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Compound Detail

CHEMBL1469676

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C=CCOc1ccccc1CN(C(=O)CCl)c1ccc2c(c1)OCO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1469676
Phase Preclinical
Structure Type MOL
InChI Key QQPZDSQLEDTJRI-UHFFFAOYSA-N
5
Targets
13
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

359.8
MW (Da)
3.75
ALogP
4
HBA
0
HBD
48.0
PSA (Ų)
0.56
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H18ClNO4
MW 359.81
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.03

Activity Summary

EC50 7 meas. best 6.32
IC50 6 meas. best 6.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein RecA
CHEMBL1741171
 EC50 6.32 6.32 481.0 1
BJ
CHEMBL614358
 EC50 6.16 5.42 700.0 3
Unchecked
CHEMBL612545
 IC50 6.14 5.38 720.0 6
Phospholipid hydroperoxide glutathione peroxidase GPX4
CHEMBL4295754
 EC50 5.8 5.8 1600.0 1
Heat shock factor protein 1
CHEMBL5313
 EC50 5.31 5.31 4875.0 1
Unchecked
CHEMBL612545
 EC50 5.3 5.3 5044.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein RecA EC50 = 481.0 nM 6.32 PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh... -
BJ EC50 = 700.0 nM 6.16 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked IC50 = 720.0 nM 6.14 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS of chemical inhibitors of B... -
Unchecked IC50 = 920.0 nM 6.04 PUBCHEM_BIOASSAY: High Throughput Screening Assay used to Identify Novel Compoun... -
Phospholipid hydroperoxide glutathione peroxidase GPX4 EC50 = 1600.0 nM 5.8 Inhibition of GPX4 in human LOX IMVI cells assessed as ferroptosis-mediated cell... 32920142
Unchecked IC50 = 1700.0 nM 5.77 PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of B-cel... -
Unchecked IC50 = 2700.0 nM 5.57 PUBCHEM_BIOASSAY: A High Throughput Confirmatory Assay used to Identify Novel Co... -
BJ EC50 = 4582.0 nM 5.34 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
Heat shock factor protein 1 EC50 = 4875.0 nM 5.31 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Unchecked EC50 = 5044.0 nM 5.3 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 17288.0 nM 4.76 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked IC50 = 28100.0 nM 4.55 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of B-c... -
Unchecked IC50 = 62100.0 nM 4.21 PUBCHEM_BIOASSAY: Dose response cytotoxicity of uHTS chemical inhibitors of B-ce... -

Literature References

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