Compound Detail

CHEMBL180646

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CCCCCCN(C)CNCC(=O)[C@H](CC(=O)O)NC(=O)C(CC)n1cc(C(C)C)nc(NCc2nonc2C)c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL180646
Phase	Preclinical
Structure Type	MOL
InChI Key	QAFBFHNIUINEJN-AJZOCDQUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

590.7

MW (Da)

2.21

ALogP

HBA

HBD

184.6

PSA (Å²)

0.13

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Caspase-3 CHEMBL2334	IC50	7.89	7.89	13.0	1
Caspase-1 CHEMBL4801	IC50	7.2	7.2	63.0	1
Caspase-7 CHEMBL3468	IC50	7.19	7.19	65.0	1
Caspase-8 CHEMBL3776	IC50	5.04	5.04	9040.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Caspase-3	IC50	=	13.0	nM	7.89	Inhibitory concentration against recombinant human caspase-3 in neuronal precurs...	15686936
Caspase-1	IC50	=	63.0	nM	7.2	Inhibitory concentration against recombinant human caspase-1 in neuronal precurs...	15686936
Caspase-7	IC50	=	65.0	nM	7.19	Inhibitory concentration against recombinant human caspase-7 in neuronal precurs...	15686936
Caspase-8	IC50	=	9040.0	nM	5.04	Inhibitory concentration against recombinant human caspase-8 in neuronal precurs...	15686936

PubMed	DOI	Target Context	# Activities
15686936	10.1016/j.bmcl.2004.12.006	Caspase-1	1
15686936	10.1016/j.bmcl.2004.12.006	Caspase-3	1
15686936	10.1016/j.bmcl.2004.12.006	Caspase-7	1
15686936	10.1016/j.bmcl.2004.12.006	Caspase-8	1
15686936	10.1016/j.bmcl.2004.12.006	NT2	1

Data from ChEMBL 36 via Core Engine