Compound Detail

CHEMBL492060

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N#CC(C#N)=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCOCC3)cc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL492060
Phase	Preclinical
Structure Type	MOL
InChI Key	SVXIMJZTXHKICO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

434.5

MW (Da)

2.06

ALogP

HBA

HBD

114.5

PSA (Å²)

0.54

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.37

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Caspase-6 CHEMBL3308	IC50	6.37	6.37	425.0	1
Caspase-1 CHEMBL4801	IC50	5.41	5.41	3875.0	1
Caspase-7 CHEMBL3468	IC50	5.35	5.35	4467.0	1
Caspase-3 CHEMBL2334	IC50	5.33	5.33	4700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Caspase-6	IC50	=	425.0	nM	6.37	Inhibition of human recombinant caspase 6 assessed as accumulation of fluorogeni...	19326941
Caspase-1	IC50	=	3875.0	nM	5.41	Inhibition of human recombinant caspase 1 assessed as accumulation of fluorogeni...	19326941
Caspase-7	IC50	=	4467.0	nM	5.35	Inhibition of human recombinant caspase 7 assessed as accumulation of fluorogeni...	19326941
Caspase-3	IC50	=	4700.0	nM	5.33	Inhibition of human recombinant caspase 3 assessed as accumulation of fluorogeni...	19326941

PubMed	DOI	Target Context	# Activities
19326941	10.1021/jm900135r	Caspase-6	1
19326941	10.1021/jm900135r	Caspase-1	1
19326941	10.1021/jm900135r	Caspase-7	1
19326941	10.1021/jm900135r	Caspase-3	1
19326941	10.1021/jm900135r	Caspase-8	1

Data from ChEMBL 36 via Core Engine