Compound Detail

CHEMBL1762352

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O=C1C(=O)N(Cc2ccc(OCCOCCOCCF)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1762352
Phase	Preclinical
Structure Type	MOL
InChI Key	XBDITFWCQVJBBF-VWLOTQADSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

626.7

MW (Da)

4.03

ALogP

HBA

HBD

111.7

PSA (Å²)

0.17

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.86

EC50 1 meas. best 5.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Caspase-3 CHEMBL2334	IC50	7.86	7.86	13.7	1
Caspase-7 CHEMBL3468	IC50	7.75	7.75	17.6	1
Caspase-3 CHEMBL2334	EC50	5.89	5.89	1300.0	1
Caspase-6 CHEMBL3308	IC50	5.12	5.12	7666.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Caspase-3	IC50	=	13.7	nM	7.86	Inhibition of human caspase 3 by fluorometric assay	21441025
Caspase-7	IC50	=	17.6	nM	7.75	Inhibition of caspase 7 by fluorometric assay	21441025
Caspase-3	EC50	=	1300.0	nM	5.89	Inhibition of staurosporine induced activation of caspase 3 activation in human ...	21441025
Caspase-6	IC50	=	7666.0	nM	5.12	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