Compound Detail

CHEMBL4473977

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Cc1ccc(C(CC(=O)O)c2ccc3c(c2)nnn3C)cc1CN(C)S(=O)(=O)c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4473977
Phase	Preclinical
Structure Type	MOL
InChI Key	QJFXAWTUFRGEDO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

478.6

MW (Da)

3.70

ALogP

HBA

HBD

105.4

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 1 meas. best 5.47

IC50 1 meas. best 6.89

Kd 1 meas. best 6.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Kelch-like ECH-associated protein 1 CHEMBL2069156	Kd	6.96	6.96	110.0	1
Kelch-like ECH-associated protein 1 CHEMBL2069156	IC50	6.89	6.89	130.0	1
Nuclear factor erythroid 2-related factor 2 CHEMBL1075094	EC50	5.47	5.47	3400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Kelch-like ECH-associated protein 1	Kd	=	110.0	nM	6.96	Binding affinity to human N-terminal His6-tagged KEAP1 Kelch domain (321 to 609 ...	30973731
Kelch-like ECH-associated protein 1	IC50	=	130.0	nM	6.89	Displacement of 5'-TAMRA-labelled NRF2 peptide from human N-terminal His6-tagged...	30973731
Nuclear factor erythroid 2-related factor 2	EC50	=	3400.0	nM	5.47	Activation of Nrf2 in human BEAS2B cells assessed as increase in NQO1 enzymatic ...	30973731

PubMed	DOI	Target Context	# Activities
30973731	10.1021/acs.jmedchem.9b00279	Kelch-like ECH-associated protein 1	2
30973731	10.1021/acs.jmedchem.9b00279	Nuclear factor erythroid 2-related factor 2	1

Data from ChEMBL 36 via Core Engine