Compound Detail

CHEMBL166992

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CC(C)[C@H](NC(=O)c1cc(Br)cc(Br)c1)C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL166992
Phase	Preclinical
Structure Type	MOL
InChI Key	IBUIGAOZEYCWCZ-UGKGYDQZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

614.4

MW (Da)

4.43

ALogP

HBA

HBD

112.6

PSA (Å²)

0.33

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.85

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Caspase-3 CHEMBL2334	IC50	6.85	6.85	140.0	1
Caspase-1 CHEMBL4801	IC50	6.07	6.07	860.0	1
Caspase-7 CHEMBL3468	IC50	5.82	5.82	1500.0	1
Caspase-8 CHEMBL3776	IC50	5.06	5.06	8700.0	1
NT2 CHEMBL614205	IC50	4.2	4.2	63000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Caspase-3	IC50	=	140.0	nM	6.85	Inhibitory activity against caspase-3	14741294
Caspase-1	IC50	=	860.0	nM	6.07	Inhibitory activity against caspase-1	14741294
Caspase-7	IC50	=	1500.0	nM	5.82	Inhibitory activity against caspase-7	14741294
Caspase-8	IC50	=	8700.0	nM	5.06	Inhibitory activity against caspase-8	14741294
NT2	IC50	=	63000.0	nM	4.2	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