Compound Detail

CHEMBL411759

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O=C(CN1CC(CNS(=O)(=O)c2ccccc2)=CC[C@H](NC(=O)c2ccc3ccccc3c2)C1=O)N[C@H]1CC(=O)OC1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL411759
Phase	Preclinical
Structure Type	MOL
InChI Key	UIYYZKYDLKUXII-IGSIKQDTSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

606.7

MW (Da)

0.83

ALogP

HBA

HBD

171.2

PSA (Å²)

0.20

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Caspase-1 CHEMBL4801	IC50	8.52	8.52	3.0	1
Caspase-8 CHEMBL3776	IC50	6.96	6.96	109.0	1
THP-1 CHEMBL614245	IC50	6.49	6.49	326.0	1
Caspase-3 CHEMBL2334	IC50	5.17	5.17	6810.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Caspase-1	IC50	=	3.0	nM	8.52	Inhibition of ICE	17127070
Caspase-8	IC50	=	109.0	nM	6.96	Inhibition of caspase 8	17127070
THP-1	IC50	=	326.0	nM	6.49	Inhibition of IL1-beta production in THP1 cells	17127070
Caspase-3	IC50	=	6810.0	nM	5.17	Inhibition of caspase 3	17127070

PubMed	DOI	Target Context	# Activities
17127070	10.1016/j.bmc.2006.11.011	Caspase-1	1
17127070	10.1016/j.bmc.2006.11.011	Caspase-3	1
17127070	10.1016/j.bmc.2006.11.011	Caspase-8	1
17127070	10.1016/j.bmc.2006.11.011	THP-1	1

Data from ChEMBL 36 via Core Engine