Compound Detail

CHEMBL2089123

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C[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2089123
Phase	Preclinical
Structure Type	BOTH
InChI Key	FQROGHZFOUYCQG-OBJOEFQTSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

490.6

MW (Da)

-0.68

ALogP

HBA

HBD

219.2

PSA (Å²)

0.08

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 10.06

EC50 1 meas. best 5.25

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Transmembrane protease serine 6 CHEMBL1795139	Ki	10.06	10.06	0.1	1
Suppressor of tumorigenicity 14 protein CHEMBL3018	Ki	10.06	10.06	0.1	2
Unchecked CHEMBL612545	EC50	5.25	5.25	5689.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Suppressor of tumorigenicity 14 protein	Ki	=	0.088	nM	10.06	Tight binding inhibition of human matriptase expressed in Drosophila melanogaste...	24900505
Suppressor of tumorigenicity 14 protein	Ki	=	0.088	nM	10.06	Inhibition Enzymatic Assay: Enzymatic assays were performed in the following rea...	-
Transmembrane protease serine 6	Ki	=	0.088	nM	10.06	Matriptase Inhibition: Enzymatic assays and Ki determination were performed at r...	-
Unchecked	EC50	=	5689.0	nM	5.25	Cellular Assay-Influenza Virus Replication PR8 and X31 in Calu-3 Human Bronchial...	-

PubMed	DOI	Target Context	# Activities
24900505	10.1021/ml3000534	Suppressor of tumorigenicity 14 protein	1

Data from ChEMBL 36 via Core Engine