Compound Detail

CHEMBL125800

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O=C(/C=C/c1ccc(O)c(O)c1)c1cc(O)ccc1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL125800
Phase	Preclinical
Structure Type	MOL
InChI Key	PFOGPGPNRKORCH-DAFODLJHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

272.3

MW (Da)

2.41

ALogP

HBA

HBD

98.0

PSA (Å²)

0.30

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.19

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Polyunsaturated fatty acid 5-lipoxygenase CHEMBL312	IC50	7.19	7.19	64.0	1
Xanthine dehydrogenase/oxidase CHEMBL3649	IC50	4.77	4.77	17000.0	1
No relevant target CHEMBL2362975	IC50	4.41	4.41	39000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Polyunsaturated fatty acid 5-lipoxygenase	IC50	=	64.0	nM	7.19	In vitro inhibition against 5-lipoxygenase in RBL-1 cells was determined	8254620
Xanthine dehydrogenase/oxidase	IC50	=	17000.0	nM	4.77	Inhibition of bovine xanthine oxidase assessed as conversion of xanthine to uric...	26762836
No relevant target	IC50	=	39000.0	nM	4.41	Antioxidant activity assessed as DPPH radical scavenging activity measured after...	31262559

PubMed	DOI	Target Context	# Activities
31262559	10.1016/j.bmcl.2019.06.052	No relevant target	2
8254620	10.1021/jm00076a019	Polyunsaturated fatty acid 5-lipoxygenase	1
8254620	10.1021/jm00076a019	Unchecked	1
8254620	10.1021/jm00076a019	Mus musculus	1
26762836	10.1016/j.bmc.2015.12.024	Xanthine dehydrogenase/oxidase	1
26762836	10.1016/j.bmc.2015.12.024	No relevant target	1
26762836	10.1016/j.bmc.2015.12.024	NON-PROTEIN TARGET	1
31262559	10.1016/j.bmcl.2019.06.052	PC-12	1
31262559	10.1016/j.bmcl.2019.06.052	Amyloid-beta precursor protein	1

Data from ChEMBL 36 via Core Engine