Compound Detail

CHEMBL1927152

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COc1ccccc1CN1CCCn2c(c3c(=O)n(-c4ccccc4Cl)[nH]c3cc2=O)C1.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1927152
Phase	Preclinical
Structure Type	MOL
InChI Key	LTPSFBJZHUEMDP-UHFFFAOYSA-N
Parent Compound	CHEMBL1962462
Active Moiety	CHEMBL1962462

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

450.9

MW (Da)

3.55

ALogP

HBA

HBD

72.3

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 6.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NADPH oxidase 4 CHEMBL1250375	Ki	6.96	6.96	111.0	1
NADPH oxidase 1 CHEMBL1287628	Ki	6.88	6.88	133.0	1
NADPH oxidase 5 CHEMBL1926497	Ki	6.13	6.13	740.0	1
Cytochrome b-245 heavy chain CHEMBL1287627	Ki	5.75	5.75	1760.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NADPH oxidase 4	Ki	=	111.0	nM	6.96	Antagonist activity at human NOX4 expressed in CHO cell membrane coexpressing te...	22041175
NADPH oxidase 1	Ki	=	133.0	nM	6.88	Antagonist activity at human NOX1 expressed in CHO cell membrane coexpressing te...	22041175
NADPH oxidase 5	Ki	=	740.0	nM	6.13	Antagonist activity at human NOX5 assessed as inhibition of ROS production after...	22041175
Cytochrome b-245 heavy chain	Ki	=	1760.0	nM	5.75	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