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Compound Detail

CHEMBL5417448

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COc1c(-c2cc(O)c(O)c(CC=C(C)C)c2CC=C(C)C)oc2cc(O)cc(O)c2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5417448
Phase Preclinical
Structure Type MOL
InChI Key BJVLYAFYRQFEFJ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

452.5
MW (Da)
5.31
ALogP
7
HBA
4
HBD
120.4
PSA (Ų)
0.30
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H28O7
MW 452.50
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness 1.89

Activity Summary

IC50 2 meas. best 4.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hep 3B2
CHEMBL4296437
 IC50 4.47 4.47 33540.0 1
HepG2
CHEMBL395
 IC50 4.41 4.41 39120.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hep 3B2 IC50 = 33540.0 nM 4.47 Cytotoxicity against human Hep3B cells assessed as inhibition of cell proliferat... 36549116
HepG2 IC50 = 39120.0 nM 4.41 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