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

CHEMBL3934297

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
O=C1c2c(O)ccc3c2[C@@]2(Oc4cccc5c4[C@](C=C[C@@H]5O)(O3)O2)[C@@H]2O[C@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3934297
Phase Preclinical
Structure Type MOL
InChI Key OBZXRUYSZXAANO-NDMITINESA-N
1
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

364.3
MW (Da)
1.77
ALogP
7
HBA
2
HBD
97.8
PSA (Ų)
0.54
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H12O7
MW 364.31
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 2.25

Activity Summary

IC50 5 meas. best 5.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.51 5.194 3100.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 3100.0 nM 5.51 Cytotoxicity against human MCF7 cells assessed as decrease in cell viability aft... 27560695
NON-PROTEIN TARGET IC50 = 3600.0 nM 5.44 Cytotoxicity against human HepG2 cells assessed as decrease in cell viability af... 27560695
NON-PROTEIN TARGET IC50 = 6900.0 nM 5.16 Cytotoxicity against HEK293T cells assessed as decrease in cell viability after ... 27560695
NON-PROTEIN TARGET IC50 = 7700.0 nM 5.11 Cytotoxicity against human A549 cells assessed as decrease in cell viability aft... 27560695
NON-PROTEIN TARGET IC50 = 18000.0 nM 4.75 Cytotoxicity against human HeLa cells assessed as decrease in cell viability aft... 27560695

Literature References

PubMed DOI Target Context # Activities
27560695 10.1021/acs.jnatprod.6b00639 NON-PROTEIN TARGET 5
27560695 10.1021/acs.jnatprod.6b00639 Escherichia coli 1
27560695 10.1021/acs.jnatprod.6b00639 Pseudomonas aeruginosa 1
27560695 10.1021/acs.jnatprod.6b00639 Bacillus spizizenii 1
27560695 10.1021/acs.jnatprod.6b00639 Staphylococcus aureus 1
27560695 10.1021/acs.jnatprod.6b00639 Salmonella enteritidis 1

Data from ChEMBL 36 via Core Engine