Compound Detail

CHEMBL4786865

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

C[C@@H]1CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3nccc4ccc(F)cc34)CN2C(=O)[C@@H](NC(=O)OC(C)(C)C(F)(F)F)[C@H](C)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4786865
Phase	Preclinical
Structure Type	MOL
InChI Key	ZJNGXQMKNYBLDW-DSLWHGLQSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

795.9

MW (Da)

4.65

ALogP

HBA

HBD

173.1

PSA (Å²)

0.27

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 5 meas. best 9.52

IC50 1 meas. best 7.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	EC50	9.52	8.286	0.3	5
Unchecked CHEMBL612545	IC50	7.7	7.7	20.0	1

Parameter	Value	Units	Species
T1/2	0.1667	hr	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	EC50	=	0.3	nM	9.52	Inhibition of recombinant full length NS3/4A protease in Hepatitis C virus subty...	33226226
Unchecked	EC50	=	1.0	nM	9.0	Inhibition of recombinant full length NS3/4A protease in Hepatitis C virus subty...	33226226
Unchecked	EC50	=	3.0	nM	8.52	Inhibition of recombinant full length NS3/4A protease in Hepatitis C virus subty...	33226226
Unchecked	IC50	=	20.0	nM	7.7	Inhibition of recombinant full length NS3/4A protease in Hepatitis C virus subty...	33226226
Unchecked	EC50	=	21.0	nM	7.68	Inhibition of recombinant full length NS3/4A R155K mutant protease in Hepatitis ...	33226226
Unchecked	EC50	=	196.0	nM	6.71	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	6
33226226	10.1021/acs.jmedchem.0c01296	ADMET	1

Data from ChEMBL 36 via Core Engine