jmedchem.6b00788	rhinovirus B14	1
27996267	10.1021/acs.jmedchem.6b00788	Unchecked	1

Data from ChEMBL 36 via Core Engine