Compound Detail

CHEMBL521972

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N#CC(C#N)=C1C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccc(S(=O)(=O)N3CCOCC3)cc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL521972
Phase	Preclinical
Structure Type	MOL
InChI Key	NBSRPTXQPPSWRJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

503.4

MW (Da)

3.36

ALogP

HBA

HBD

114.5

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.23

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Caspase-6 CHEMBL3308	IC50	6.23	6.23	591.7	1
Caspase-3 CHEMBL2334	IC50	5.81	5.81	1550.0	1
Caspase-1 CHEMBL4801	IC50	5.27	5.27	5350.0	1
Caspase-7 CHEMBL3468	IC50	5.1	5.1	7900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Caspase-6	IC50	=	591.7	nM	6.23	Inhibition of human recombinant caspase 6 assessed as accumulation of fluorogeni...	19326941
Caspase-3	IC50	=	1550.0	nM	5.81	Inhibition of human recombinant caspase 3 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
Caspase-7	IC50	=	7900.0	nM	5.1	Inhibition of human recombinant caspase 7 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-1	1
19326941	10.1021/jm900135r	Caspase-7	1
19326941	10.1021/jm900135r	Caspase-8	1

Data from ChEMBL 36 via Core Engine