Compound Detail

CHEMBL215432

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COc1ccc(/C=C/c2ccc(O)c(O)c2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL215432
Phase	Preclinical
Structure Type	MOL
InChI Key	TVQUCCIFVFNBAV-NSCUHMNNSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

242.3

MW (Da)

3.28

ALogP

HBA

HBD

49.7

PSA (Å²)

0.64

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HEK-293T CHEMBL3706568	IC50	6.22	6.22	600.0	1
Transcription factor p65 CHEMBL5533	IC50	6.22	6.22	600.0	1
Ribosyldihydronicotinamide dehydrogenase [quinone] CHEMBL3959	IC50	5.03	5.03	9300.0	1
Unchecked CHEMBL612545	IC50	4.91	4.91	12200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HEK-293T	IC50	=	600.0	nM	6.22	Inhibition of TNF-alpha-induced NF-kappaB activation in HEK293T cells	17125270
Transcription factor p65	IC50	=	600.0	nM	6.22	Inhibition Assay: The actual target(s) whereby the most active substituted trans...	-
Ribosyldihydronicotinamide dehydrogenase [quinone]	IC50	=	9300.0	nM	5.03	Inhibition of human quinone reductase 2 expressed in Escherichia coli BL21(DE3) ...	23953689
Unchecked	IC50	=	12200.0	nM	4.91	Inhibition of TNFalpha induced NF-kappaB activation in human 293 cells after 24 ...	18487053

PubMed	DOI	Target Context	# Activities
17125270	10.1021/jm060630x	HEK-293T	2
17125270	10.1021/jm060630x	Radical scavenging activity	2
18487053	10.1016/j.bmc.2008.04.031	Unchecked	1
23953689	10.1016/j.bmc.2013.07.037	Ribosyldihydronicotinamide dehydrogenase [quinone]	1

Data from ChEMBL 36 via Core Engine