Compound Detail

CHEMBL168065

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CCOc1ccc(OCC(=O)OC(C)C)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	CHEMBL168065
Phase	Preclinical
Structure Type	MOL
InChI Key	ONTIHFQUOFXRIF-FKAPRUDGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

683.2

MW (Da)

4.35

ALogP

HBA

HBD

157.3

PSA (Å²)

0.18

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.03

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Caspase-3 CHEMBL2334	IC50	7.03	7.03	94.0	1
NT2 CHEMBL614205	IC50	6.52	6.52	300.0	1
Caspase-7 CHEMBL3468	IC50	5.64	5.64	2300.0	1
Caspase-1 CHEMBL4801	IC50	5.38	5.38	4200.0	1
Caspase-8 CHEMBL3776	IC50	5.2	5.2	6300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Caspase-3	IC50	=	94.0	nM	7.03	Inhibitory activity against caspase-3	14741294
NT2	IC50	=	300.0	nM	6.52	Inhibitory activity against NT2 cells	14741294
Caspase-7	IC50	=	2300.0	nM	5.64	Inhibitory activity against caspase-7	14741294
Caspase-1	IC50	=	4200.0	nM	5.38	Inhibitory activity against caspase-1	14741294
Caspase-8	IC50	=	6300.0	nM	5.2	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