Compound Detail

CHEMBL376760

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N#CC(C#N)=C1C(=O)Nc2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL376760
Phase	Preclinical
Structure Type	MOL
InChI Key	QPUCXRHTRZYTHM-INIZCTEOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

434.5

MW (Da)

2.67

ALogP

HBA

HBD

123.3

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.57

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Caspase-3 CHEMBL2334	IC50	6.57	6.57	272.0	1
Caspase-6 CHEMBL3308	IC50	6.39	6.39	407.0	1
Caspase-7 CHEMBL3468	IC50	5.8	5.8	1585.0	1
Caspase-1 CHEMBL4801	IC50	5.74	5.74	1830.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Caspase-3	IC50	=	272.0	nM	6.57	Inhibition of human recombinant caspase 3	17585855
Caspase-6	IC50	=	407.0	nM	6.39	Inhibition of human recombinant caspase 6	17585855
Caspase-7	IC50	=	1585.0	nM	5.8	Inhibition of human recombinant caspase 7	17585855
Caspase-1	IC50	=	1830.0	nM	5.74	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

Data from ChEMBL 36 via Core Engine