Compound Detail

CHEMBL404190

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CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL404190
Phase	Preclinical
Structure Type	MOL
InChI Key	VAHZBDOLKHNQEE-HOTGVXAUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

446.6

MW (Da)

1.57

ALogP

HBA

HBD

152.6

PSA (Å²)

0.18

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 8.47

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine protease hepsin CHEMBL2079849	Ki	8.47	8.47	3.4	1
Unchecked CHEMBL612545	Ki	8.15	7.77	7.0	2
Suppressor of tumorigenicity 14 protein homolog CHEMBL3745587	Ki	6.64	6.64	227.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine protease hepsin	Ki	=	3.38	nM	8.47	Inhibition of human recombinant hepsin using Boc-QAR-AMC as substrate preincubat...	26711145
Unchecked	Ki	=	7.0	nM	8.15	Inhibition of bovine trypsin	18053726
Unchecked	Ki	=	41.0	nM	7.39	Inhibition of human beta-tryptase	18053726
Suppressor of tumorigenicity 14 protein homolog	Ki	=	227.0	nM	6.64	Inhibition of mouse recombinant matriptase using Boc-QAR-AMC as substrate preinc...	26711145

PubMed	DOI	Target Context	# Activities
18053726	10.1016/j.bmc.2007.11.015	Unchecked	2
26711145	10.1016/j.bmcl.2015.12.023	Serine protease hepsin	1
26711145	10.1016/j.bmcl.2015.12.023	Suppressor of tumorigenicity 14 protein homolog	1
26711145	10.1016/j.bmcl.2015.12.023	Unchecked	1

Data from ChEMBL 36 via Core Engine