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Compound Detail

CHEMBL5201614

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

Basic Information

ChEMBL ID CHEMBL5201614
Phase Preclinical
Structure Type MOL
InChI Key UVSXTYWSKIIZTA-UHFFFAOYSA-N
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

359.4
MW (Da)
5.45
ALogP
3
HBA
3
HBD
67.2
PSA (Ų)
0.46
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H17N3OS
MW 359.45
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.98

Activity Summary

EC50 5 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MDA-MB-231
CHEMBL400
 EC50 9.0 9.0 1.0 1
HT-1080
CHEMBL614580
 EC50 9.0 8.895 1.0 2
ES-2
CHEMBL5058622
 EC50 8.74 8.74 1.8 1
Calu-1
CHEMBL613505
 EC50 8.47 8.47 3.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-1080 EC50 = 1.0 nM 9.0 Anti-ferroptotic activity against Erastin-induced ferroptosis in human HT-1080 c... 35907606
MDA-MB-231 EC50 = 1.01 nM 9.0 Anti-ferroptotic activity against Erastin-induced ferroptosis in human MDA-MB-23... 35907606
HT-1080 EC50 = 1.61 nM 8.79 Anti-ferroptotic activity against Erastin-induced ferroptosis in human HT-1080 c... 35907606
ES-2 EC50 = 1.81 nM 8.74 Anti-ferroptotic activity against Erastin-induced ferroptosis in human ES2 cells... 35907606
Calu-1 EC50 = 3.36 nM 8.47 Anti-ferroptotic activity against Erastin-induced ferroptosis in human Calu-1 ce... 35907606

Literature References

PubMed DOI Target Context # Activities
35907606 10.1016/j.bmcl.2022.128911 HT-1080 8
35907606 10.1016/j.bmcl.2022.128911 Mus musculus 6
35907606 10.1016/j.bmcl.2022.128911 Calu-1 3
35907606 10.1016/j.bmcl.2022.128911 Voltage-gated inwardly rectifying potassium channel KCNH2 1
35907606 10.1016/j.bmcl.2022.128911 ES-2 1
35907606 10.1016/j.bmcl.2022.128911 MDA-MB-231 1
35907606 10.1016/j.bmcl.2022.128911 No relevant target 1

Data from ChEMBL 36 via Core Engine