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Compound Detail

CHEMBL4744355

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CC(OC(=O)c1ccccc1)c1ccc2c(c1)Nc1ccccc1S2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4744355
Phase Preclinical
Structure Type MOL
InChI Key JQWVYULFZZQSIK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

347.4
MW (Da)
5.81
ALogP
4
HBA
1
HBD
38.3
PSA (Ų)
0.47
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H17NO2S
MW 347.44
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.86

Activity Summary

EC50 1 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-1080
CHEMBL614580
 EC50 7.89 7.89 13.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-1080 EC50 = 13.0 nM 7.89 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