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

CHEMBL444750

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
COc1cc2c(O[C@H]3O[C@@H](C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3OC(C)=O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL444750
Phase Preclinical
Structure Type MOL
InChI Key BWGZOLFCSSJAKB-SNNYXJDNSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

652.6
MW (Da)
3.84
ALogP
14
HBA
0
HBD
160.6
PSA (Ų)
0.25
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C33H32O14
MW 652.61
Aromatic Rings 3
Heavy Atoms 47
NP-Likeness 1.23

Activity Summary

IC50 3 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB
CHEMBL398
 IC50 7.7 7.7 20.0 1
HCT-116
CHEMBL394
 IC50 7.46 7.46 35.0 1
MCF7
CHEMBL387
 IC50 7.35 7.35 45.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB IC50 = 20.0 nM 7.7 Cytotoxicity against human KB cells 15921419
HCT-116 IC50 = 35.0 nM 7.46 Cytotoxicity against human HCT116 cells 15921419
MCF7 IC50 = 45.0 nM 7.35 Cytotoxicity against doxorubicin-sensitive human MCF7 cells 15921419

Literature References

PubMed DOI Target Context # Activities
15921419 10.1021/np050028u KB 1
15921419 10.1021/np050028u MCF7 1
15921419 10.1021/np050028u HCT-116 1

Data from ChEMBL 36 via Core Engine