Compound Detail

CHEMBL3120169

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C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1OCCCNC1CC(F)(F)C1)O2)C(=O)NS(=O)(=O)C1(C)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3120169
Phase	Preclinical
Structure Type	MOL
InChI Key	CACPLCPGCAXTSF-UTEJEFIYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

939.1

MW (Da)

5.98

ALogP

HBA

HBD

194.4

PSA (Å²)

0.14

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 11.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	11.0	9.85	0.0	2
NS3 protease CHEMBL4296325	IC50	9.74	9.4825	0.2	4

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	0.01	nM	11.0	Inhibition of Hepatitis C virus genotype 1b NS3/4A protease assessed as substrat...	24900818
NS3 protease	IC50	=	0.18	nM	9.74	Inhibition of Hepatitis C virus genotype 1b NS3/4A protease R155K mutant assesse...	24900818
NS3 protease	IC50	=	0.32	nM	9.49	Inhibition of Hepatitis C virus genotype 1b NS3/4A protease D168Y mutant assesse...	24900818
NS3 protease	IC50	=	0.38	nM	9.42	Inhibition of Hepatitis C virus genotype 1b NS3/4A protease A156V mutant assesse...	24900818
NS3 protease	IC50	=	0.53	nM	9.28	Inhibition of Hepatitis C virus genotype 1b NS3/4A protease A156T mutant assesse...	24900818
Unchecked	IC50	=	2.0	nM	8.7	Inhibition of Hepatitis C virus genotype 3a NS3/4A protease assessed as substrat...	24900818

PubMed	DOI	Target Context	# Activities
24900818	10.1021/ml400466p	NS3 protease	4
24900818	10.1021/ml400466p	Unchecked	2

Data from ChEMBL 36 via Core Engine