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Compound Detail

CHEMBL5208748

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Cc1coc2c(O)c3c(c(O)c12)C(=O)C=C1[C@]3(C)CC[C@]2(C)O[C@]12C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5208748
Phase Preclinical
Structure Type MOL
InChI Key GUNYCRVGDPDPCX-SLFFLAALSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

340.4
MW (Da)
3.87
ALogP
5
HBA
2
HBD
83.2
PSA (Ų)
0.56
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H20O5
MW 340.38
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 2.33

Activity Summary

EC50 1 meas. best 6.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-22
CHEMBL614316
 EC50 6.46 6.46 347.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-22 EC50 = 347.5 nM 6.46 Anti-ferroptotic activity against RSL3-induced ferroptosis in human HT-22 cells ... 35796002

Literature References

PubMed DOI Target Context # Activities
35796002 10.1021/acs.jnatprod.2c00352 HT-22 2
35796002 10.1021/acs.jnatprod.2c00352 No relevant target 1

Data from ChEMBL 36 via Core Engine