Compound Detail

CHEMBL1578061

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CCCCCCCN(C(=O)CCl)c1cccc(C)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1578061
Phase	Preclinical
Structure Type	MOL
InChI Key	CXTUMFRDQUSBHQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

281.8

MW (Da)

4.54

ALogP

HBA

HBD

20.3

PSA (Å²)

0.51

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 6 meas. best 6.47

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phospholipid hydroperoxide glutathione peroxidase GPX4 CHEMBL4295754	EC50	6.47	5.495	340.0	2
BJ CHEMBL614358	EC50	6.44	5.7833	360.0	3
Unchecked CHEMBL612545	EC50	5.61	5.61	2478.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phospholipid hydroperoxide glutathione peroxidase GPX4	EC50	=	340.0	nM	6.47	Inhibition of GPX4 in human LOX IMVI cells assessed as ferroptosis-mediated cell...	32920142
BJ	EC50	=	360.0	nM	6.44	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
Unchecked	EC50	=	2478.0	nM	5.61	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
BJ	EC50	=	3170.0	nM	5.5	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Dose Response to Characterize Compound...	-
BJ	EC50	=	3933.0	nM	5.41	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp...	-
Phospholipid hydroperoxide glutathione peroxidase GPX4	EC50	=	30000.0	nM	4.52	Inhibition of GPX4 in human LOX IMVI cells assessed as ferroptosis-mediated cell...	32920142

PubMed	DOI	Target Context	# Activities
32920142	10.1016/j.bmcl.2020.127538	Phospholipid hydroperoxide glutathione peroxidase GPX4	2

Data from ChEMBL 36 via Core Engine