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

CHEMBL4763211

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
CC(=O)O[C@@H]1C[C@H](O)[C@@]23COC(O)[C@]1(C)[C@@H]2C[C@@H](O)[C@]1(C)[C@@H]3C(=O)C(O)[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@@]312
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4763211
Phase Preclinical
Structure Type MOL
InChI Key PUNWVWPDKCBXSA-GVRQUNDGSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

532.6
MW (Da)
0.90
ALogP
10
HBA
4
HBD
159.2
PSA (Ų)
0.32
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C28H36O10
MW 532.59
Aromatic Rings 1
Heavy Atoms 38
NP-Likeness 3.63

Activity Summary

IC50 6 meas. best 8.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P388
CHEMBL389
 IC50 8.42 8.42 3.8 1
SK-MEL-2
CHEMBL614917
 IC50 7.72 7.72 19.0 1
XF498
CHEMBL613533
 IC50 7.42 7.42 38.0 1
A549
CHEMBL392
 IC50 7.12 7.12 75.0 1
HCT-15
CHEMBL612263
 IC50 6.82 6.82 150.0 1
SK-OV-3
CHEMBL614925
 IC50 6.33 6.33 470.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P388 IC50 = 3.8 nM 8.42 Antiproliferative activity against mouse P388 cells 33289552
SK-MEL-2 IC50 = 19.0 nM 7.72 Cytotoxicity against human SK-MEL-2 cells by SRB staining assay 33289552
XF498 IC50 = 38.0 nM 7.42 Cytotoxicity against human XF498 cells by SRB staining assay 33289552
A549 IC50 = 75.0 nM 7.12 Cytotoxicity against human A549 cells by SRB staining assay 33289552
HCT-15 IC50 = 150.0 nM 6.82 Cytotoxicity against human HCT-15 cells by SRB staining assay 33289552
SK-OV-3 IC50 = 470.0 nM 6.33 Cytotoxicity against human SK-OV-3 cells by SRB staining assay 33289552

Literature References

PubMed DOI Target Context # Activities
33289552 10.1021/acs.jmedchem.0c01449 P388 1
33289552 10.1021/acs.jmedchem.0c01449 A549 1
33289552 10.1021/acs.jmedchem.0c01449 HCT-15 1
33289552 10.1021/acs.jmedchem.0c01449 SK-MEL-2 1
33289552 10.1021/acs.jmedchem.0c01449 SK-OV-3 1
33289552 10.1021/acs.jmedchem.0c01449 XF498 1

Data from ChEMBL 36 via Core Engine