Compound Detail

CHEMBL4798960

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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\CC[C@H](C)C[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	CHEMBL4798960
Phase	Preclinical
Structure Type	MOL
InChI Key	WOTXGHFFEQCTNQ-GJVBKGDSSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

788.4

MW (Da)

4.63

ALogP

HBA

HBD

182.3

PSA (Å²)

0.33

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 5 meas. best 8.4

IC50 1 meas. best 7.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	EC50	8.4	7.636	4.0	5
Unchecked CHEMBL612545	IC50	7.3	7.3	50.0	1

Parameter	Value	Units	Species
t1/2	-	-	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	EC50	=	4.0	nM	8.4	Inhibition of recombinant full length NS3/4A protease in Hepatitis C virus subty...	33226226
Unchecked	EC50	=	5.0	nM	8.3	Inhibition of recombinant full length NS3/4A protease in Hepatitis C virus subty...	33226226
Unchecked	EC50	=	19.0	nM	7.72	Inhibition of recombinant full length NS3/4A protease in Hepatitis C virus subty...	33226226
Unchecked	EC50	=	25.0	nM	7.6	Inhibition of recombinant full length NS3/4A D168V mutant protease in Hepatitis ...	33226226
Unchecked	IC50	=	50.0	nM	7.3	Inhibition of recombinant full length NS3/4A protease in Hepatitis C virus subty...	33226226
Unchecked	EC50	=	700.0	nM	6.16	Inhibition of recombinant full length NS3/4A R155K mutant protease in Hepatitis ...	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