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

CHEMBL5428775

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
COc1cccc2c1C(=O)c1c(cc3c(c1O)[C@@H](O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1OC)[C@H](OC)[C@](C)(O)C3=O)C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5428775
Phase Preclinical
Structure Type MOL
InChI Key ATJCQWRDTNRBQI-YHIKLRCHSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

558.5
MW (Da)
0.68
ALogP
12
HBA
4
HBD
178.3
PSA (Ų)
0.34
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H30O12
MW 558.54
Aromatic Rings 2
Heavy Atoms 40
NP-Likeness 2.10

Activity Summary

IC50 2 meas. best 5.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 5.37 5.37 4300.0 1
A549
CHEMBL392
 IC50 4.86 4.86 13800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3 IC50 = 4300.0 nM 5.37 Cytotoxicity against human PC-3 cells assessed as reduction in cell viability in... 38412432
A549 IC50 = 13800.0 nM 4.86 Cytotoxicity against human A549 cells assessed as reduction in cell viability in... 38412432

Literature References

PubMed DOI Target Context # Activities
38412432 10.1021/acs.jnatprod.3c00947 A549 1
38412432 10.1021/acs.jnatprod.3c00947 PC-3 1
38412432 10.1021/acs.jnatprod.3c00947 Unchecked 1

Data from ChEMBL 36 via Core Engine