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Compound Detail

CHEMBL5180505

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

Basic Information

ChEMBL ID CHEMBL5180505
Phase Preclinical
Structure Type MOL
InChI Key ZMEAOJMAOHSVPK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

387.5
MW (Da)
6.05
ALogP
3
HBA
2
HBD
44.4
PSA (Ų)
0.45
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H21N3OS
MW 387.51
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.05

Activity Summary

EC50 1 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-1080
CHEMBL614580
 EC50 7.7 7.7 20.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-1080 EC50 = 20.0 nM 7.7 Anti-ferroptotic activity against Erastin-induced ferroptosis in human HT-1080 c... 35907606

Literature References

PubMed DOI Target Context # Activities
35907606 10.1016/j.bmcl.2022.128911 HT-1080 1

Data from ChEMBL 36 via Core Engine