Compound Detail

CHEMBL4216640

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CO[C@@]12C[C@@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)C4CC4)C[C@H]3C3CC3)N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCOc1ccc3ccc2cc3c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4216640
Phase	Preclinical
Structure Type	MOL
InChI Key	VMXUBYJLPFGVSV-KLGSMFRYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

738.9

MW (Da)

3.88

ALogP

HBA

HBD

169.4

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 7.57

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NS3 CHEMBL1293269	EC50	7.57	7.515	27.0	2

Parameter	Value	Units	Species
AUC	5320.08	ng.hr.mL-1	Rattus norvegicus
AUC	2660.04	ng.hr.mL-1	Rattus norvegicus
CL	19.0	mL.min-1.kg-1	Rattus norvegicus
F	16.0	%	Rattus norvegicus
T1/2	0.65	hr	Homo sapiens
T1/2	4.6	hr	Rattus norvegicus
T1/2	4.2	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NS3	EC50	=	27.0	nM	7.57	Inhibition of HCV genotype 1a H77 NS3 protease infected in human HuH7 replicon c...	29162454
NS3	EC50	=	35.0	nM	7.46	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	ADMET	3
29162454	10.1016/j.bmcl.2017.11.005	NS3	2

Data from ChEMBL 36 via Core Engine