Compound Detail

CHEMBL4552270

Enter ChEMBL ID:

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

CCC1(CC)c2ccc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C4CCOCC4)[nH]3)cc2Oc2ccc3cc(-c4cnc([C@@H]5CCCN5C[C@@H](NC(=O)OC)C5CCOCC5)[nH]4)ccc3c21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4552270
Phase	Preclinical
Structure Type	MOL
InChI Key	IYOHGXCGTXESDA-FDUGRPNJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

943.2

MW (Da)

8.93

ALogP

HBA

HBD

185.3

PSA (Å²)

0.09

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 7 meas. best 10.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Nonstructural protein 5A CHEMBL3307224	EC50	10.7	10.4567	0.0	3

Parameter	Value	Units	Species
AUC	56.59	ng.hr.mL-1	Rattus norvegicus
CL	29.0	mL.min-1.kg-1	Rattus norvegicus
Cmax	8.0	nM	Rattus norvegicus
F	1.1	%	Rattus norvegicus
T1/2	7.6	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Nonstructural protein 5A	EC50	=	0.02	nM	10.7	Inhibition of NS5A in HCV genotype 3a assessed as decrease in viral replication	30711390
Nonstructural protein 5A	EC50	=	0.03	nM	10.52	Inhibition of NS5A in HCV genotype 2b assessed as decrease in viral replication	30711390
Nonstructural protein 5A	EC50	=	0.07	nM	10.15	Inhibition of NS5A Y93H mutant in HCV genotype 1a assessed as decrease in viral ...	30711390

PubMed	DOI	Target Context	# Activities
30711390	10.1016/j.bmcl.2019.01.031	Nonstructural protein 5A	7
30711390	10.1016/j.bmcl.2019.01.031	Unchecked	6
30711390	10.1016/j.bmcl.2019.01.031	ADMET	6

Data from ChEMBL 36 via Core Engine