Detailed information for compound 422453

Basic information

Technical information
  • TDR Targets ID: 422453
  • Name: 1-[5-(2,4-dichloro-5-fluorophenyl)-3-(3,4-dim ethoxyphenyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(2 ,4-dichlorophenoxy)ethanone
  • MW: 588.239 | Formula: C25H19Cl4FN2O5
  • H donors: 1 H acceptors: 2 LogP: 6.74 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc(cc1OC)C1=NN(C(C1)(O)c1cc(F)c(cc1Cl)Cl)C(=O)COc1ccc(cc1Cl)Cl
  • InChi: 1S/C25H19Cl4FN2O5/c1-35-22-5-3-13(7-23(22)36-2)20-11-25(34,15-9-19(30)17(28)10-16(15)27)32(31-20)24(33)12-37-21-6-4-14(26)8-18(21)29/h3-10,34H,11-12H2,1-2H3
  • InChiKey: LBPQFXZYCZENDU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[5-(2,4-dichloro-5-fluoro-phenyl)-3-(3,4-dimethoxyphenyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(2,4-dichlorophenoxy)ethanone
  • 1-[5-(2,4-dichloro-5-fluoro-phenyl)-3-(3,4-dimethoxyphenyl)-5-hydroxy-2-pyrazolin-1-yl]-2-(2,4-dichlorophenoxy)ethanone

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
Trypanosoma brucei pteridine reductase 1 0.0026 0 0.5
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) 0.0383 1 1
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase 0.0383 1 1
Brugia malayi Voltage-gated calcium channel, T-type, alpha subunit. C. elegans cca-1 ortholog 0.0355 0.9215 1
Plasmodium vivax enoyl-acyl carrier protein reductase 0.0383 1 1
Trichomonas vaginalis hypothetical protein 0.0383 1 1
Echinococcus granulosus 3 oxoacyl acyl carrier protein reductase 0.0026 0 0.5
Leishmania major dehydrogenase/oxidoreductase-like protein 0.0026 0 0.5
Onchocerca volvulus 0.0026 0 0.5
Trypanosoma cruzi oxidoreductase-like protein, putative 0.0026 0 0.5
Leishmania major 3-oxoacyl-ACP reductase, putative 0.0026 0 0.5
Trypanosoma brucei beta-ketoacyl-ACP reductase 0.0026 0 0.5
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) 0.0383 1 1
Leishmania major oxidoreductase-like protein 0.0026 0 0.5
Onchocerca volvulus 0.0026 0 0.5
Schistosoma mansoni 3-oxoacyl-[ACP] reductase 0.0026 0 0.5
Trypanosoma cruzi beta-ketoacyl-ACP reductase 0.0026 0 0.5
Trypanosoma cruzi beta-ketoacyl-ACP reductase 0.0026 0 0.5
Plasmodium falciparum enoyl-acyl carrier reductase 0.0383 1 1
Entamoeba histolytica 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0026 0 0.5
Schistosoma mansoni dihydropteridine reductase 0.0026 0 0.5
Toxoplasma gondii enoyl-acyl carrier reductase ENR 0.0383 1 1
Loa Loa (eye worm) hypothetical protein 0.0355 0.9215 1
Leishmania major dehydrogenase/oxidoreductase-like protein 0.0026 0 0.5
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase 0.0383 1 1
Trypanosoma brucei oxidoreductase-like protein 0.0026 0 0.5
Echinococcus multilocularis 3 oxoacyl acyl carrier protein reductase 0.0026 0 0.5
Leishmania major pteridine reductase 1 0.0026 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IZ (functional) = 9 mm Antibacterial activity against Escherichia coli ATCC 25922 after 24 hrs by disc diffusion method ChEMBL. 17007964
IZ (functional) = 9 mm Antibacterial activity against Escherichia coli ATCC 25922 after 24 hrs by disc diffusion method ChEMBL. 17007964
IZ (functional) = 12 mm Antifungal activity against Penicillium marneffei after 3 to 4 days by serial plate dilution method ChEMBL. 17007964
IZ (functional) = 14 mm Antifungal activity against Aspergillus fumigatus NCIM no. 902 after 3 to 4 days by serial plate dilution method ChEMBL. 17007964
MIC (functional) = 12.5 ug ml-1 Antifungal activity against Aspergillus fumigatus NCIM no. 902 after 3 to 4 days by serial plate dilution method ChEMBL. 17007964
MIC (functional) = 25 ug ml-1 Antibacterial activity against Escherichia coli ATCC 25922 after 24 hrs by disc diffusion method ChEMBL. 17007964
MIC (functional) = 25 ug ml-1 Antifungal activity against Penicillium marneffei after 3 to 4 days by serial plate dilution method ChEMBL. 17007964
MIC (functional) = 25 ug ml-1 Antibacterial activity against Escherichia coli ATCC 25922 after 24 hrs by disc diffusion method ChEMBL. 17007964
MIC (functional) > 100 ug ml-1 Antibacterial activity against Pseudomonas aeruginosa ATCC 27853 after 24 hrs by disc diffusion method ChEMBL. 17007964
MIC (functional) > 100 ug ml-1 Antibacterial activity against Streptococcus pyogenes after 24 hrs by disc diffusion method ChEMBL. 17007964
MIC (functional) > 100 ug ml-1 Antibacterial activity against Klebsiella pneumoniae after 24 hrs by disc diffusion method ChEMBL. 17007964
MIC (functional) > 100 ug ml-1 Antibacterial activity against Staphylococcus aureus ATCC 25923 after 24 hrs by disc diffusion method ChEMBL. 17007964
MIC (functional) > 100 ug ml-1 Antifungal activity against Candida albicans NCIM no. 300 after 3 to 4 days by serial plate dilution method ChEMBL. 17007964
MIC (functional) > 100 ug ml-1 Antifungal activity against Aspergillus flavus NCIM no. 524 after 3 to 4 days by serial plate dilution method ChEMBL. 17007964
MIC (functional) > 100 ug ml-1 Antifungal activity against Trichophyton mentagrophytes after 3 to 4 days by serial plate dilution method ChEMBL. 17007964
MIC (functional) > 100 ug ml-1 Antifungal activity against Candida albicans NCIM no. 300 after 3 to 4 days by serial plate dilution method ChEMBL. 17007964

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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