Compound Detail

CHEMBL364739

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CS(=O)(=O)c1ccc(C#CC(=O)c2cccc(O)c2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL364739
Phase	Preclinical
Structure Type	MOL
InChI Key	SPIXUCBYSFERMW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

300.3

MW (Da)

2.03

ALogP

HBA

HBD

71.4

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-lipoxygenase CHEMBL3317	IC50	6.52	6.52	300.0	1
Seed linoleate 13S-lipoxygenase-1 CHEMBL4586	IC50	6.52	6.3733	300.0	3
Unchecked CHEMBL612545	IC50	6.52	6.52	300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Seed linoleate 13S-lipoxygenase-1	IC50	=	300.0	nM	6.52	In vitro inhibitory activity against 5-lipoxygenase obtained from potato	16143531
5-lipoxygenase	IC50	=	300.0	nM	6.52	Inhibitory activity against potato 5LOX	16509583
Unchecked	IC50	=	300.0	nM	6.52	Inhibition of potato tuber 5LOX by polarographic method	20045317
Seed linoleate 13S-lipoxygenase-1	IC50	=	500.0	nM	6.3	In vitro inhibitory activity against 15-lipoxygenase obtained from soybean	16143531
Seed linoleate 13S-lipoxygenase-1	IC50	=	500.0	nM	6.3	Inhibitory activity against soybean 15LOX	16509583

PubMed	DOI	Target Context	# Activities
16143531	10.1016/j.bmcl.2005.07.036	Seed linoleate 13S-lipoxygenase-1	2
16143531	10.1016/j.bmcl.2005.07.036	Prostaglandin G/H synthase 1	1
16143531	10.1016/j.bmcl.2005.07.036	Prostaglandin G/H synthase 2	1
16509583	10.1021/jm0510474	Prostaglandin G/H synthase 1	1
16509583	10.1021/jm0510474	Prostaglandin G/H synthase 2	1
16509583	10.1021/jm0510474	5-lipoxygenase	1
16509583	10.1021/jm0510474	Seed linoleate 13S-lipoxygenase-1	1
20045317	10.1016/j.bmcl.2009.12.047	Unchecked	1

Data from ChEMBL 36 via Core Engine