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Compound Detail

CHEMBL468453

TAIWANIN E
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O=C1OCc2c1c(-c1ccc3c(c1)OCO3)c1cc3c(cc1c2O)OCO3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL468453
Name TAIWANIN E
Phase Preclinical
Structure Type MOL
InChI Key YYFMUDJSHVYJGD-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

364.3
MW (Da)
3.34
ALogP
7
HBA
1
HBD
83.5
PSA (Ų)
0.66
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H12O7
MW 364.31
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness 0.97

Activity Summary

IC50 4 meas. best 5.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Platelet
CHEMBL4296519
 IC50 5.1 5.1 8000.0 1
KB
CHEMBL398
 IC50 4.71 4.71 19700.0 1
A549
CHEMBL392
 IC50 4.27 4.27 53300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Platelet IC50 = 8000.0 nM 5.1 Inhibition of arachidonic acid-induced platelet aggregation in rabbit platelet-r... 8988600
KB IC50 = 19700.0 nM 4.71 Cytotoxicity against Homo sapiens (human) KB cells after 72 hr by MTT assay -
A549 IC50 = 53300.0 nM 4.27 Cytotoxicity against Homo sapiens (human) A549 cells after 72 hr by MTT assay -

Literature References

PubMed DOI Target Context # Activities
8988600 10.1021/np960443+ Platelet 1
- 10.1007/s00044-011-9937-1 HEK293 1
- 10.1007/s00044-011-9937-1 KB 1
- 10.1007/s00044-011-9937-1 SW480 1
- 10.1007/s00044-011-9937-1 A549 1

Data from ChEMBL 36 via Core Engine