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

CHEMBL4515580

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)[C@@]12CC/C=C\C(=O)O[C@@H]3C[C@H]4O[C@@H]5C=C(CO)CC[C@]5(COC(=O)/C=C(\CCO1)[C@H]2O)[C@]3(C)[C@]41CO1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4515580
Phase Preclinical
Structure Type MOL
InChI Key FAUFOECCTCIGCY-OGFUYIJJSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

544.6
MW (Da)
1.47
ALogP
10
HBA
2
HBD
141.1
PSA (Ų)
0.30
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 C29H36O10
MW 544.60
Aromatic Rings 0
Heavy Atoms 39
NP-Likeness 3.29

Activity Summary

IC50 2 meas. best 6.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SW 1116
CHEMBL614942
 IC50 6.75 6.75 180.0 1
K562
CHEMBL385
 IC50 5.54 5.54 2870.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SW 1116 IC50 = 180.0 nM 6.75 Cytotoxicity against human SW1116 cells by disk diffusion soft agar colony forma... 31117520
K562 IC50 = 2870.0 nM 5.54 Cytotoxicity against human K562 cells by disk diffusion soft agar colony formati... 31117520

Literature References

PubMed DOI Target Context # Activities
31117520 10.1021/acs.jnatprod.8b01034 K562 1
31117520 10.1021/acs.jnatprod.8b01034 SW 1116 1

Data from ChEMBL 36 via Core Engine