Compound Detail

CHEMBL80605

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CCN(CC)Cc1ccc(/C=C/c2ccccc2C(=O)NC(Cc2ccccc2)C(N)=O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL80605
Phase	Preclinical
Structure Type	MOL
InChI Key	UABYWVBODUFLHL-VHEBQXMUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

455.6

MW (Da)

4.53

ALogP

HBA

HBD

75.4

PSA (Å²)

0.42

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 2 meas. best 7.57

IC50 1 meas. best 6.16

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Calpain-1 catalytic subunit CHEMBL3891	Ki	7.57	7.57	27.0	1
Cathepsin B CHEMBL4072	Ki	7.21	7.21	62.0	1
Calpain-1 catalytic subunit CHEMBL3891	IC50	6.16	6.16	700.0	1

Parameter	Value	Units	Species
CL	28.33	mL.min-1.kg-1	-
CL	31.67	mL.min-1.kg-1	-
F	89.0	%	-
T1/2	1.4	hr	-
T1/2	3.3	hr	-
Tmax	2.0	hr	-
Vd	3.6	L.kg-1	-

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Calpain-1 catalytic subunit	Ki	=	27.0	nM	7.57	Inhibitory activity against human Calpain 1 isolated from erythrocytes	12773044
Cathepsin B	Ki	=	62.0	nM	7.21	Inhibition of cathepsin B	12773044
Calpain-1 catalytic subunit	IC50	=	700.0	nM	6.16	Inhibition of degradation of tyrosine kinase pp60src by Calpain 1 in human plate...	12773044

PubMed	DOI	Target Context	# Activities
12773044	10.1021/jm0210717	ADMET	7
12773044	10.1021/jm0210717	Calpain-1 catalytic subunit	2
12773044	10.1021/jm0210717	Cathepsin B	1
12773044	10.1021/jm0210717	No relevant target	1
12773044	10.1021/jm0210717	Papain	1
12773044	10.1021/jm0210717	Caspase-3	1

Data from ChEMBL 36 via Core Engine