Compound Detail

CHEMBL1083821

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O=C(/C=C/c1cccc(O)c1)c1ccc(O)cc1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1083821
Phase	Preclinical
Structure Type	MOL
InChI Key	WKMQGQZPDSFACZ-QPJJXVBHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

256.3

MW (Da)

2.70

ALogP

HBA

HBD

77.8

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 4 meas. best 4.57

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Xanthine dehydrogenase/oxidase CHEMBL3649	IC50	4.57	4.57	27000.0	1
Unchecked CHEMBL612545	IC50	4.38	4.38	42000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Xanthine dehydrogenase/oxidase	IC50	=	27000.0	nM	4.57	Inhibition of bovine xanthine oxidase assessed as conversion of xanthine to uric...	26762836
Unchecked	IC50	=	42000.0	nM	4.38	Inhibition of alpha-glucosidase (unknown origin) using PNP glycoside as substrat...	28242551

PubMed	DOI	Target Context	# Activities
20035557	10.1021/np800778b	Mycobacterium tuberculosis	4
20035557	10.1021/np800778b	Mycolicibacterium smegmatis	2
28655421	10.1016/j.bmcl.2017.01.053	No relevant target	2
20035557	10.1021/np800778b	U-937	1
20035557	10.1021/np800778b	Mycothione reductase	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
28655421	10.1016/j.bmcl.2017.01.053	Xanthine dehydrogenase/oxidase	1
28242551	10.1016/j.ejmech.2017.02.007	Unchecked	1
32122738	10.1016/j.bmcl.2020.127058	HT-22	1

Data from ChEMBL 36 via Core Engine