Compound Detail

CHEMBL3126398

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CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NC/C=C/CNC(=N)N

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3126398
Phase	Preclinical
Structure Type	MOL
InChI Key	FEFCSKQJELLZOL-AZWWYLJXSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1122.4

MW (Da)

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C46H91N25O8
MW	1122.40

Activity Summary

IC50 2 meas. best 4.15

Ki 2 meas. best 8.22

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Furin CHEMBL2611	Ki	8.22	8.185	6.0	2
Vero CHEMBL391	IC50	4.15	4.15	71000.0	1
Unchecked CHEMBL612545	IC50	4.15	4.15	71000.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
T1/2	4.8	hr	Mus musculus
T1/2	3.3	hr	Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Furin	Ki	=	6.0	nM	8.22	Competitive inhibition of recombinant furin (unknown origin) using as substrate ...	24359257
Furin	Ki	=	7.0	nM	8.15	Inhibition of furin (unknown origin)	34340303
Unchecked	IC50	=	71000.0	nM	4.15	Inhibition of furin in African green monkey Vero cells assessed as protection ag...	24359257
Vero	IC50	=	71000.0	nM	4.15	Protective activity against Escherichia coli O157:H7 Shiga toxin-induced cytotox...	34340303

Literature References

PubMed	DOI	Target Context	# Activities
24359257	10.1021/jm400633d	ADMET	2
24359257	10.1021/jm400633d	Unchecked	2
24359257	10.1021/jm400633d	Furin	2
24359257	10.1021/jm400633d	Mus musculus	1
24359257	10.1021/jm400633d	Plasma	1
34340303	10.1021/acs.jmedchem.1c00518	Furin	1
34340303	10.1021/acs.jmedchem.1c00518	ADMET	1
34340303	10.1021/acs.jmedchem.1c00518	Vero	1

Data from ChEMBL 36 via Core Engine