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Compound Detail

CHEMBL477749

EPOXYDON
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O=C1C(CO)=C[C@@H](O)[C@H]2O[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL477749
Name EPOXYDON
Phase Preclinical
Structure Type MOL
InChI Key VTLJDPHPVHSVGR-QXRNQMCJSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

156.1
MW (Da)
-1.38
ALogP
4
HBA
2
HBD
70.1
PSA (Ų)
0.46
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C7H8O4
MW 156.14
Aromatic Rings 0
Heavy Atoms 11
NP-Likeness 3.68

Activity Summary

IC50 2 meas. best 5.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 5.24 5.24 5700.0 1
HT-29
CHEMBL384
 IC50 4.85 4.85 14100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 5700.0 nM 5.24 Cytotoxicity against human MCF7 cells after 3 days by sulforhodamine B assay 28409637
HT-29 IC50 = 14100.0 nM 4.85 Cytotoxicity against human HT-29 cells after 3 days by sulforhodamine B assay 28409637

Literature References

PubMed DOI Target Context # Activities
18646829 10.1021/np8002595 Staphylococcus aureus 2
- 10.1021/np50083a013 Colletotrichum acutatum 2
- 10.1021/np50083a013 Penicillium chrysogenum 2
- 10.1021/np50083a013 Aspergillus flavus 2
- 10.1021/np50083a013 Escherichia coli 2
- 10.1021/np50083a013 Agrobacterium tumefaciens 2
- 10.1021/np50083a013 Curtobacterium flaccumfaciens 2
- 10.1021/np50083a013 Pectobacterium carotovorum 2
28409637 10.1021/acs.jnatprod.6b01069 MCF7 1
- 10.1021/np50083a013 Rheum rhabarbarum 1
28409637 10.1021/acs.jnatprod.6b01069 HT-29 1
- 10.1021/np50083a013 Nasturtium officinale 1
- 10.1021/np50083a013 Chenopodium album 1
- 10.1021/np50083a013 Senna obtusifolia 1
- 10.1021/np50083a013 Sorghum halepense 1
- 10.1021/np50083a013 Datura stramonium 1
- 10.1021/np50083a013 Ipomoea 1
- 10.1021/np50083a013 Sida spinosa 1
- 10.1021/np50083a013 Sorghum bicolor 1

Data from ChEMBL 36 via Core Engine