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Compound Detail

CHEMBL4757878

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O=C(CCl)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4757878
Phase Preclinical
Structure Type MOL
InChI Key VDANZSQTWKKLOV-UHFFFAOYSA-N
10
Targets
12
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

397.7
MW (Da)
4.47
ALogP
2
HBA
0
HBD
23.6
PSA (Ų)
0.71
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H19Cl3N2O
MW 397.73
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.17

Activity Summary

IC50 10 meas. best 6.52
EC50 2 meas. best 6.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-1080
CHEMBL614580
 IC50 6.52 6.52 302.0 1
MEF
CHEMBL614342
 IC50 6.45 6.45 352.0 1
Phospholipid hydroperoxide glutathione peroxidase GPX4
CHEMBL4295754
 EC50 6.38 5.88 420.0 2
MDA-MB-231
CHEMBL400
 IC50 6.31 6.31 494.0 1
NCI-H522
CHEMBL614387
 IC50 6.12 5.815 752.0 2
HCT-116
CHEMBL394
 IC50 5.79 5.79 1641.0 1
U2OS
CHEMBL615023
 IC50 5.77 5.77 1708.0 1
MDA-MB-468
CHEMBL614335
 IC50 5.76 5.76 1746.0 1
WI-38
CHEMBL614391
 IC50 5.76 5.76 1742.0 1
HeLa
CHEMBL399
 IC50 5.68 5.68 2111.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-1080 IC50 = 302.0 nM 6.52 Cytotoxicity against human HT-1080 cells assessed as reduction in cell viability... 35984756
MEF IC50 = 352.0 nM 6.45 Cytotoxicity against mouse MEF cells assessed as reduction in cell viability inc... 35984756
Phospholipid hydroperoxide glutathione peroxidase GPX4 EC50 = 420.0 nM 6.38 Inhibition of GPX4 in human LOX IMVI cells assessed as ferroptosis-mediated cell... 32920142
MDA-MB-231 IC50 = 494.0 nM 6.31 Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viabil... 35984756
NCI-H522 IC50 = 752.0 nM 6.12 Cytotoxicity against human NCI-H522 cells assessed as reduction in cell viabilit... 35984756
HCT-116 IC50 = 1641.0 nM 5.79 Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... 35984756
U2OS IC50 = 1708.0 nM 5.77 Cytotoxicity against human U2OS cells assessed as reduction in cell viability in... 35984756
MDA-MB-468 IC50 = 1746.0 nM 5.76 Cytotoxicity against human MDA-MB-468 cells assessed as reduction in cell viabil... 35984756
WI-38 IC50 = 1742.0 nM 5.76 Cytotoxicity against human WI-38 cells assessed as reduction in cell viability i... 35984756
HeLa IC50 = 2111.0 nM 5.68 Cytotoxicity against human HeLa cells assessed as reduction in cell viability in... 35984756
NCI-H522 IC50 = 3098.0 nM 5.51 Cytotoxicity against human NCI-H522 cells assessed as reduction in cell viabilit... 35984756
Phospholipid hydroperoxide glutathione peroxidase GPX4 EC50 = 4200.0 nM 5.38 Inhibition of GPX4 in human LOX IMVI cells assessed as ferroptosis-mediated cell... 32920142

Literature References

PubMed DOI Target Context # Activities
32920142 10.1016/j.bmcl.2020.127538 Phospholipid hydroperoxide glutathione peroxidase GPX4 4
35984756 10.1021/acs.jmedchem.2c00909 NCI-H522 2
35984756 10.1021/acs.jmedchem.2c00909 HCT-116 1
35984756 10.1021/acs.jmedchem.2c00909 Unchecked 1
35984756 10.1021/acs.jmedchem.2c00909 HT-1080 1
35984756 10.1021/acs.jmedchem.2c00909 MDA-MB-468 1
35984756 10.1021/acs.jmedchem.2c00909 MDA-MB-231 1
35984756 10.1021/acs.jmedchem.2c00909 HeLa 1
35984756 10.1021/acs.jmedchem.2c00909 U2OS 1
35984756 10.1021/acs.jmedchem.2c00909 WI-38 1
35984756 10.1021/acs.jmedchem.2c00909 MEF 1

Data from ChEMBL 36 via Core Engine