Compound Detail

CHEMBL178116

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CC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1cccc(NC(=O)[C@H](CC(=O)O)NC(C)=O)c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL178116
Phase	Preclinical
Structure Type	MOL
InChI Key	XWTJWAAMOCNKHH-ACRUOGEOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

588.6

MW (Da)

1.18

ALogP

HBA

HBD

201.0

PSA (Å²)

0.19

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 9.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Caspase-3 CHEMBL2334	IC50	9.52	9.52	0.3	1
NT2 CHEMBL614205	IC50	8.28	8.28	5.2	1
Caspase-7 CHEMBL3468	IC50	8.0	8.0	10.0	1
Caspase-1 CHEMBL4801	IC50	7.22	7.22	60.0	1
Caspase-8 CHEMBL3776	IC50	6.66	6.66	220.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Caspase-3	IC50	=	0.3	nM	9.52	Inhibitory concentration against recombinant human caspase-3 in neuronal precurs...	15686936
NT2	IC50	=	5.2	nM	8.28	Inhibitory concentration against camptothecin induced apoptosis in neuronal prec...	15686936
Caspase-7	IC50	=	10.0	nM	8.0	Inhibitory concentration against recombinant human caspase-7 in neuronal precurs...	15686936
Caspase-1	IC50	=	60.0	nM	7.22	Inhibitory concentration against recombinant human caspase-1 in neuronal precurs...	15686936
Caspase-8	IC50	=	220.0	nM	6.66	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