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Compound Detail

CHEMBL520897

TRIADIMEFON
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CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1cncn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL520897
Name TRIADIMEFON
Phase Preclinical
Structure Type MOL
InChI Key WURBVZBTWMNKQT-UHFFFAOYSA-N
7
Targets
10
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

293.8
MW (Da)
3.12
ALogP
5
HBA
0
HBD
57.0
PSA (Ų)
0.87
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C14H16ClN3O2
MW 293.75
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.82

Activity Summary

EC50 6 meas. best 4.85
Kd 3 meas. best 6.38
IC50 1 meas. best 5.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 14alpha-demethylase
CHEMBL2366401
 Kd 6.38 6.19 420.0 2
Unchecked
CHEMBL612545
 Kd 6.03 6.03 935.5 1
Cytochrome P450 3A4
CHEMBL340
 IC50 5.03 5.03 9289.7 1
Rhizoctonia solani
CHEMBL613272
 EC50 4.85 4.85 14000.0 1
Colletotrichum gossypii
CHEMBL2367297
 EC50 4.72 4.72 19000.0 1
Fusarium oxysporum
CHEMBL612648
 EC50 4.4 4.4 40000.0 1
Botrytis cinerea
CHEMBL612399
 EC50 4.39 4.39 41000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 14alpha-demethylase Kd = 420.0 nM 6.38 Binding affinity to Penicillium digitatum recombinant N-terminal-His6 tagged CYP... 20824690
Unchecked Kd = 935.5 nM 6.03 Binding affinity to Penicillium digitatum CYP51 expressed in Escherichia coli by... 19329311
Cytochrome P450 14alpha-demethylase Kd = 990.0 nM 6.0 Binding affinity to Penicillium digitatum CYP51 expressed in Escherichia coli BL... 19572650
Cytochrome P450 3A4 IC50 = 9289.66 nM 5.03 Inhibition of CYP3A4 19128860
Rhizoctonia solani EC50 = 14000.0 nM 4.85 In vitro fungicidal activity against Rhizoctonia solani assessed as mycelial gro... 18998696
Colletotrichum gossypii EC50 = 19000.0 nM 4.72 In vitro fungicidal activity against Colletotrichum gossypii assessed as mycelia... 18998696
Fusarium oxysporum EC50 = 40000.0 nM 4.4 In vitro fungicidal activity against Fusarium oxysporum assessed as mycelial gro... 18998696
Botrytis cinerea EC50 = 41000.0 nM 4.39 In vitro fungicidal activity against Botryotinia fuckeliana assessed as mycelial... 18998696

Literature References

PubMed DOI Target Context # Activities
- 10.1584/jpestics.16.271 Podosphaera fuliginea 11
- 10.1584/jpestics.27.127 Blumeria graminis f. sp. tritici 7
- 10.1584/jpestics.27.118 Blumeria graminis 7
23350742 10.1021/jf305355u Penicillium digitatum 6
- 10.1584/jpestics.27.127 Podosphaera fuliginea 4
18998696 10.1021/jf8026843 Fusarium oxysporum 3
18998696 10.1021/jf8026843 Colletotrichum gossypii 3
18998696 10.1021/jf8026843 Dothiorella gregaria 3
18998696 10.1021/jf8026843 Botrytis cinerea 3
18998696 10.1021/jf8026843 Fusarium graminearum 3
18998696 10.1021/jf8026843 Rhizoctonia solani 3
21802177 10.1016/j.ejmech.2011.07.008 Fusarium verticillioides 2
19572650 10.1021/jf901554x Penicillium digitatum 2
19572650 10.1021/jf901554x Cytochrome P450 14alpha-demethylase 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
21802177 10.1016/j.ejmech.2011.07.008 Sclerotinia sclerotiorum 2
21802177 10.1016/j.ejmech.2011.07.008 Bipolaris sorokiniana 2
21802177 10.1016/j.ejmech.2011.07.008 Fusarium oxysporum 2
21802177 10.1016/j.ejmech.2011.07.008 Rhizoctonia solani 2
- 10.1584/jpestics.24.149 Blumeria graminis f. sp. tritici 2

Data from ChEMBL 36 via Core Engine