Compound Detail

CHEMBL476023

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

COc1ccc(CN2C(=O)C(=C(C#N)C#N)c3cc(S(=O)(=O)N4CCC4)ccc32)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL476023
Phase	Preclinical
Structure Type	MOL
InChI Key	FBRPJIVSTMGXJF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

434.5

MW (Da)

2.44

ALogP

HBA

HBD

114.5

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.71

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Caspase-6 CHEMBL3308	IC50	6.71	6.71	197.0	1
Caspase-7 CHEMBL3468	IC50	6.33	6.33	471.0	1
Caspase-3 CHEMBL2334	IC50	6.14	6.14	718.0	1
Caspase-1 CHEMBL4801	IC50	5.38	5.38	4183.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Caspase-6	IC50	=	197.0	nM	6.71	Inhibition of human recombinant caspase 6 assessed as accumulation of fluorogeni...	19326941
Caspase-7	IC50	=	471.0	nM	6.33	Inhibition of human recombinant caspase 7 assessed as accumulation of fluorogeni...	19326941
Caspase-3	IC50	=	718.0	nM	6.14	Inhibition of human recombinant caspase 3 assessed as accumulation of fluorogeni...	19326941
Caspase-1	IC50	=	4183.0	nM	5.38	Inhibition of human recombinant caspase 1 assessed as accumulation of fluorogeni...	19326941

PubMed	DOI	Target Context	# Activities
19326941	10.1021/jm900135r	Caspase-6	1
19326941	10.1021/jm900135r	Caspase-7	1
19326941	10.1021/jm900135r	Caspase-3	1
19326941	10.1021/jm900135r	Caspase-1	1
19326941	10.1021/jm900135r	Caspase-8	1

Data from ChEMBL 36 via Core Engine