Detailed information for compound 435697

Basic information

Technical information
  • TDR Targets ID: 435697
  • Name: 2-(2,4-difluorophenyl)-1-[4-(2-fluoro-4-nitro phenyl)piperazin-1-yl]-3-(1,2,4-triazol-1-yl) propan-2-ol
  • MW: 462.425 | Formula: C21H21F3N6O3
  • H donors: 1 H acceptors: 5 LogP: 2.36 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(c(c1)F)C(Cn1cncn1)(CN1CCN(CC1)c1ccc(cc1F)[N+](=O)[O-])O
  • InChi: 1S/C21H21F3N6O3/c22-15-1-3-17(18(23)9-15)21(31,12-29-14-25-13-26-29)11-27-5-7-28(8-6-27)20-4-2-16(30(32)33)10-19(20)24/h1-4,9-10,13-14,31H,5-8,11-12H2
  • InChiKey: JCCNRANFDZZDRN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(2,4-difluorophenyl)-1-[4-(2-fluoro-4-nitro-phenyl)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
  • 2-(2,4-difluorophenyl)-1-[4-(2-fluoro-4-nitrophenyl)-1-piperazinyl]-3-(1,2,4-triazol-1-yl)-2-propanol
  • 2-(2,4-difluorophenyl)-1-[4-(2-fluoro-4-nitro-phenyl)piperazino]-3-(1,2,4-triazol-1-yl)propan-2-ol

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis isocitrate dehydrogenase 0.0015 0.0427 0.0427
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0026 0.214 0.214
Loa Loa (eye worm) latrophilin receptor protein 2 0.0015 0.0423 0.0423
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0077 1 1
Brugia malayi TAR-binding protein 0.0062 0.7721 0.767
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0015 0.0427 0.5
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0015 0.0427 0.0427
Brugia malayi Latrophilin receptor protein 2 0.0015 0.0423 0.0208
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.005 0.5867 1
Loa Loa (eye worm) RNA binding protein 0.0062 0.7721 0.7721
Loa Loa (eye worm) hypothetical protein 0.0015 0.0423 0.0423
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0077 1 1
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0026 0.2137 0.1786
Echinococcus multilocularis peptidase Clp (S14 family) 0.005 0.5867 0.5867
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0014 0.022 0.022
Echinococcus multilocularis lamin dm0 0.0026 0.214 0.214
Loa Loa (eye worm) TAR-binding protein 0.0062 0.7721 0.7721
Schistosoma mansoni lamin 0.0026 0.214 0.1793
Loa Loa (eye worm) hypothetical protein 0.0026 0.214 0.214
Brugia malayi RNA binding protein 0.0062 0.7721 0.767
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0015 0.0427 0.5
Loa Loa (eye worm) hypothetical protein 0.0049 0.5651 0.5651
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0077 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0077 1 1
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0077 1 1
Brugia malayi RNA recognition motif domain containing protein 0.0062 0.7721 0.767
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0015 0.0427 0.0004
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.005 0.5867 0.4744
Echinococcus granulosus lamin dm0 0.0026 0.214 0.214
Loa Loa (eye worm) hypothetical protein 0.0033 0.3231 0.3231
Schistosoma mansoni peptidase Clp (S14 family) 0.0077 1 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.5651 0.5553
Echinococcus multilocularis lamin 0.0026 0.214 0.214
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0077 1 1
Echinococcus granulosus peptidase Clp S14 family 0.005 0.5867 0.5867
Onchocerca volvulus 0.0026 0.214 0.5
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0015 0.0427 0.5
Schistosoma mansoni intermediate filament proteins 0.0026 0.214 0.1793
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0015 0.0423 0.0208
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.5651 0.5553
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.5651 0.5651
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0077 1 0.5
Schistosoma mansoni lamin 0.0026 0.214 0.1793
Echinococcus multilocularis GPCR, family 2 0.0015 0.0423 0.0423
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0077 1 1
Schistosoma mansoni tar DNA-binding protein 0.0062 0.7721 0.762
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0015 0.0423 0.0423
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0015 0.0427 0.0427
Schistosoma mansoni hypothetical protein 0.0033 0.3231 0.2932
Toxoplasma gondii hypothetical protein 0.0026 0.2137 0.1786
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0077 1 0.5
Brugia malayi isocitrate dehydrogenase 0.0015 0.0427 0.0212
Brugia malayi intermediate filament protein 0.0026 0.214 0.1964
Loa Loa (eye worm) isocitrate dehydrogenase 0.0015 0.0427 0.0427
Echinococcus granulosus lamin 0.0026 0.214 0.214
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0015 0.0423 0.0423
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0015 0.0427 0.5
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0015 0.0423 0.0423
Schistosoma mansoni tar DNA-binding protein 0.0062 0.7721 0.762
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0015 0.0427 0.5
Echinococcus granulosus intermediate filament protein 0.0026 0.214 0.214
Schistosoma mansoni tar DNA-binding protein 0.0062 0.7721 0.762
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0015 0.0423 0.0423
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.005 0.5867 1
Schistosoma mansoni tar DNA-binding protein 0.0062 0.7721 0.762
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0015 0.0427 0.0427
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0015 0.0427 0.0427
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0015 0.0427 0.0427
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.3231 0.3079
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0077 1 1
Brugia malayi Intermediate filament tail domain containing protein 0.0026 0.214 0.1964
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0077 1 1
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0077 1 0.5
Schistosoma mansoni tar DNA-binding protein 0.0062 0.7721 0.762
Echinococcus multilocularis tar DNA binding protein 0.0062 0.7721 0.7721
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0062 0.7721 0.7721
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0077 1 1
Brugia malayi Isocitrate dehydrogenase 0.0015 0.0427 0.0212
Loa Loa (eye worm) hypothetical protein 0.0026 0.2065 0.2065
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0077 1 0.5
Onchocerca volvulus 0.0026 0.214 0.5
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0026 0.2137 0.1786
Echinococcus granulosus tar DNA binding protein 0.0062 0.7721 0.7721
Loa Loa (eye worm) intermediate filament protein 0.0026 0.214 0.214
Echinococcus granulosus GPCR family 2 0.0015 0.0423 0.0423
Echinococcus multilocularis musashi 0.0026 0.214 0.214

