Compound Detail

CHEMBL3127328

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COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc([C@@H]2CC[C@@H](c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)(C)C)cc3)N2c2ccc(C(C)(C)C)cc2)cc1)C(C)(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3127328
Phase	Preclinical
Structure Type	MOL
InChI Key	VPTCVJUYZMHPLG-FTUFKCMUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

922.2

MW (Da)

8.47

ALogP

HBA

HBD

178.7

PSA (Å²)

0.15

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 4 meas. best 10.68

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Hepatitis C virus CHEMBL379	EC50	10.68	9.86	0.0	3

Parameter	Value	Units	Species
AUC	1250.0	ng.hr.mL-1	Rattus norvegicus
CL	2.833	mL.min-1.kg-1	Rattus norvegicus
Cmax	97.59	nM	Rattus norvegicus
F	7.2	%	Rattus norvegicus
T1/2	11.0	hr	Rattus norvegicus
T1/2	8.2	hr	Rattus norvegicus
Tmax	5.3	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Hepatitis C virus	EC50	=	0.021	nM	10.68	Antiviral activity against HCV1a H77 infected in human HuH7 cells assessed as in...	24400777
Hepatitis C virus	EC50	=	0.117	nM	9.93	Antiviral activity against HCV1b Con1 infected in human HuH7 cells assessed as i...	24400777
Hepatitis C virus	EC50	=	1.06	nM	8.97	Antiviral activity against HCV1a H77 infected in human HuH7 cells assessed as in...	24400777

PubMed	DOI	Target Context	# Activities
24400777	10.1021/jm401398x	Rattus norvegicus	8
24400777	10.1021/jm401398x	Hepatitis C virus	6
24400777	10.1021/jm401398x	Liver microsome	2
24400777	10.1021/jm401398x	No relevant target	2

Data from ChEMBL 36 via Core Engine