Compound Detail

CHEMBL411178

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COc1cccc(C(=O)NCC2=CC[C@H](NC(=O)c3ccc4ccccc4c3)C(=O)N(CC(=O)N[C@H]3CC(=O)OC3O)C2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL411178
Phase	Preclinical
Structure Type	MOL
InChI Key	VURUGTWAAZWTEC-URFMBUMFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

600.6

MW (Da)

1.29

ALogP

HBA

HBD

163.4

PSA (Å²)

0.21

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 9.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Caspase-1 CHEMBL4801	IC50	9.0	9.0	1.0	1
THP-1 CHEMBL614245	IC50	6.61	6.61	243.0	1
Caspase-8 CHEMBL3776	IC50	6.35	6.35	448.0	1
Caspase-3 CHEMBL2334	IC50	5.97	5.97	1079.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Caspase-1	IC50	=	1.0	nM	9.0	Inhibition of ICE	17127070
THP-1	IC50	=	243.0	nM	6.61	Inhibition of IL1-beta production in THP1 cells	17127070
Caspase-8	IC50	=	448.0	nM	6.35	Inhibition of caspase 8	17127070
Caspase-3	IC50	=	1079.0	nM	5.97	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