Activities

Activity type Activity value Assay description Source Reference
MIC80 (functional) = 0.0039 ug ml-1 Antifungal activity against Candida parapsilosis ATCC 0306392 after 7 days by microbroth dilution method ChEMBL. 17335940
MIC80 (functional) = 0.0152 ug ml-1 Antifungal activity against Candida albicans ATCC Y0109 after 24 hrs by microbroth dilution method ChEMBL. 17335940
MIC80 (functional) = 0.0152 ug ml-1 Antifungal activity against Candida tropicalis after 7 days by microbroth dilution method ChEMBL. 17335940
MIC80 (functional) = 0.0152 ug ml-1 Antifungal activity against Cryptococcus neoformans ATCC BLS108 after 72 hrs by microbroth dilution method ChEMBL. 17335940
MIC80 (functional) = 0.0152 ug ml-1 Antifungal activity against Trichophyton rubrum after 7 days by microbroth dilution method ChEMBL. 17335940
MIC80 (functional) = 0.0152 ug ml-1 Antifungal activity against Microsporum gypseum after 7 days by microbroth dilution method ChEMBL. 17335940
MIC80 (functional) = 0.0152 ug ml-1 Antifungal activity against Candida albicans ATCC Y0109 after 24 hrs by microbroth dilution method ChEMBL. 17335940
MIC80 (functional) = 0.0152 ug ml-1 Antifungal activity against Cryptococcus neoformans ATCC BLS108 after 72 hrs by microbroth dilution method ChEMBL. 17335940
MIC80 (functional) = 0.0625 ug ml-1 Antifungal activity against Fonsecaea compacta after 7 days by microbroth dilution method ChEMBL. 17335940
MIC80 (functional) = 1 ug ml-1 Antifungal activity against Aspergillus fumigatus after 7 days by microbroth dilution method ChEMBL. 17335940

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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