Compound Detail

CHEMBL490851

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N#CC(C#N)=C1C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccc(S(=O)(=O)N3CCSCC3)cc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL490851
Phase	Preclinical
Structure Type	MOL
InChI Key	GZBVFIQIGWWVQS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

519.4

MW (Da)

4.08

ALogP

HBA

HBD

105.3

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.64

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Caspase-6 CHEMBL3308	IC50	6.64	6.64	230.0	1
Caspase-3 CHEMBL2334	IC50	5.7	5.7	1993.0	1
Caspase-7 CHEMBL3468	IC50	5.29	5.29	5100.0	1
Caspase-1 CHEMBL4801	IC50	5.27	5.27	5350.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Caspase-6	IC50	=	230.0	nM	6.64	Inhibition of human recombinant caspase 6 assessed as accumulation of fluorogeni...	19326941
Caspase-3	IC50	=	1993.0	nM	5.7	Inhibition of human recombinant caspase 3 assessed as accumulation of fluorogeni...	19326941
Caspase-7	IC50	=	5100.0	nM	5.29	Inhibition of human recombinant caspase 7 assessed as accumulation of fluorogeni...	19326941
Caspase-1	IC50	=	5350.0	nM	5.27	Inhibition of human recombinant caspase 1 assessed as accumulation of fluorogeni...	19326941

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

Data from ChEMBL 36 via Core Engine