Compound Detail

CHEMBL1762366

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O=C1C(=O)N(Cc2cn(CCF)nn2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3ccc(F)cc3F)cc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1762366
Phase	Preclinical
Structure Type	MOL
InChI Key	IPBPQSZVGDLNHE-INIZCTEOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

535.5

MW (Da)

2.10

ALogP

HBA

HBD

114.7

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.87

EC50 1 meas. best 5.97

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Caspase-3 CHEMBL2334	IC50	7.87	7.87	13.4	1
Caspase-7 CHEMBL3468	IC50	7.82	7.82	15.3	1
Caspase-3 CHEMBL2334	EC50	5.97	5.97	1060.0	1
Caspase-6 CHEMBL3308	IC50	5.33	5.33	4700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Caspase-3	IC50	=	13.4	nM	7.87	Inhibition of human caspase 3 by fluorometric assay	21441025
Caspase-7	IC50	=	15.3	nM	7.82	Inhibition of caspase 7 by fluorometric assay	21441025
Caspase-3	EC50	=	1060.0	nM	5.97	Inhibition of staurosporine induced activation of caspase 3 activation in human ...	21441025
Caspase-6	IC50	=	4700.0	nM	5.33	Inhibition of caspase 6 by fluorometric assay	21441025

PubMed	DOI	Target Context	# Activities
21441025	10.1016/j.bmcl.2011.03.015	Caspase-3	2
21441025	10.1016/j.bmcl.2011.03.015	Caspase-1	1
21441025	10.1016/j.bmcl.2011.03.015	Caspase-6	1
21441025	10.1016/j.bmcl.2011.03.015	Caspase-7	1
21441025	10.1016/j.bmcl.2011.03.015	Caspase-8	1

Data from ChEMBL 36 via Core Engine