Compound Detail

CHEMBL523131

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N#CC(C#N)=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCSCC3)cc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL523131
Phase	Preclinical
Structure Type	MOL
InChI Key	LKNKAHRGVFTHNV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

450.6

MW (Da)

2.77

ALogP

HBA

HBD

105.3

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Caspase-6 CHEMBL3308	IC50	6.82	6.82	151.0	1
Caspase-3 CHEMBL2334	IC50	5.84	5.84	1454.0	1
Caspase-7 CHEMBL3468	IC50	5.79	5.79	1625.0	1
Caspase-1 CHEMBL4801	IC50	5.34	5.34	4575.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Caspase-6	IC50	=	151.0	nM	6.82	Inhibition of human recombinant caspase 6 assessed as accumulation of fluorogeni...	19326941
Caspase-3	IC50	=	1454.0	nM	5.84	Inhibition of human recombinant caspase 3 assessed as accumulation of fluorogeni...	19326941
Caspase-7	IC50	=	1625.0	nM	5.79	Inhibition of human recombinant caspase 7 assessed as accumulation of fluorogeni...	19326941
Caspase-1	IC50	=	4575.0	nM	5.34	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
19326941	10.1021/jm900135r	Unchecked	1

Data from ChEMBL 36 via Core Engine