Compound Detail

CHEMBL354612

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COc1ccc(OC)c(CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCC(C)C)C(C)C)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL354612
Phase	Preclinical
Structure Type	MOL
InChI Key	YGXQPSGGFNXMEK-MBSDFSHPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

496.6

MW (Da)

2.30

ALogP

HBA

HBD

131.0

PSA (Å²)

0.34

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Caspase-3 CHEMBL2334	IC50	6.89	6.89	130.0	1
Caspase-7 CHEMBL3468	IC50	5.75	5.75	1800.0	1
Caspase-1 CHEMBL4801	IC50	5.58	5.58	2600.0	1
Caspase-8 CHEMBL3776	IC50	5.11	5.11	7800.0	1
NT2 CHEMBL614205	IC50	4.5	4.5	32000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Caspase-3	IC50	=	130.0	nM	6.89	Inhibitory activity against caspase-3	14741294
Caspase-7	IC50	=	1800.0	nM	5.75	Inhibitory activity against caspase-7	14741294
Caspase-1	IC50	=	2600.0	nM	5.58	Inhibitory activity against caspase-1	14741294
Caspase-8	IC50	=	7800.0	nM	5.11	Inhibitory activity against caspase-8	14741294
NT2	IC50	=	32000.0	nM	4.5	Inhibitory activity against NT2 cells	14741294

PubMed	DOI	Target Context	# Activities
14741294	10.1016/j.bmcl.2003.10.064	Caspase-1	1
14741294	10.1016/j.bmcl.2003.10.064	Caspase-3	1
14741294	10.1016/j.bmcl.2003.10.064	Caspase-7	1
14741294	10.1016/j.bmcl.2003.10.064	Caspase-8	1
14741294	10.1016/j.bmcl.2003.10.064	NT2	1

Data from ChEMBL 36 via Core Engine