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Compound Detail

CHEMBL5187862

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C=CCc1c(O)c2c(c(O)c1OC)[C@@]1(C)CCC(C)=C(C)C1=CC2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5187862
Phase Preclinical
Structure Type MOL
InChI Key OFMBZRYSOMGDMQ-NRFANRHFSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

340.4
MW (Da)
4.35
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.63
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C21H24O4
MW 340.42
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness 2.49

Activity Summary

EC50 1 meas. best 6.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-22
CHEMBL614316
 EC50 6.51 6.51 308.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-22 EC50 = 308.5 nM 6.51 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