Compound Detail

CHEMBL2373053

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CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)CCCN=C(N)N

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2373053
Phase	Preclinical
Structure Type	BOTH
InChI Key	JTGHAZICFSZUOB-UFYCRDLUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

460.6

MW (Da)

0.00

ALogP

HBA

HBD

168.8

PSA (Å²)

0.11

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cathepsin B CHEMBL2323	IC50	5.96	5.96	1100.0	1
Plasminogen CHEMBL2957	IC50	5.44	5.44	3600.0	1
Prothrombin CHEMBL4471	IC50	5.09	5.09	8200.0	1
Plasma kallikrein CHEMBL2000	IC50	4.39	4.39	41000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cathepsin B	IC50	=	1100.0	nM	5.96	Inhibition of cathepsin B with Cbz-L-lysine-p-nitrophenyl ester as substrate	8478905
Plasminogen	IC50	=	3600.0	nM	5.44	Inhibition of plasmin with Val-L-Leu-L-lysine-p-nitroanilide as substrate	8478905
Prothrombin	IC50	=	8200.0	nM	5.09	Inhibition of thrombin with benzoyl-Phe-Val-arginine- p-nitroanilide as substrat...	8478905
Plasma kallikrein	IC50	=	41000.0	nM	4.39	Inhibition of kallikrein with benzoyl-L-arginine ethyl ester as substrate	8478905

PubMed	DOI	Target Context	# Activities
8478905	10.1021/jm00060a016	Serine protease 1	1
8478905	10.1021/jm00060a016	Plasma kallikrein	1
8478905	10.1021/jm00060a016	Prothrombin	1
8478905	10.1021/jm00060a016	Plasminogen	1
8478905	10.1021/jm00060a016	Cathepsin B	1

Data from ChEMBL 36 via Core Engine