Compound Detail

CHEMBL100591

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CC(C)C(NC(=O)COc1cc2ccccc2cc1NS(=O)(=O)C(F)(F)F)C(=O)N[C@H]1CC(=O)OC1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL100591
Phase	Preclinical
Structure Type	MOL
InChI Key	DSVOWLRMMWVDKT-ULUNDTCASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

547.5

MW (Da)

1.37

ALogP

HBA

HBD

160.1

PSA (Å²)

0.34

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.85

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Caspase-8 CHEMBL3776	IC50	5.85	5.85	1420.0	1
Caspase-3 CHEMBL2334	IC50	5.72	5.72	1920.0	1
Caspase-1 CHEMBL4801	IC50	5.66	5.66	2180.0	1
Caspase-6 CHEMBL3308	IC50	5.52	5.52	3030.0	1
Caspase-7 CHEMBL3468	IC50	4.36	4.36	43660.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Caspase-8	IC50	=	1420.0	nM	5.85	Inhibition of Caspase-8 enzyme	12270186
Caspase-3	IC50	=	1920.0	nM	5.72	Inhibition of Caspase-3	12270186
Caspase-1	IC50	=	2180.0	nM	5.66	Inhibition of Caspase-1 enzyme	12270186
Caspase-6	IC50	=	3030.0	nM	5.52	Inhibition of Caspase-6	12270186
Caspase-7	IC50	=	43660.0	nM	4.36	Inhibition of Caspase-7 enzyme	12270186

PubMed	DOI	Target Context	# Activities
12270186	10.1016/s0960-894x(02)00630-3	Caspase-1	1
12270186	10.1016/s0960-894x(02)00630-3	Caspase-3	1
12270186	10.1016/s0960-894x(02)00630-3	Caspase-6	1
12270186	10.1016/s0960-894x(02)00630-3	Caspase-7	1
12270186	10.1016/s0960-894x(02)00630-3	Caspase-8	1

Data from ChEMBL 36 via Core Engine