Compound Detail

CHEMBL443565

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CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CCCc1ccccc1)C(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL443565
Phase	Preclinical
Structure Type	BOTH
InChI Key	NHHJXCJHJPGPEF-JYEBCORGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

620.7

MW (Da)

0.01

ALogP

HBA

HBD

245.4

PSA (Å²)

0.10

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 9.11

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Caspase-3 CHEMBL2334	IC50	9.11	9.105	0.8	2
Caspase-7 CHEMBL3468	IC50	8.1	8.1	8.0	1
Caspase-8 CHEMBL3776	IC50	7.8	7.8	16.0	1
NT2 CHEMBL614205	IC50	7.52	7.52	30.0	1
Caspase-1 CHEMBL4801	IC50	6.51	6.51	310.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Caspase-3	IC50	=	0.771	nM	9.11	Inhibitory concentration of compound against caspase-3	15115390
Caspase-3	IC50	=	0.8	nM	9.1	Inhibitory concentration against recombinant human caspase-3 in neuronal precurs...	15686936
Caspase-7	IC50	=	8.0	nM	8.1	Inhibitory concentration against recombinant human caspase-7 in neuronal precurs...	15686936
Caspase-8	IC50	=	16.0	nM	7.8	Inhibitory concentration against recombinant human caspase-8 in neuronal precurs...	15686936
NT2	IC50	=	30.0	nM	7.52	Inhibitory concentration against camptothecin induced apoptosis in neuronal prec...	15686936
Caspase-1	IC50	=	310.0	nM	6.51	Inhibitory concentration against recombinant human caspase-1 in neuronal precurs...	15686936

PubMed	DOI	Target Context	# Activities
15115390	10.1021/jm0305523	Caspase-3	1
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