Compound Detail

CHEMBL3093932

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N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3C(F)(F)F)CN2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3093932
Phase	Preclinical
Structure Type	MOL
InChI Key	ADMQZTMBHHMHME-PWSUYJOCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

387.4

MW (Da)

1.38

ALogP

HBA

HBD

99.1

PSA (Å²)

0.81

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 8.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cathepsin S CHEMBL2954	IC50	8.7	8.7	2.0	1
Cathepsin S CHEMBL4098	IC50	8.22	8.22	6.0	1
A20 CHEMBL613850	IC50	7.24	7.24	58.0	1

Parameter	Value	Units	Species
CL	1.6	mL.min-1.kg-1	Mus musculus
F	69.0	%	Mus musculus
T1/2	0.9	hr	Mus musculus
T1/2	1.1	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cathepsin S	IC50	=	2.0	nM	8.7	Inhibition of human cathepsin-S using Z-Val-Val-Arg-AMC as substrate up to 20 mi...	24224654
Cathepsin S	IC50	=	6.0	nM	8.22	Inhibition of mouse cathepsin-S using Z-Val-Val-Arg-AMC as substrate up to 20 mi...	24224654
A20	IC50	=	58.0	nM	7.24	Inhibition of ovalbumin-induced antigen presentation in mouse A20 cells treated ...	24224654

PubMed	DOI	Target Context	# Activities
24224654	10.1021/jm401528k	Mus musculus	9
24224654	10.1021/jm401528k	Plasma	2
24224654	10.1021/jm401528k	Cathepsin S	2
24224654	10.1021/jm401528k	Cathepsin B	1
24224654	10.1021/jm401528k	Procathepsin L	1
24224654	10.1021/jm401528k	A20	1
24224654	10.1021/jm401528k	Cathepsin K	1

Data from ChEMBL 36 via Core Engine