Compound Detail

CHEMBL226779

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N#CC(C#N)=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL226779
Phase	Preclinical
Structure Type	MOL
InChI Key	CNRQFHSEEJMLKI-QHCPKHFHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

524.6

MW (Da)

4.27

ALogP

HBA

HBD

114.5

PSA (Å²)

0.34

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 7.56

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Caspase-3 CHEMBL2334	IC50	7.56	7.56	27.8	2
Caspase-7 CHEMBL3468	IC50	7.29	7.29	51.7	1
Caspase-6 CHEMBL3308	IC50	6.04	6.04	918.0	2
Caspase-1 CHEMBL4801	IC50	5.21	5.21	6220.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Caspase-3	IC50	=	27.8	nM	7.56	Inhibition of human recombinant caspase 3	17585855
Caspase-3	IC50	=	27.8	nM	7.56	Inhibition of human recombinant caspase 3 assessed as accumulation of fluorogeni...	19326941
Caspase-7	IC50	=	51.7	nM	7.29	Inhibition of human recombinant caspase 7	17585855
Caspase-6	IC50	=	918.0	nM	6.04	Inhibition of human recombinant caspase 6	17585855
Caspase-6	IC50	=	918.0	nM	6.04	Inhibition of human recombinant caspase 6 assessed as accumulation of fluorogeni...	19326941
Caspase-1	IC50	=	6220.0	nM	5.21	Inhibition of human recombinant caspase 1	17585855

PubMed	DOI	Target Context	# Activities
17585855	10.1021/jm070506t	Caspase-1	1
17585855	10.1021/jm070506t	Caspase-3	1
17585855	10.1021/jm070506t	Caspase-6	1
17585855	10.1021/jm070506t	Caspase-7	1
17585855	10.1021/jm070506t	Caspase-8	1
17585855	10.1021/jm070506t	No relevant target	1
19326941	10.1021/jm900135r	Caspase-3	1
19326941	10.1021/jm900135r	Caspase-6	1

Data from ChEMBL 36 via Core Engine