Compound Detail

CHEMBL4227295

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CC(C)C[C@H](NC(=O)c1ccc(-c2ccccc2)cc1)C(=O)NC1(C#N)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4227295
Phase	Preclinical
Structure Type	MOL
InChI Key	HKCJMGIUXGADPK-FQEVSTJZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

375.5

MW (Da)

3.67

ALogP

HBA

HBD

82.0

PSA (Å²)

0.77

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 8.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cathepsin K CHEMBL268	IC50	8.89	8.89	1.3	1
Falcipain 2 CHEMBL5800	IC50	7.57	7.57	27.0	1
Cathepsin S CHEMBL2954	IC50	7.07	7.07	85.0	1
Procathepsin L CHEMBL3837	IC50	6.31	6.31	492.0	1
Cathepsin B CHEMBL4072	IC50	5.76	5.76	1721.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cathepsin K	IC50	=	1.3	nM	8.89	Inhibition of human cathepsin K	29615344
Falcipain 2	IC50	=	27.0	nM	7.57	Inhibition of Plasmodium falciparum falcipain-2	29615344
Cathepsin S	IC50	=	85.0	nM	7.07	Inhibition of human cathepsin S	29615344
Procathepsin L	IC50	=	492.0	nM	6.31	Inhibition of human cathepsin L	29615344
Cathepsin B	IC50	=	1721.0	nM	5.76	Inhibition of human cathepsin B	29615344

PubMed	DOI	Target Context	# Activities
29615344	10.1016/j.bmcl.2018.03.069	Cathepsin S	1
29615344	10.1016/j.bmcl.2018.03.069	Procathepsin L	1
29615344	10.1016/j.bmcl.2018.03.069	Cathepsin K	1
29615344	10.1016/j.bmcl.2018.03.069	Cathepsin B	1
29615344	10.1016/j.bmcl.2018.03.069	Falcipain 2	1

Data from ChEMBL 36 via Core Engine