Compound Detail

CHEMBL3985488

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COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2cc([C@H]3CC[C@H](c4cc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5cc4F)N3c3ccc(C(C)(C)C)cc3)c(F)cc2[nH]1)C(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3985488
Phase	Preclinical
Structure Type	MOL
InChI Key	XXAQNQAZXWBYJB-UEECLIOXSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

924.1

MW (Da)

9.19

ALogP

HBA

HBD

177.9

PSA (Å²)

0.10

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 13 meas. best 10.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	EC50	10.82	10.13	0.0	4
Nonstructural protein 5A CHEMBL3307224	EC50	10.23	10.23	0.1	1

Parameter	Value	Units	Species
AUC	5790.0	ng.hr.mL-1	Mus musculus
AUC	36150.0	ng.hr.mL-1	Mus musculus
Cmax	681.74	nM	Mus musculus
Cmax	3441.15	nM	Mus musculus
T1/2	4.8	hr	Mus musculus
T1/2	4.4	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	EC50	=	0.015	nM	10.82	Inhibition of Hepatitis C virus genotype 6a replicon NS5A transfected in human H...	27780635
Nonstructural protein 5A	EC50	=	0.059	nM	10.23	Inhibition of Hepatitis C virus genotype 1a H77 replicon NS5A Y93H mutant transf...	27780635
NON-PROTEIN TARGET	EC50	=	0.096	nM	10.02	Inhibition of Hepatitis C virus genotype 1b Con1 replicon NS5A transfected in hu...	27780635
NON-PROTEIN TARGET	EC50	=	0.098	nM	10.01	Inhibition of Hepatitis C virus genotype 2a replicon NS5A transfected in human H...	27780635
NON-PROTEIN TARGET	EC50	=	0.216	nM	9.67	Inhibition of Hepatitis C virus genotype 1a H77 replicon NS5A transfected in hum...	27780635

PubMed	DOI	Target Context	# Activities
27780635	10.1016/j.bmcl.2016.10.030	NON-PROTEIN TARGET	11
27780635	10.1016/j.bmcl.2016.10.030	Unchecked	6
27780635	10.1016/j.bmcl.2016.10.030	ADMET	6
27780635	10.1016/j.bmcl.2016.10.030	Nonstructural protein 5A	2

Data from ChEMBL 36 via Core Engine