Compound Detail

CHEMBL396535

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O=C(CN1CC=CC[C@H](NC(=O)c2nccc3ccccc23)C1=O)N[C@H]1CC(=O)OC1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL396535
Phase	Preclinical
Structure Type	MOL
InChI Key	CYSVWWKUFVYDKU-SOOSJGDTSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

438.4

MW (Da)

-0.13

ALogP

HBA

HBD

137.9

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.57

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Caspase-1 CHEMBL4801	IC50	7.57	7.57	27.0	1
THP-1 CHEMBL614245	IC50	6.23	6.23	586.0	1
Caspase-8 CHEMBL3776	IC50	5.53	5.53	2935.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Caspase-1	IC50	=	27.0	nM	7.57	Inhibition of ICE	17127070
THP-1	IC50	=	586.0	nM	6.23	Inhibition of IL1-beta production in THP1 cells	17127070
Caspase-8	IC50	=	2935.0	nM	5.53	Inhibition of caspase 8	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-8	1
17127070	10.1016/j.bmc.2006.11.011	THP-1	1
17127070	10.1016/j.bmc.2006.11.011	Caspase-3	1

Data from ChEMBL 36 via Core Engine