Compound Detail

CHEMBL1927148

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COc1ccccc1-n1[nH]c2cc(=O)n3c(c2c1=O)CN(Cc1ccccc1)CCC3.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1927148
Phase	Preclinical
Structure Type	MOL
InChI Key	ONZNUMAYBHMEKG-UHFFFAOYSA-N
Parent Compound	CHEMBL1962568
Active Moiety	CHEMBL1962568

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

416.5

MW (Da)

2.90

ALogP

HBA

HBD

72.3

PSA (Å²)

0.56

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 6.84

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NADPH oxidase 4 CHEMBL1250375	Ki	6.84	6.84	144.0	1
NADPH oxidase 1 CHEMBL1287628	Ki	6.66	6.66	218.0	1
Cytochrome b-245 heavy chain CHEMBL1287627	Ki	6.19	6.19	645.0	1
NADPH oxidase 5 CHEMBL1926497	Ki	6.17	6.17	670.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NADPH oxidase 4	Ki	=	144.0	nM	6.84	Antagonist activity at human NOX4 expressed in CHO cell membrane coexpressing te...	22041175
NADPH oxidase 1	Ki	=	218.0	nM	6.66	Antagonist activity at human NOX1 expressed in CHO cell membrane coexpressing te...	22041175
Cytochrome b-245 heavy chain	Ki	=	645.0	nM	6.19	Antagonist activity at human NOX2 in human polymorphonuclear cell membrane asses...	22041175
NADPH oxidase 5	Ki	=	670.0	nM	6.17	Antagonist activity at human NOX5 assessed as inhibition of ROS production after...	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