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Compound Detail

CHEMBL4214916

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COc1cc(C2Oc3c(OC)cc(/C=C/C=O)cc3C2CO)cc(OC)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4214916
Phase Preclinical
Structure Type MOL
InChI Key YJXKBHCATWSLFQ-SNAWJCMRSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

386.4
MW (Da)
2.84
ALogP
7
HBA
2
HBD
94.5
PSA (Ų)
0.56
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C21H22O7
MW 386.40
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness 1.76

Activity Summary

IC50 2 meas. best 4.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hep 3B2
CHEMBL4296437
 IC50 4.12 4.12 76800.0 1
HepG2
CHEMBL395
 IC50 4.09 4.09 80500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hep 3B2 IC50 = 76800.0 nM 4.12 Cytotoxicity against human Hep3B cells assessed as decrease in cell viability af... 29567344
HepG2 IC50 = 80500.0 nM 4.09 Cytotoxicity against human HepG2 cells assessed as decrease in cell viability af... 29567344

Literature References

PubMed DOI Target Context # Activities
29567344 10.1016/j.bmcl.2018.03.043 Hep 3B2 1
29567344 10.1016/j.bmcl.2018.03.043 HepG2 1

Data from ChEMBL 36 via Core Engine