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Compound Detail

CHEMBL1214684

EPOXYAZADIRADIONE
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CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)C(=O)[C@H]4O[C@]43[C@@]21C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1214684
Name EPOXYAZADIRADIONE
Phase Preclinical
Structure Type MOL
InChI Key NEYCGDYQBQONFC-GGPFZBFUSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

466.6
MW (Da)
4.63
ALogP
6
HBA
0
HBD
86.1
PSA (Ų)
0.47
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C28H34O6
MW 466.57
Aromatic Rings 1
Heavy Atoms 34
NP-Likeness 3.32

Activity Summary

IC50 9 meas. best 5.67

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 5.67 5.5575 2160.0 4
Macrophage migration inhibitory factor
CHEMBL2085
 IC50 5.22 5.205 6000.0 2
HL-60
CHEMBL383
 IC50 5.03 5.03 9300.0 1
Macrophage migration inhibitory factor homologue
CHEMBL2176864
 IC50 5.0 5.0 10000.0 1
SK-BR-3
CHEMBL613834
 IC50 4.91 4.91 12300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 2160.0 nM 5.67 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum W2 a... 20669933
Plasmodium falciparum IC50 = 2900.0 nM 5.54 Anti-plasmodial activity against chloroquine-sensitive Plasmodium falciparum 3D7... 28419927
Plasmodium falciparum IC50 = 2900.0 nM 5.54 Anti-plasmodial activity against chloroquine-resistant Plasmodium falciparum Dd2... 28419927
Plasmodium falciparum IC50 = 3300.0 nM 5.48 Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum D10 ... 20669933
Macrophage migration inhibitory factor IC50 = 6000.0 nM 5.22 Inhibition of human MIF 23067344
Macrophage migration inhibitory factor IC50 = 6400.0 nM 5.19 Inhibition of recombinant human MIF expressed in Escherichia coli BL21(DE3) usin... 29812929
HL-60 IC50 = 9300.0 nM 5.03 Cytotoxicity against human HL60 cells assessed as cell viability after 48 hrs by... 21381696
Macrophage migration inhibitory factor homologue IC50 = 10000.0 nM 5.0 Inhibition of recombinant Plasmodium falciparum MIF expressed in Escherichia col... 23067344
SK-BR-3 IC50 = 12300.0 nM 4.91 Cytotoxicity against human SK-BR-3 cells assessed as cell viability after 48 hrs... 21381696

Literature References

PubMed DOI Target Context # Activities
- 10.1271/bbb.56.1835 Reticulitermes speratus 4
20669933 10.1021/np100325q Plasmodium falciparum 2
21381696 10.1021/np100783k NON-PROTEIN TARGET 2
28419927 10.1016/j.ejmech.2017.04.016 Plasmodium falciparum 2
29812929 10.1021/acs.jmedchem.8b00589 Macrophage migration inhibitory factor 1
28419927 10.1016/j.ejmech.2017.04.016 IMR-32 1
28419927 10.1016/j.ejmech.2017.04.016 MDA-MB-231 1
28419927 10.1016/j.ejmech.2017.04.016 PANC-1 1
28419927 10.1016/j.ejmech.2017.04.016 SiHa 1
27317644 10.1016/j.bmcl.2016.05.076 Calvarial osteoblast 1
12137465 10.1021/jf025534t Spodoptera litura 1
- 10.1016/S0040-4020(98)00939-9 Spodoptera littoralis 1
22280816 10.1016/j.ejmech.2011.12.029 Mycobacterium tuberculosis 1
23067344 10.1021/jm301269s Macrophage migration inhibitory factor homologue 1
23067344 10.1021/jm301269s Macrophage migration inhibitory factor 1
21381696 10.1021/np100783k A549 1
21381696 10.1021/np100783k SK-BR-3 1
21381696 10.1021/np100783k HL-60 1

Data from ChEMBL 36 via Core Engine