Compound Detail

CHEMBL188563

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CCCC[C@H](NC(=O)O[C@H](Cc1nnc(-c2ccccc2)o1)C(C)(C)CC)C(=O)C(=O)N[C@H](C)c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL188563
Phase	Preclinical
Structure Type	MOL
InChI Key	KRBLLEUQYHGADE-IEZKXTBUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

548.7

MW (Da)

5.82

ALogP

HBA

HBD

123.4

PSA (Å²)

0.24

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.14

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cathepsin S CHEMBL2954	IC50	6.14	6.14	720.0	1
Cathepsin K CHEMBL268	IC50	5.82	5.82	1500.0	1
Cathepsin L2 CHEMBL3272	IC50	5.55	5.55	2800.0	1
Procathepsin L CHEMBL3837	IC50	4.77	4.77	17000.0	1
Cathepsin B CHEMBL4072	IC50	4.25	4.25	56000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cathepsin S	IC50	=	720.0	nM	6.14	Inhibition of 10 lM Cbz-Val-Val-Arg-AMC binding to human cathepsin S in fluoresc...	15982880
Cathepsin K	IC50	=	1500.0	nM	5.82	Inhibition of 10 lM Cbz-Phe-Arg-AMC binding to human cathepsin K in fluorescence...	15982880
Cathepsin L2	IC50	=	2800.0	nM	5.55	Inhibition of 2 lM Cbz-Phe-Arg-AMC binding to human cathepsin V activity in fluo...	15982880
Procathepsin L	IC50	=	17000.0	nM	4.77	Inhibition of 5 lM Cbz-Phe-Arg-AMC bindign to human cathepsin L activity in fluo...	15982880
Cathepsin B	IC50	=	56000.0	nM	4.25	Inhibition of 10 lM Cbz-Phe-Arg-AMC binding to human cathepsin B activity in flu...	15982880

PubMed	DOI	Target Context	# Activities
15982880	10.1016/j.bmcl.2005.05.062	Cathepsin K	1
15982880	10.1016/j.bmcl.2005.05.062	Cathepsin B	1
15982880	10.1016/j.bmcl.2005.05.062	Procathepsin L	1
15982880	10.1016/j.bmcl.2005.05.062	Cathepsin S	1
15982880	10.1016/j.bmcl.2005.05.062	Cathepsin L2	1

Data from ChEMBL 36 via Core Engine