Compound Detail

CHEMBL5395533

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COC(=O)Cn1cc(COC[C@@H](C#N)NC(=O)[C@H](Cc2cccc(C)c2)NC(=O)c2ccc(F)cc2)nn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5395533
Phase	Preclinical
Structure Type	MOL
InChI Key	YVXJGGRCDIEJGL-GGAORHGYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

522.5

MW (Da)

1.46

ALogP

HBA

HBD

148.2

PSA (Å²)

0.34

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

Ki 4 meas. best 7.31

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Procathepsin L CHEMBL3837	Ki	7.31	7.31	49.0	1
Cathepsin S CHEMBL2954	Ki	6.96	6.96	110.0	1
Cathepsin B CHEMBL4072	Ki	6.07	6.07	860.0	1
Cathepsin K CHEMBL268	Ki	5.4	5.4	4000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Procathepsin L	Ki	=	49.0	nM	7.31	Inhibition of human cathepsin L using Z-FR-AMC as substrate preincubated for 20 ...	36867428
Cathepsin S	Ki	=	110.0	nM	6.96	Inhibition of human cathepsin S using Z-VVR-AMC as substrate preincubated for 20...	36867428
Cathepsin B	Ki	=	860.0	nM	6.07	Inhibition of human cathepsin B using Z-RR-AMC as substrate assessed as inhibiti...	36867428
Cathepsin K	Ki	=	4000.0	nM	5.4	Inhibition of human cathepsin K using Z-LR-AMC as substrate preincubated for 20 ...	36867428

PubMed	DOI	Target Context	# Activities
36867428	10.1021/acs.jmedchem.2c01360	Cathepsin B	1
36867428	10.1021/acs.jmedchem.2c01360	Cathepsin S	1
36867428	10.1021/acs.jmedchem.2c01360	Procathepsin L	1
36867428	10.1021/acs.jmedchem.2c01360	Cathepsin K	1

Data from ChEMBL 36 via Core Engine