Compound Detail

CHEMBL562131

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COc1ccc(OC)c(/C=C2\CCC/C(=C\c3cc(OC)ccc3OC)C2=O)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL562131
Phase	Preclinical
Structure Type	MOL
InChI Key	JCWLEVUCPKGMBT-UNZYHPAISA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

394.5

MW (Da)

4.94

ALogP

HBA

HBD

54.0

PSA (Å²)

0.65

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 1 meas. best 4.74

IC50 1 meas. best 4.87

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
RAW264.7 CHEMBL612557	IC50	4.87	4.87	13660.0	1
Nuclear factor erythroid 2-related factor 2 CHEMBL1075094	EC50	4.74	4.74	18100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
RAW264.7	IC50	=	13660.0	nM	4.87	Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of IFN-...	19359068
Nuclear factor erythroid 2-related factor 2	EC50	=	18100.0	nM	4.74	Activation of Nrf2 (unknown origin) expressed in human HepG2 cells after 5 hrs b...	29223100

PubMed	DOI	Target Context	# Activities
19359068	10.1016/j.ejmech.2009.03.020	RAW264.7	3
29223100	10.1016/j.ejmech.2017.11.048	Nuclear factor erythroid 2-related factor 2	2
19359068	10.1016/j.ejmech.2009.03.020	No relevant target	1
19359068	10.1016/j.ejmech.2009.03.020	Radical scavenging activity	1
19359068	10.1016/j.ejmech.2009.03.020	Tyrosinase	1
20728364	10.1016/j.bmc.2010.07.063	MDA-MB-231	1
20728364	10.1016/j.bmc.2010.07.063	Unchecked	1
-	10.1007/s00044-012-0116-9	ADMET	1
-	10.1007/s00044-012-0116-9	NON-PROTEIN TARGET	1
29223100	10.1016/j.ejmech.2017.11.048	Luciferin 4-monooxygenase	1

Data from ChEMBL 36 via Core Engine