Compound Detail

CHEMBL4215241

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COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)N3c3ccc(Cl)cc3)cc2[nH]1)C(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4215241
Phase	Preclinical
Structure Type	MOL
InChI Key	DTFWHLHAFBQXSW-CTSHUCBISA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

866.5

MW (Da)

8.26

ALogP

HBA

HBD

177.9

PSA (Å²)

0.10

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 9 meas. best 10.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Genome polyprotein CHEMBL5536	EC50	10.92	10.44	0.0	3
Nonstructural protein 5A CHEMBL3307224	EC50	9.62	9.62	0.2	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Genome polyprotein	EC50	=	0.012	nM	10.92	Inhibition of HCV genotype 1b Con1 NS5A expressed in HuH7 cell infected HCV geno...	29653491
Genome polyprotein	EC50	=	0.012	nM	10.92	Inhibition of HCV genotype 1b Con1 NS5A expressed in HuH7 cell infected HCV geno...	29653491
Nonstructural protein 5A	EC50	=	0.24	nM	9.62	Inhibition of NS5A in HuH7 cell infected HCV genotype 1a H77 assessed as decreas...	29653491
Genome polyprotein	EC50	=	0.33	nM	9.48	Inhibition of NS5A in HuH7 cell infected HCV genotype 1b Con1 assessed as decrea...	29653491

PubMed	DOI	Target Context	# Activities
29653491	10.1021/acs.jmedchem.8b00082	Nonstructural protein 5A	10
29653491	10.1021/acs.jmedchem.8b00082	Genome polyprotein	7

Data from ChEMBL 36 via Core Engine