Compound Detail

CHEMBL476022

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O=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCC3)cc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL476022
Phase	Preclinical
Structure Type	MOL
InChI Key	HPLZVLGCPPHPFD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

356.4

MW (Da)

1.81

ALogP

HBA

HBD

74.8

PSA (Å²)

0.78

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.94

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Caspase-3 CHEMBL2334	IC50	6.94	6.94	114.0	2
Caspase-7 CHEMBL3468	IC50	6.88	6.88	132.0	1
Caspase-6 CHEMBL3308	IC50	5.01	5.01	9833.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Caspase-3	IC50	=	114.0	nM	6.94	Inhibition of human recombinant caspase 3 assessed as accumulation of fluorogeni...	19326941
Caspase-3	IC50	=	114.82	nM	6.94	Inhibition of caspase3	22503362
Caspase-7	IC50	=	132.0	nM	6.88	Inhibition of human recombinant caspase 7 assessed as accumulation of fluorogeni...	19326941
Caspase-6	IC50	=	9833.0	nM	5.01	Inhibition of human recombinant caspase 6 assessed as accumulation of fluorogeni...	19326941

PubMed	DOI	Target Context	# Activities
19326941	10.1021/jm900135r	Caspase-3	1
19326941	10.1021/jm900135r	Caspase-7	1
19326941	10.1021/jm900135r	Caspase-6	1
19326941	10.1021/jm900135r	Caspase-1	1
19326941	10.1021/jm900135r	Caspase-8	1
22503362	10.1016/j.bmc.2012.03.041	Caspase-3	1

Data from ChEMBL 36 via Core Engine