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Compound Detail

CHEMBL466426

DIFENOCONAZOLE
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CC1COC(Cn2cncn2)(c2ccc(Oc3ccc(Cl)cc3)cc2Cl)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL466426
Name DIFENOCONAZOLE
Phase Preclinical
Structure Type MOL
InChI Key BQYJATMQXGBDHF-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

406.3
MW (Da)
4.67
ALogP
6
HBA
0
HBD
58.4
PSA (Ų)
0.62
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C19H17Cl2N3O3
MW 406.27
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.37

Activity Summary

IC50 4 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma cruzi
CHEMBL368
 IC50 8.0 8.0 10.0 1
Trypanosoma brucei
CHEMBL612849
 IC50 4.58 4.535 26230.0 2
Leishmania infantum
CHEMBL612848
 IC50 4.35 4.35 44700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma cruzi IC50 = 10.0 nM 8.0 AntiTrypanosoma cruzi activity IC50 (uM) -
Trypanosoma brucei IC50 = 26230.0 nM 4.58 AntiTrypanosoma brucei activity T. b. rhodesiense IC50 (uM) -
Trypanosoma brucei IC50 = 32450.0 nM 4.49 AntiTrypanosoma brucei activity T. b. brucei IC50 (uM) -
Leishmania infantum IC50 = 44700.0 nM 4.35 AntiLeishmania activity L. infantum (macrophages) IC50 (uM) -

Literature References

PubMed DOI Target Context # Activities
22411909 10.1002/ps.3277 Gaeumannomyces tritici 66
- 10.1016/j.cropro.2006.02.001 Colletotrichum truncatum 45
- 10.1016/j.cropro.2007.04.007 Colletotrichum acutatum 19
- 10.1016/j.cropro.2011.04.004 Ceratobasidium cereale 15
- 10.1016/j.cropro.2005.11.008 Rhizoctonia solani 6
- 10.1016/j.cropro.2006.02.001 Capsicum annuum 2
- 10.6019/CHEMBL3832761 Trypanosoma brucei 2
- 10.1016/j.cropro.2012.07.018 Pestalotiopsis microspora 2
19422214 10.1021/jf900222s Fusarium graminearum 2
19422214 10.1021/jf900222s Fusarium oxysporum 2
19422214 10.1021/jf900222s Botryosphaeria berengeriana 2
19422214 10.1021/jf900222s Mycosphaerella arachidis 2
19422214 10.1021/jf900222s Alternaria solani 2
19406637 10.1016/j.bmcl.2009.04.048 Alternaria solani 1
19406637 10.1016/j.bmcl.2009.04.048 Botryosphaeria berengeriana 1
- 10.6019/CHEMBL4513149 HEK293 1
19406637 10.1016/j.bmcl.2009.04.048 Mycosphaerella arachidis 1
22305934 10.1016/j.bmc.2012.01.019 Alternaria solani 1
22305934 10.1016/j.bmc.2012.01.019 Botrytis cinerea 1
22305934 10.1016/j.bmc.2012.01.019 Fusarium graminearum 1

Data from ChEMBL 36 via Core Engine