Compound Detail

CHEMBL4782410

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COc1cnc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4/C=C\CCCC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N3C2)c2cc(Cl)ccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4782410
Phase	Preclinical
Structure Type	MOL
InChI Key	IJXFKKMMJPLDCN-ASVGMEELSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

774.3

MW (Da)

4.39

ALogP

HBA

HBD

182.3

PSA (Å²)

0.34

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 6 meas. best 9.6

IC50 1 meas. best 7.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	EC50	9.6	8.57	0.2	6
Unchecked CHEMBL612545	IC50	7.96	7.96	11.0	1

Parameter	Value	Units	Species
T1/2	0.1917	hr	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	EC50	=	0.25	nM	9.6	Inhibition of recombinant full length NS3/4A protease in Hepatitis C virus subty...	33226226
Unchecked	EC50	=	0.9	nM	9.05	Inhibition of recombinant full length NS3/4A protease in Hepatitis C virus subty...	33226226
Unchecked	EC50	=	1.1	nM	8.96	Inhibition of recombinant full length NS3/4A protease in Hepatitis C virus subty...	33226226
Unchecked	EC50	=	1.9	nM	8.72	Inhibition of recombinant full length NS3/4A D168V mutant protease in Hepatitis ...	33226226
Unchecked	EC50	=	10.7	nM	7.97	Inhibition of recombinant full length NS3/4A R155K mutant protease in Hepatitis ...	33226226
Unchecked	IC50	=	11.0	nM	7.96	Inhibition of recombinant full length NS3/4A protease in Hepatitis C virus subty...	33226226
Unchecked	EC50	=	75.5	nM	7.12	Inhibition of recombinant full length NS3/4A protease in Hepatitis C virus subty...	33226226

PubMed	DOI	Target Context	# Activities
33226226	10.1021/acs.jmedchem.0c01296	Unchecked	7
33226226	10.1021/acs.jmedchem.0c01296	ADMET	1

Data from ChEMBL 36 via Core Engine