Compound Detail

CHEMBL4207524

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COc1cc2ccc3cc2cc1OCCCN(C1CC1)CCOC(=O)N[C@@H](C(C)(C)C)C(=O)N1C[C@@]3(OC)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C1CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4207524
Phase	Preclinical
Structure Type	MOL
InChI Key	FEFNLFCTQOKVTA-NDTVTOFESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

824.0

MW (Da)

3.57

ALogP

HBA

HBD

181.9

PSA (Å²)

0.34

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 8.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NS3 CHEMBL1293269	EC50	8.3	8.06	5.0	2

Parameter	Value	Units	Species
AUC	27192.33	ng.hr.mL-1	Rattus norvegicus
AUC	14832.18	ng.hr.mL-1	Rattus norvegicus
CL	3.5	mL.min-1.kg-1	Rattus norvegicus
F	18.0	%	Rattus norvegicus
T1/2	0.7167	hr	Homo sapiens
T1/2	20.0	hr	Rattus norvegicus
T1/2	8.0	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NS3	EC50	=	5.0	nM	8.3	Inhibition of HCV genotype 1a H77 NS3 protease infected in human HuH7 replicon c...	29162454
NS3	EC50	=	15.0	nM	7.82	Inhibition of HCV genotype 1b Con1 NS3 protease infected in human HuH7 replicon ...	29162454

PubMed	DOI	Target Context	# Activities
29162454	10.1016/j.bmcl.2017.11.005	Rattus norvegicus	6
29162454	10.1016/j.bmcl.2017.11.005	NS3	2
29162454	10.1016/j.bmcl.2017.11.005	ADMET	1

Data from ChEMBL 36 via Core Engine