Compound Detail

CHEMBL4218872

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COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2cc(F)c([C@H]3CC[C@H](c4cc5[nH]c([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)nc5cc4F)N3c3cc(F)c(N4CCC(c5ccc(F)cc5)CC4)c(F)c3)cc2[nH]1)C(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4218872
Phase	Preclinical
Structure Type	MOL
InChI Key	LPKRLYGTMOYMQO-JIJYKOJWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1081.2

MW (Da)

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C57H65F5N10O6
MW	1081.20

Activity Summary

EC50 10 meas. best 10.15

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Nonstructural protein 5A CHEMBL3307224	EC50	10.15	10.15	0.1	1
Genome polyprotein CHEMBL5536	EC50	9.76	9.76	0.2	1

Pharmacokinetic Data

Parameter	Value	Units	Species
AUC	26100.0	ng.hr.mL-1	Mus musculus
Cmax	1708.0	nM	Mus musculus
t1/2	-	-	Mus musculus
Tmax	24.0	hr	Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Nonstructural protein 5A	EC50	=	0.07	nM	10.15	Inhibition of NS5A in HuH7 cell infected HCV genotype 1a H77 assessed as decreas...	29653491
Genome polyprotein	EC50	=	0.172	nM	9.76	Inhibition of NS5A in HuH7 cell infected HCV genotype 1b Con1 assessed as decrea...	29653491

Literature References

PubMed	DOI	Target Context	# Activities
29653491	10.1021/acs.jmedchem.8b00082	Genome polyprotein	8
29653491	10.1021/acs.jmedchem.8b00082	Mus musculus	5
29653491	10.1021/acs.jmedchem.8b00082	Nonstructural protein 5A	2

Data from ChEMBL 36 via Core Engine