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Compound Detail

CHEMBL4763148

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CC(C)N1CCN(S(=O)(=O)C(C)c2ccc3c(c2)Nc2ccccc2S3)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4763148
Phase Preclinical
Structure Type MOL
InChI Key ZKRKGWVFGAPDNA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

417.6
MW (Da)
4.31
ALogP
5
HBA
1
HBD
52.6
PSA (Ų)
0.69
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 C21H27N3O2S2
MW 417.60
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.26

Activity Summary

EC50 1 meas. best 7.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-1080
CHEMBL614580
 EC50 7.6 7.6 25.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-1080 EC50 = 25.0 nM 7.6 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