Compound Detail

CHEMBL218562

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COc1ccc(/C=C/c2ccccc2F)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL218562
Phase	Preclinical
Structure Type	MOL
InChI Key	ILVFNAZMSMNXJG-RMKNXTFCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

228.3

MW (Da)

4.00

ALogP

HBA

HBD

9.2

PSA (Å²)

0.72

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 6.82

EC50 1 meas. best 5.27

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HEK-293T CHEMBL3706568	IC50	6.82	6.82	150.0	1
Transcription factor p65 CHEMBL5533	IC50	6.82	6.82	150.0	1
Nuclear factor erythroid 2-related factor 2 CHEMBL1075094	EC50	5.27	5.27	5400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HEK-293T	IC50	=	150.0	nM	6.82	Inhibition of TNF-alpha-induced NF-kappaB activation in HEK293T cells	17125270
Transcription factor p65	IC50	=	150.0	nM	6.82	Inhibition Assay: The actual target(s) whereby the most active substituted trans...	-
Nuclear factor erythroid 2-related factor 2	EC50	=	5400.0	nM	5.27	Activation of Nrf2 (unknown origin) expressed in human HepG2 cells after 5 hrs b...	28126440

PubMed	DOI	Target Context	# Activities
17125270	10.1021/jm060630x	HEK-293T	2
17125270	10.1021/jm060630x	Radical scavenging activity	2
28126440	10.1016/j.bmc.2017.01.005	Nuclear factor erythroid 2-related factor 2	2
17125270	10.1021/jm060630x	BV-2	1
24462176	10.1016/j.bmc.2014.01.008	Unchecked	1

Data from ChEMBL 36 via Core Engine