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Compound Detail

CHEMBL3912343

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O=C1CC[C@]23Oc4ccc(O)c5c4[C@](Oc4cccc1c42)(O3)[C@@H]1O[C@@H]1C5=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3912343
Phase Preclinical
Structure Type MOL
InChI Key GAOSSIYAGPZGKQ-WTGUMLROSA-N
1
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

364.3
MW (Da)
2.14
ALogP
7
HBA
1
HBD
94.6
PSA (Ų)
0.72
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 2.30

Activity Summary

IC50 5 meas. best 5.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.58 5.122 2600.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 2600.0 nM 5.58 Cytotoxicity against human MCF7 cells assessed as decrease in cell viability aft... 27560695
NON-PROTEIN TARGET IC50 = 4400.0 nM 5.36 Cytotoxicity against human HepG2 cells assessed as decrease in cell viability af... 27560695
NON-PROTEIN TARGET IC50 = 9400.0 nM 5.03 Cytotoxicity against human A549 cells assessed as decrease in cell viability aft... 27560695
NON-PROTEIN TARGET IC50 = 12000.0 nM 4.92 Cytotoxicity against HEK293T cells assessed as decrease in cell viability after ... 27560695
NON-PROTEIN TARGET IC50 = 19000.0 nM 4.72 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 Salmonella enteritidis 1
27560695 10.1021/acs.jnatprod.6b00639 Bacillus spizizenii 1
27560695 10.1021/acs.jnatprod.6b00639 Staphylococcus aureus 1

Data from ChEMBL 36 via Core Engine