Compound Detail

CHEMBL4592765

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=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	CHEMBL4592765
Phase	Preclinical
Structure Type	MOL
InChI Key	HQIKQQKBLGAORR-RJDIWARKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1591.8

MW (Da)

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C70H98N18O21S2
MW	1591.79

Activity Summary

Ki 3 meas. best 9.66

IC50 1 meas. best 8.0

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Chymase CHEMBL4068	Ki	9.66	9.66	0.2	1
Cathepsin G CHEMBL4071	Ki	9.59	9.59	0.3	1
Chymase CHEMBL4068	IC50	8.0	8.0	10.0	1
Chymotrypsin CHEMBL4523987	Ki	6.82	6.82	150.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Chymase	Ki	=	0.22	nM	9.66	Inhibition of recombinant human chymase expressed in Pichia pastoris X-33 cells ...	31855419
Cathepsin G	Ki	=	0.26	nM	9.59	Inhibition of human cathepsin G using Suc-AAPF-MCA as substrate at pH 7.2 and 29...	31855419
Chymase	IC50	=	10.0	nM	8.0	Inhibition of recombinant human chymase expressed in Pichia pastoris X-33 cells ...	31855419
Chymotrypsin	Ki	=	150.0	nM	6.82	Inhibition of human chymotrypsin using Suc-AAPF-MCA as substrate at pH 8 and 298...	31855419

Literature References

PubMed	DOI	Target Context	# Activities
31855419	10.1021/acs.jmedchem.9b01811	Chymase	3
31855419	10.1021/acs.jmedchem.9b01811	Cathepsin G	1
31855419	10.1021/acs.jmedchem.9b01811	Chymotrypsin	1

Data from ChEMBL 36 via Core Engine