Compound Detail

CHEMBL168816

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CC(C)[C@H](NC(=O)c1cc2cc(F)ccc2[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL168816
Phase	Preclinical
Structure Type	MOL
InChI Key	XESSXNSMLGKGGE-RDPSFJRHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

513.6

MW (Da)

3.52

ALogP

HBA

HBD

128.4

PSA (Å²)

0.29

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.08

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Caspase-3 CHEMBL2334	IC50	7.08	7.08	83.0	1
Caspase-7 CHEMBL3468	IC50	5.85	5.85	1400.0	1
Caspase-1 CHEMBL4801	IC50	5.58	5.58	2600.0	1
Caspase-8 CHEMBL3776	IC50	5.48	5.48	3300.0	1
NT2 CHEMBL614205	IC50	4.26	4.26	55000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Caspase-3	IC50	=	83.0	nM	7.08	Inhibitory activity against caspase-3	14741294
Caspase-7	IC50	=	1400.0	nM	5.85	Inhibitory activity against caspase-7	14741294
Caspase-1	IC50	=	2600.0	nM	5.58	Inhibitory activity against caspase-1	14741294
Caspase-8	IC50	=	3300.0	nM	5.48	Inhibitory activity against caspase-8	14741294
NT2	IC50	=	55000.0	nM	4.26	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