Compound Detail

CHEMBL3356590

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CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3356590
Phase	Preclinical
Structure Type	BOTH
InChI Key	QNGSZDJLWYVTQN-MLCQCVOFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

661.8

MW (Da)

-0.31

ALogP

HBA

HBD

263.0

PSA (Å²)

0.04

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 9.39

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine protease hepsin CHEMBL2079849	Ki	9.39	9.39	0.4	1
Suppressor of tumorigenicity 14 protein CHEMBL3018	Ki	7.66	7.66	22.0	1
Hepatocyte growth factor activator CHEMBL3351190	Ki	7.02	7.02	96.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine protease hepsin	Ki	=	0.41	nM	9.39	Inhibition of recombinant hepsin (unknown origin) using Boc-QAR-AMC as substrate...	25408834
Suppressor of tumorigenicity 14 protein	Ki	=	22.0	nM	7.66	Inhibition of matriptase (unknown origin) using Boc-QAR-AMC as substrate by fluo...	25408834
Hepatocyte growth factor activator	Ki	=	96.0	nM	7.02	Inhibition of recombinant HGFA (unknown origin) using Boc-QLR-AMC as substrate b...	25408834

PubMed	DOI	Target Context	# Activities
25408834	10.1021/ml500254r	Suppressor of tumorigenicity 14 protein	1
25408834	10.1021/ml500254r	Hepatocyte growth factor activator	1
25408834	10.1021/ml500254r	Serine protease hepsin	1

Data from ChEMBL 36 via Core Engine