Compound Detail

CHEMBL3264621

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O=C(CC(c1c(O)c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O)c1ccccc1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3264621
Phase	Preclinical
Structure Type	MOL
InChI Key	JEMYMCJFCCPZCM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

470.4

MW (Da)

4.42

ALogP

HBA

HBD

138.2

PSA (Å²)

0.25

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 4.76

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Nuclear factor NF-kappa-B complex CHEMBL2094258	IC50	4.76	4.74	17500.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Nuclear factor NF-kappa-B complex	IC50	=	17500.0	nM	4.76	Inhibition of NF-kappaB transactivation in TNF-alpha-stimulated human K562 cells...	24775915
Nuclear factor NF-kappa-B complex	IC50	=	19000.0	nM	4.72	Inhibition of NF-kappaB transactivation in TNF-alpha-stimulated human Jurkat cel...	24775915

PubMed	DOI	Target Context	# Activities
24775915	10.1016/j.bmc.2014.03.046	Nuclear factor NF-kappa-B complex	6
24775915	10.1016/j.bmc.2014.03.046	Jurkat	5
24775915	10.1016/j.bmc.2014.03.046	NON-PROTEIN TARGET	1
24775915	10.1016/j.bmc.2014.03.046	Molecular identity unknown	1
24775915	10.1016/j.bmc.2014.03.046	PBMC	1
24775915	10.1016/j.bmc.2014.03.046	Nuclear factor NF-kappa-B p105 subunit	1
24775915	10.1016/j.bmc.2014.03.046	Transcription factor p65	1
24775915	10.1016/j.bmc.2014.03.046	NF-kappa-B inhibitor alpha	1

Data from ChEMBL 36 via Core Engine