Compound Detail

CHEMBL180273

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CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1ccnc(NCc2cncs2)c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL180273
Phase	Preclinical
Structure Type	MOL
InChI Key	MBPKVWLXSMFUMN-OYKVQYDMSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

529.6

MW (Da)

2.73

ALogP

HBA

HBD

143.3

PSA (Å²)

0.29

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 8.47

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NT2 CHEMBL614205	IC50	8.47	8.47	3.4	1
Caspase-3 CHEMBL2334	IC50	7.92	7.92	12.0	1
Caspase-1 CHEMBL4801	IC50	6.72	6.72	190.0	1
Caspase-7 CHEMBL3468	IC50	6.31	6.31	490.0	1
Caspase-8 CHEMBL3776	IC50	5.18	5.18	6590.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NT2	IC50	=	3.42	nM	8.47	Inhibitory concentration against camptothecin induced apoptosis in neuronal prec...	15686936
Caspase-3	IC50	=	12.0	nM	7.92	Inhibitory concentration against recombinant human caspase-3 in neuronal precurs...	15686936
Caspase-1	IC50	=	190.0	nM	6.72	Inhibitory concentration against recombinant human caspase-1 in neuronal precurs...	15686936
Caspase-7	IC50	=	490.0	nM	6.31	Inhibitory concentration against recombinant human caspase-7 in neuronal precurs...	15686936
Caspase-8	IC50	=	6590.0	nM	5.18	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