Compound Detail

CHEMBL1927145

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CC(C)(C)OC(=O)N1CCCn2c(c3c(=O)n(-c4ccccc4Cl)[nH]c3cc2=O)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1927145
Phase	Preclinical
Structure Type	MOL
InChI Key	QAGPTTNFAWOFFR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

430.9

MW (Da)

3.27

ALogP

HBA

HBD

89.3

PSA (Å²)

0.64

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 6.99

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NADPH oxidase 4 CHEMBL1250375	Ki	6.99	6.99	103.0	1
NADPH oxidase 1 CHEMBL1287628	Ki	6.83	6.83	148.0	1
NADPH oxidase 5 CHEMBL1926497	Ki	6.23	6.23	590.0	1
Cytochrome b-245 heavy chain CHEMBL1287627	Ki	5.89	5.89	1280.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NADPH oxidase 4	Ki	=	103.0	nM	6.99	Antagonist activity at human NOX4 expressed in CHO cell membrane coexpressing te...	22041175
NADPH oxidase 1	Ki	=	148.0	nM	6.83	Antagonist activity at human NOX1 expressed in CHO cell membrane coexpressing te...	22041175
NADPH oxidase 5	Ki	=	590.0	nM	6.23	Antagonist activity at human NOX5 assessed as inhibition of ROS production after...	22041175
Cytochrome b-245 heavy chain	Ki	=	1280.0	nM	5.89	Antagonist activity at human NOX2 in human polymorphonuclear cell membrane asses...	22041175

PubMed	DOI	Target Context	# Activities
22041175	10.1016/j.bmc.2011.10.016	NADPH oxidase 1	1
22041175	10.1016/j.bmc.2011.10.016	Cytochrome b-245 heavy chain	1
22041175	10.1016/j.bmc.2011.10.016	NADPH oxidase 4	1
22041175	10.1016/j.bmc.2011.10.016	NADPH oxidase 5	1

Data from ChEMBL 36 via Core Engine