Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL5406796

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(C(=O)N3CCN(CCCCCCCCCCCCCN[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)N[C@@H](C)c4ccc(-c5scnc5C)cc4)C(C)(C)C)CC3)cc2)N1C(=O)CCl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5406796
Phase Preclinical
Structure Type MOL
InChI Key XQGWKMPLXWKSTO-ZVCIKWEESA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

1119.9
MW (Da)

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C62H83ClN8O7S
MW 1119.91

Activity Summary

EC50 4 meas. best 7.63
IC50 4 meas. best 7.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phospholipid hydroperoxide glutathione peroxidase GPX4
CHEMBL4295754
 EC50 7.63 7.365 23.3 4
Calu-1
CHEMBL613505
 IC50 7.6 7.6 25.0 1
HT-1080
CHEMBL614580
 IC50 7.24 7.24 58.0 1
Unchecked
CHEMBL612545
 IC50 5.81 5.81 1560.0 1
NCI-H1650
CHEMBL1075518
 IC50 5.68 5.68 2100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phospholipid hydroperoxide glutathione peroxidase GPX4 EC50 = 23.26 nM 7.63 Induction of GPX4 degradation in human HT-1080 cells measured for 6 hrs by Weste... 36603510
Calu-1 IC50 = 25.0 nM 7.6 Antiproliferative activity against human Calu-1 cells assessed as inhibition of ... 36603510
Phospholipid hydroperoxide glutathione peroxidase GPX4 EC50 = 25.64 nM 7.59 Induction of GPX4 degradation in human Gefitinib-resistant H1650 cells incubated... 36603510
Phospholipid hydroperoxide glutathione peroxidase GPX4 EC50 = 42.69 nM 7.37 Induction of GPX4 degradation in human NCI-H1650 cells incubated for 24 hrs by W... 36603510
HT-1080 IC50 = 58.0 nM 7.24 Antiproliferative activity against human HT-1080 cells assessed as inhibition of... 36603510
Phospholipid hydroperoxide glutathione peroxidase GPX4 EC50 = 136.0 nM 6.87 Induction of GPX4 degradation in human Calu-1 cells measured for 24 hrs by Weste... 36603510
Unchecked IC50 = 1560.0 nM 5.81 Antiproliferative activity against human Gefitinib-resistant H1650 cell assessed... 36603510
NCI-H1650 IC50 = 2100.0 nM 5.68 Antiproliferative activity against human NCI-H1650 cells assessed as inhibition ... 36603510

Literature References

PubMed DOI Target Context # Activities
36603510 10.1016/j.ejmech.2022.115072 Phospholipid hydroperoxide glutathione peroxidase GPX4 24
36603510 10.1016/j.ejmech.2022.115072 HT-1080 10
36603510 10.1016/j.ejmech.2022.115072 Calu-1 1
36603510 10.1016/j.ejmech.2022.115072 NCI-H1650 1
36603510 10.1016/j.ejmech.2022.115072 Unchecked 1
36603510 10.1016/j.ejmech.2022.115072 ADMET 1

Data from ChEMBL 36 via Core Engine