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Compound Detail

CHEMBL513300

DEOXYNIVALENOL
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CC1=C[C@H]2O[C@@H]3[C@H](O)C[C@](C)([C@@]2(CO)[C@H](O)C1=O)[C@]31CO1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL513300
Name DEOXYNIVALENOL
Phase Preclinical
Structure Type MOL
InChI Key LINOMUASTDIRTM-QGRHZQQGSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

296.3
MW (Da)
-0.84
ALogP
6
HBA
3
HBD
99.5
PSA (Ų)
0.55
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 C15H20O6
MW 296.32
Aromatic Rings 0
Heavy Atoms 21
NP-Likeness 3.59

Activity Summary

EC50 1 meas. best 6.0
IC50 1 meas. best 4.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 EC50 6.0 6.0 1010.0 1
COLO 201
CHEMBL4523567
 IC50 4.07 4.07 86000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 EC50 = 1010.0 nM 6.0 Cytotoxicity against human K562 cells by MTT assay 18327910
COLO 201 IC50 = 86000.0 nM 4.07 Antiproliferative activity against human COLO201 cells after 24 hrs by WST-1 ass... 30797671

Literature References

PubMed DOI Target Context # Activities
30797671 10.1016/j.bmcl.2019.02.015 Bipolaris oryzae 3
18327910 10.1021/np070562x Mus musculus 2
19586689 10.1016/j.ejmech.2009.06.012 Saccharomyces cerevisiae 2
17630765 10.1021/jf0709193 Arabidopsis thaliana 2
18327910 10.1021/np070562x K562 1
18327910 10.1021/np070562x ADMET 1
30797671 10.1016/j.bmcl.2019.02.015 COLO 201 1

Data from ChEMBL 36 via Core Engine