Compound Detail

CHEMBL3349199

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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(nc3ccccc3c1O[C@H]1C[C@H]3CC[C@@H](C1)N3)O2)C(=O)NS(=O)(=O)C1(C)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3349199
Phase	Preclinical
Structure Type	MOL
InChI Key	DLMNRMMMRHQZQO-YNJHGXNASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

901.1

MW (Da)

5.48

ALogP

HBA

HBD

194.4

PSA (Å²)

0.23

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C48H64N6O9S
MW	901.14
Aromatic Rings	2
Heavy Atoms	64
NP-Likeness	0.65

Activity Summary

IC50 6 meas. best 11.0

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	11.0	10.48	0.0	2
NS3 protease CHEMBL4296325	IC50	10.7	10.2475	0.0	4

Activity Data Samples

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	=	0.02	nM	10.7	Inhibition of Hepatitis C virus genotype 1b NS3/4A protease R155K mutant assesse...	24900818
NS3 protease	IC50	=	0.05	nM	10.3	Inhibition of Hepatitis C virus genotype 1b NS3/4A protease D168Y mutant assesse...	24900818
NS3 protease	IC50	=	0.08	nM	10.1	Inhibition of Hepatitis C virus genotype 1b NS3/4A protease A156T mutant assesse...	24900818
Unchecked	IC50	=	0.11	nM	9.96	Inhibition of Hepatitis C virus genotype 3a NS3/4A protease assessed as substrat...	24900818
NS3 protease	IC50	=	0.13	nM	9.89	Inhibition of Hepatitis C virus genotype 1b NS3/4A protease A156V mutant assesse...	24900818

Literature References

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