Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4567687

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COCOc1cc(O)c2c(c1)OC13C(=CC4CC1C(C)(C)OC3(C[C@H](O)C(C)(C)O)C4=O)C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4567687
Phase Preclinical
Structure Type MOL
InChI Key RIESIDCCRPAPJN-KLJGILJFSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

474.5
MW (Da)
1.90
ALogP
9
HBA
3
HBD
131.8
PSA (Ų)
0.53
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H30O9
MW 474.51
Aromatic Rings 1
Heavy Atoms 34
NP-Likeness 2.80

Activity Summary

IC50 2 meas. best 6.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BGC-823
CHEMBL614526
 IC50 6.07 6.07 860.0 1
A549
CHEMBL392
 IC50 5.77 5.77 1700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BGC-823 IC50 = 860.0 nM 6.07 Antiproliferative activity against human BGC823 cells assessed as reduction in c... 30830783
A549 IC50 = 1700.0 nM 5.77 Antiproliferative activity against human A549 cells assessed as reduction in cel... 30830783

Literature References

PubMed DOI Target Context # Activities
30830783 10.1021/acs.jnatprod.9b00018 A549 1
30830783 10.1021/acs.jnatprod.9b00018 BGC-823 1

Data from ChEMBL 36 via Core Engine