Compound Detail

CHEMBL492175

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CC(=O)c1c(Nc2ccc(Cl)cc2)[nH]c2c(Cl)cc([N+](=O)[O-])cc2c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL492175
Phase	Preclinical
Structure Type	MOL
InChI Key	DVJGXMUWYFGXAS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

392.2

MW (Da)

4.69

ALogP

HBA

HBD

105.1

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 9.36

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Procathepsin L CHEMBL3837	IC50	9.36	9.36	0.4	1
Cathepsin B CHEMBL4072	IC50	7.85	7.85	14.2	1
Pro-cathepsin H CHEMBL2225	IC50	6.84	6.84	145.0	1
Calpain-1 catalytic subunit CHEMBL3891	IC50	5.34	5.215	4560.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Procathepsin L	IC50	=	0.437	nM	9.36	Inhibition of human liver cathepsin L after 30 mins by fluorometric end-point as...	19419206
Cathepsin B	IC50	=	14.2	nM	7.85	Inhibition of human liver cathepsin B after 30 mins by fluorometric end-point as...	19419206
Pro-cathepsin H	IC50	=	145.0	nM	6.84	Inhibition of human liver cathepsin H after 30 mins by fluorometric end-point as...	19419206
Calpain-1 catalytic subunit	IC50	=	4560.0	nM	5.34	Inhibition of human erythrocytes mu-calpain after 30 mins by fluorometric assay ...	19419206
Calpain-1 catalytic subunit	IC50	=	8080.0	nM	5.09	Inhibition of human erythrocytes mu-calpain by fluorometric assay using pep2 as ...	19419206

PubMed	DOI	Target Context	# Activities
19419206	10.1021/jm8014734	Calpain-1 catalytic subunit	2
19419206	10.1021/jm8014734	Cathepsin B	1
19419206	10.1021/jm8014734	Procathepsin L	1
19419206	10.1021/jm8014734	Pro-cathepsin H	1
19419206	10.1021/jm8014734	Cathepsin D	1

Data from ChEMBL 36 via Core Engine