Compound Detail

CHEMBL352554

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CCOc1ccc(OCC(=O)OC)cc1CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1c(F)cccc1Cl)C(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL352554
Phase	Preclinical
Structure Type	MOL
InChI Key	NQQYDLPVVQFZEU-IADCTJSHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

655.1

MW (Da)

3.57

ALogP

HBA

HBD

157.3

PSA (Å²)

0.20

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.28

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Caspase-3 CHEMBL2334	IC50	7.28	7.28	53.0	1
NT2 CHEMBL614205	IC50	6.16	6.16	700.0	1
Caspase-7 CHEMBL3468	IC50	5.77	5.77	1700.0	1
Caspase-1 CHEMBL4801	IC50	5.19	5.19	6500.0	1
Caspase-8 CHEMBL3776	IC50	5.03	5.03	9300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Caspase-3	IC50	=	53.0	nM	7.28	Inhibitory activity against caspase-3	14741294
NT2	IC50	=	700.0	nM	6.16	Inhibitory activity against NT2 cells	14741294
Caspase-7	IC50	=	1700.0	nM	5.77	Inhibitory activity against caspase-7	14741294
Caspase-1	IC50	=	6500.0	nM	5.19	Inhibitory activity against caspase-1	14741294
Caspase-8	IC50	=	9300.0	nM	5.03	Inhibitory activity against caspase-8	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