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Compound Detail

CHEMBL4745943

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C/C(=N\NS(=O)(=O)c1ccc(C)cc1)c1ccc2c(c1)Nc1ccccc1S2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4745943
Phase Preclinical
Structure Type MOL
InChI Key IQTCZHZEUSFANI-HZHRSRAPSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

409.5
MW (Da)
4.91
ALogP
5
HBA
2
HBD
70.6
PSA (Ų)
0.37
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 C21H19N3O2S2
MW 409.54
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.52

Activity Summary

EC50 1 meas. best 7.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-1080
CHEMBL614580
 EC50 7.55 7.55 28.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-1080 EC50 = 28.0 nM 7.55 Inhibition of erastin-induced ferroptosis in human HT-1080 cells assessed as cel... 33065375

Literature References

PubMed DOI Target Context # Activities
33065375 10.1016/j.ejmech.2020.112842 HT-1080 1

Data from ChEMBL 36 via Core Engine