Compound Detail

CHEMBL1927159

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COc1cccc(CN2CCCn3c(c4c(=O)n(-c5ccccc5OC)[nH]c4cc3=O)C2)c1.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1927159
Phase	Preclinical
Structure Type	MOL
InChI Key	JXBITYJTZMZJFK-UHFFFAOYSA-N
Parent Compound	CHEMBL1962812
Active Moiety	CHEMBL1962812

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

446.5

MW (Da)

2.90

ALogP

HBA

HBD

81.5

PSA (Å²)

0.51

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 6.88

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NADPH oxidase 4 CHEMBL1250375	Ki	6.88	6.88	131.0	1
NADPH oxidase 1 CHEMBL1287628	Ki	6.67	6.67	212.0	1
NADPH oxidase 5 CHEMBL1926497	Ki	6.16	6.16	690.0	1
Cytochrome b-245 heavy chain CHEMBL1287627	Ki	6.09	6.09	820.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NADPH oxidase 4	Ki	=	131.0	nM	6.88	Antagonist activity at human NOX4 expressed in CHO cell membrane coexpressing te...	22041175
NADPH oxidase 1	Ki	=	212.0	nM	6.67	Antagonist activity at human NOX1 expressed in CHO cell membrane coexpressing te...	22041175
NADPH oxidase 5	Ki	=	690.0	nM	6.16	Antagonist activity at human NOX5 assessed as inhibition of ROS production after...	22041175
Cytochrome b-245 heavy chain	Ki	=	820.0	nM	6.09	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