Compound Detail

CHEMBL3928693

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ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3928693
Phase	Preclinical
Structure Type	BOTH
InChI Key	JNGVVGXJVLYMRP-UBCURMOZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

801.8

MW (Da)

-3.75

ALogP

HBA

HBD

364.3

PSA (Å²)

0.04

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.94

Kd 1 meas. best 6.6

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Nuclear factor erythroid 2-related factor 2 CHEMBL1075094	IC50	6.94	6.94	115.0	1
Kelch-like ECH-associated protein 1 CHEMBL2069156	IC50	6.94	6.94	115.0	1
Keap1/Nrf2 CHEMBL3038498	IC50	6.94	6.94	115.0	1
Kelch-like ECH-associated protein 1 CHEMBL2069156	Kd	6.6	6.6	250.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Kelch-like ECH-associated protein 1	IC50	=	115.0	nM	6.94	Inhibition of recombinant human N-terminal His6-tagged Keap1 Kelch domain (321 t...	27690435
Nuclear factor erythroid 2-related factor 2	IC50	=	115.0	nM	6.94	Inhibition of Nrf2 (unknown origin)	31735576
Keap1/Nrf2	IC50	=	115.0	nM	6.94	Inhibition of human Keap1-Nrf2 protein-protein interaction by fluorescence polar...	32668381
Kelch-like ECH-associated protein 1	Kd	=	250.0	nM	6.6	Binding affinity to human KEAP1 by isothermal titration calorimetric assay	32668381

PubMed	DOI	Target Context	# Activities
27690435	10.1021/acs.jmedchem.6b00586	Kelch-like ECH-associated protein 1	1
31735576	10.1016/j.ejmech.2019.111862	Nuclear factor erythroid 2-related factor 2	1
32668381	10.1016/j.ejmech.2020.112532	Kelch-like ECH-associated protein 1	1
32668381	10.1016/j.ejmech.2020.112532	Keap1/Nrf2	1

Data from ChEMBL 36 via Core Engine