Compound Detail

CHEMBL3289927

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CCOC(OCC)c1ccc(/C=C2\CN(C)C/C(=C\c3ccc(C(OCC)OCC)cc3)C2=O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3289927
Phase	Preclinical
Structure Type	MOL
InChI Key	SYSVLGHQDUURRS-BFNWXZRRSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

493.6

MW (Da)

5.81

ALogP

HBA

HBD

57.2

PSA (Å²)

0.27

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 7.38

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Acetylcholinesterase CHEMBL220	IC50	7.38	7.38	42.0	1
Prostaglandin G/H synthase 1 CHEMBL2949	IC50	6.43	6.43	370.0	1
Unchecked CHEMBL612545	IC50	5.38	5.38	4210.0	1
Radical scavenging activity CHEMBL613712	IC50	4.69	4.69	20400.0	1
Prostaglandin G/H synthase 2 CHEMBL230	IC50	4.42	4.42	38210.0	1
Lipoxygenase CHEMBL1641359	IC50	4.18	4.18	65610.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Acetylcholinesterase	IC50	=	42.0	nM	7.38	Inhibition of AChE (unknown origin) after 5 mins by Ellman's method	24980117
Prostaglandin G/H synthase 1	IC50	=	370.0	nM	6.43	Inhibition of ovine COX1 using arachidonic acid substrate assessed as PGE2 produ...	24938495
Unchecked	IC50	=	4210.0	nM	5.38	Inhibition of sPLA2-V (unknown origin) using substrate 1,2-bis(heptanoylthio)-gl...	24938495
Radical scavenging activity	IC50	=	20400.0	nM	4.69	Antioxidant activity assessed as DPPH free radical scavenging activity	24980117
Prostaglandin G/H synthase 2	IC50	=	38210.0	nM	4.42	Inhibition of human recombinant COX2 using arachidonic acid substrate assessed a...	24938495
Lipoxygenase	IC50	=	65610.0	nM	4.18	Inhibition of soybean lipoxygenase after 5 mins by colorimetric assay	24938495

PubMed	DOI	Target Context	# Activities
24938495	10.1016/j.bmc.2014.05.052	Lipoxygenase	4
24980117	10.1016/j.ejmech.2014.06.034	NON-PROTEIN TARGET	2
24938495	10.1016/j.bmc.2014.05.052	Unchecked	2
24938495	10.1016/j.bmc.2014.05.052	Prostaglandin G/H synthase 1	2
24938495	10.1016/j.bmc.2014.05.052	RAW264.7	2
24980117	10.1016/j.ejmech.2014.06.034	Radical scavenging activity	1
24980117	10.1016/j.ejmech.2014.06.034	ADMET	1
24980117	10.1016/j.ejmech.2014.06.034	Acetylcholinesterase	1
24980117	10.1016/j.ejmech.2014.06.034	Cholinesterase	1
24938495	10.1016/j.bmc.2014.05.052	Prostaglandin G/H synthase 2	1

Data from ChEMBL 36 via Core Engine