Compound Detail

CHEMBL4162159

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CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4162159
Phase	Preclinical
Structure Type	MOL
InChI Key	LIKDFTWWPULYOJ-FBYJCYDQSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1457.7

MW (Da)

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C63H96N18O18S2
MW	1457.70

Activity Summary

Ki 3 meas. best 7.31

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine protease 1 CHEMBL209	Ki	7.31	7.31	49.0	1
Serine protease 1 CHEMBL3769	Ki	7.09	7.09	81.0	1
Trypsin-3 CHEMBL4551	Ki	6.87	6.87	134.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine protease 1	Ki	=	49.0	nM	7.31	Inhibition of human cationic trypsin using Boc-VPR-MCA as substrate measured eve...	29936356
Serine protease 1	Ki	=	81.0	nM	7.09	Inhibition of bovine beta-trypsin using Boc-QAR-MCA as substrate measured every ...	29936356
Trypsin-3	Ki	=	134.0	nM	6.87	Competitive inhibition of recombinant human mesotrypsin using Z-GPR-MCA as subst...	29936356

Literature References

PubMed	DOI	Target Context	# Activities
29936356	10.1016/j.ejmech.2018.06.029	Serine protease 1	4
29936356	10.1016/j.ejmech.2018.06.029	Trypsin-3	2
29936356	10.1016/j.ejmech.2018.06.029	Suppressor of tumorigenicity 14 protein	2
29936356	10.1016/j.ejmech.2018.06.029	Prothrombin	2
29936356	10.1016/j.ejmech.2018.06.029	Chymotrypsinogen A	2

Data from ChEMBL 36 via Core Engine