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Compound Detail

CHEMBL230001

AZOXYSTROBIN
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CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL230001
Name AZOXYSTROBIN
Phase Preclinical
Structure Type MOL
InChI Key WFDXOXNFNRHQEC-GHRIWEEISA-N
5
Targets
15
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

403.4
MW (Da)
4.09
ALogP
8
HBA
0
HBD
103.6
PSA (Ų)
0.33
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C22H17N3O5
MW 403.39
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.46

Activity Summary

IC50 12 meas. best 7.52
Ki 3 meas. best 6.69

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 7.52 7.29 30.0 3
Unchecked
CHEMBL612545
 IC50 6.92 6.44 120.0 7
Unchecked
CHEMBL612545
 Ki 6.69 6.61 204.2 2
Cytochrome b
CHEMBL2366425
 Ki 6.53 6.53 297.6 1
Trypanosoma cruzi
CHEMBL368
 IC50 5.49 5.49 3256.0 1
L6
CHEMBL614793
 IC50 4.3 4.3 50320.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 30.0 nM 7.52 Antimalarial activity: Asexual Blood Stage Plasmodium falciparum W2 IC50 (uM) -
Plasmodium falciparum IC50 = 50.0 nM 7.3 Antimalarial activity: Asexual Blood Stage Plasmodium falciparum 3D7 IC50 (uM) -
Plasmodium falciparum IC50 = 90.0 nM 7.05 Antimalarial activity: Asexual Blood Stage Plasmodium falciparum Dd2 IC50 (uM) -
Unchecked IC50 = 120.0 nM 6.92 Inhibition of cytochrome bc1 complex in bovine heart mitochondria by NADH oxidas... 18996700
Unchecked Ki = 204.2 nM 6.69 Competitive inhibition of pig heart Cytochrome b-c1 complex using DBH2 as substr... 21719298
Unchecked IC50 = 291.3 nM 6.54 Non-competitive inhibition of pig heart succinate-cytochrome c reductase (Electr... 21719298
Unchecked IC50 = 290.0 nM 6.54 Inhibition of porcine succinate-cytochrome c reductase using succinate and cytoc... 31980361
Unchecked Ki = 295.1 nM 6.53 Non-competitive inhibition of pig heart succinate-cytochrome c reductase (Electr... 21719298
Cytochrome b Ki = 297.6 nM 6.53 Inhibition of Sus scrofa (pig) heart cytochrome bc1 complex using DBH2 as substr... 19928849
Unchecked IC50 = 434.71 nM 6.36 Competitive inhibition of pig heart Cytochrome b-c1 complex using DBH2 as substr... 21719298
Unchecked IC50 = 527.12 nM 6.28 Competitive inhibition of pig heart Cytochrome b-c1 complex using DBH2 as substr... 21719298
Unchecked IC50 = 530.0 nM 6.28 Inhibition of porcine cytochrome b-c1 complex using DBH2 and cytochrome c as sub... 31980361
Unchecked IC50 = 700.0 nM 6.16 Inhibition of porcine heart Succinate-cytochrome c reductase complex 2 by measur... 32631529
Trypanosoma cruzi IC50 = 3256.0 nM 5.49 DNDI: Inhibition of Chagas Disease parasite Trypanosoma cruzi (Tulahuen LacZ, Cl... -
L6 IC50 = 50320.0 nM 4.3 DNDI: Cytotoxicity against L-6 rat myoblasts from skeletal muscle cells -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/j.cropro.2010.02.012 Zymoseptoria tritici 102
18598043 10.1021/jf800651z Blumeria graminis 17
- 10.1016/j.cropro.2012.07.018 Pestalotiopsis microspora 14
- 10.1016/j.cropro.2006.11.010 Diaporthe ampelina 13
18598043 10.1021/jf800651z Podosphaera fuliginea 12
22933369 10.1002/ps.3386 Pyricularia oryzae 10
21719298 10.1016/j.bmc.2011.06.008 Unchecked 9
- 10.1016/j.cropro.2008.12.004 Rhizoctonia solani 8
- 10.1016/j.cropro.2005.11.008 Rhizoctonia solani 8
20000417 10.1021/jf902410x Phytophthora capsici 7
17696332 10.1021/jm061288r Fusarium oxysporum 7
- 10.1584/jpestics.27.127 Blumeria graminis f. sp. tritici 7
- 10.1016/j.cropro.2005.06.008 Verticillium dahliae 7
17696332 10.1021/jm061288r Fusarium solani 7
17696332 10.1021/jm061288r Fusarium proliferatum 7
18996700 10.1016/j.bmc.2008.10.030 Unchecked 6
- 10.1016/j.cropro.2011.12.015 Macrophomina phaseolina 5
- 10.1016/j.cropro.2006.06.008 Fusarium odoratissimum 5
- 10.1016/j.cropro.2005.06.008 Pseudopyrenochaeta lycopersici 4
15161186 10.1021/jf035213x Fusarium graminearum 4

Data from ChEMBL 36 via Core Engine