Compound Detail

CHEMBL180131

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL180131
Phase	Preclinical
Structure Type	MOL
InChI Key	NFIKFLKFPBETBR-YJBOKZPZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

438.6

MW (Da)

1.36

ALogP

HBA

HBD

132.8

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.33

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Caspase-3 CHEMBL2334	IC50	6.33	6.33	467.0	1
Caspase-7 CHEMBL3468	IC50	4.96	4.96	10860.0	1
Caspase-8 CHEMBL3776	IC50	4.86	4.86	13800.0	1
Caspase-1 CHEMBL4801	IC50	4.74	4.74	18400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Caspase-3	IC50	=	467.0	nM	6.33	Inhibitory activity against recombinant human Caspase-3	16023344
Caspase-7	IC50	=	10860.0	nM	4.96	Inhibitory activity against recombinant human Caspase-7	16023344
Caspase-8	IC50	=	13800.0	nM	4.86	Inhibitory activity against recombinant human Caspase-8	16023344
Caspase-1	IC50	=	18400.0	nM	4.74	Inhibitory activity against recombinant human Caspase-1	16023344

PubMed	DOI	Target Context	# Activities
16023344	10.1016/j.bmcl.2005.05.116	Caspase-1	1
16023344	10.1016/j.bmcl.2005.05.116	Caspase-3	1
16023344	10.1016/j.bmcl.2005.05.116	Caspase-7	1
16023344	10.1016/j.bmcl.2005.05.116	Caspase-8	1

Data from ChEMBL 36 via Core Engine