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Compound Detail

CHEMBL4066416

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CC(C)=CCc1c([C@H]2CCc3ccc(O)cc3O2)cc2c(c1O)OC(C)(C)C=C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4066416
Phase Preclinical
Structure Type MOL
InChI Key QSCBHDIGHKHWKC-OAQYLSRUSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

392.5
MW (Da)
5.86
ALogP
4
HBA
2
HBD
58.9
PSA (Ų)
0.64
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C25H28O4
MW 392.50
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness 2.73

Activity Summary

IC50 2 meas. best 4.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hep 3B2
CHEMBL4296437
 IC50 4.52 4.52 30300.0 1
HepG2
CHEMBL395
 IC50 4.19 4.19 64200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hep 3B2 IC50 = 30300.0 nM 4.52 Cytotoxicity against human Hep3B cells by MTT assay 28371676
HepG2 IC50 = 64200.0 nM 4.19 Cytotoxicity against human HepG2 cells by MTT assay 28371676

Literature References

PubMed DOI Target Context # Activities
28371676 10.1016/j.ejmech.2017.03.072 Hep 3B2 28
28371676 10.1016/j.ejmech.2017.03.072 HepG2 2
28371676 10.1016/j.ejmech.2017.03.072 A549 2
28371676 10.1016/j.ejmech.2017.03.072 MCF7 2
28371676 10.1016/j.ejmech.2017.03.072 AMP-activated protein kinase, AMPK 2

Data from ChEMBL 36 via Core Engine