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Compound Detail

CHEMBL5418580

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COc1c(-c2ccc(O)c(O)c2)oc2c3c(c(CC=C(C)C)c(O)c2c1=O)OC(C(C)(C)O)C3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5418580
Phase Preclinical
Structure Type MOL
InChI Key YUZYICWUNNFOQO-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

468.5
MW (Da)
4.17
ALogP
8
HBA
4
HBD
129.6
PSA (Ų)
0.32
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H28O8
MW 468.50
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness 2.52

Activity Summary

IC50 2 meas. best 5.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hep 3B2
CHEMBL4296437
 IC50 5.05 5.05 8890.0 1
HepG2
CHEMBL395
 IC50 4.57 4.57 26950.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hep 3B2 IC50 = 8890.0 nM 5.05 Cytotoxicity against human Hep3B cells assessed as inhibition of cell proliferat... 36549116
HepG2 IC50 = 26950.0 nM 4.57 Cytotoxicity against human HepG2 cells assessed as inhibition of cell proliferat... 36549116

Literature References

PubMed DOI Target Context # Activities
36549116 10.1016/j.ejmech.2022.115006 Hep 3B2 1
36549116 10.1016/j.ejmech.2022.115006 HepG2 1

Data from ChEMBL 36 via Core Engine