Detailed information for compound 81652

Basic information

Technical information
  • TDR Targets ID: 81652
  • Name: 2-(4-chlorophenyl)-N-[(2R,3R)-3-(2,4-difluoro phenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan -2-yl]-3,5-dimethylimidazole-4-carboxamide
  • MW: 500.928 | Formula: C24H23ClF2N6O2
  • H donors: 2 H acceptors: 5 LogP: 3.33 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: Clc1ccc(cc1)c1nc(c(n1C)C(=O)N[C@@H]([C@@](c1ccc(cc1F)F)(Cn1ncnc1)O)C)C
  • InChi: 1S/C24H23ClF2N6O2/c1-14-21(32(3)22(30-14)16-4-6-17(25)7-5-16)23(34)31-15(2)24(35,11-33-13-28-12-29-33)19-9-8-18(26)10-20(19)27/h4-10,12-13,15,35H,11H2,1-3H3,(H,31,34)/t15-,24-/m1/s1
  • InChiKey: FNTXSLCZLGZLMV-OYLFLEFRSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(4-chlorophenyl)-N-[(1R,2R)-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1,2,4-triazol-1-yl)propyl]-3,5-dimethyl-imidazole-4-carboxamide
  • 2-(4-chlorophenyl)-N-[(1R,2R)-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1,2,4-triazol-1-yl)propyl]-3,5-dimethyl-4-imidazolecarboxamide
  • 2-(4-chlorophenyl)-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-3,5-dimethyl-imidazole-4-carboxamide

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
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0011 0.4093 0.4093
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0011 0.4093 0.4093
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0011 0.4093 0.4093
Schistosoma mansoni retinoic acid receptor RXR 0.0011 0.4093 0.4093
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0018 1 0.5
Onchocerca volvulus 0.0011 0.4093 0.5
Onchocerca volvulus Bile acid receptor homolog 0.0011 0.4093 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0011 0.4093 0.4093
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0011 0.4093 0.4093
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0018 1 1
Loa Loa (eye worm) hypothetical protein 0.0011 0.4093 0.4093
Brugia malayi nuclear hormone receptor 0.0011 0.4093 0.4093
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0011 0.4093 0.5
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0011 0.4093 0.4093
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 1 0.5
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0018 1 0.5
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0018 1 0.5
Onchocerca volvulus Protein ultraspiracle homolog 0.0011 0.4093 0.5
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0018 1 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0018 1 0.5
Loa Loa (eye worm) steroid hormone receptor 0.0011 0.4093 0.4093
Schistosoma mansoni RAR-like nuclear receptor 0.0011 0.4093 0.4093
Brugia malayi steroid hormone receptor 0.0011 0.4093 0.4093
Echinococcus granulosus ecdysone induced protein 78C 0.0011 0.4093 0.4093
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0011 0.4093 0.4093
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0011 0.4093 0.4093
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0011 0.4093 0.4093
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0011 0.4093 0.4093
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0011 0.4093 0.4093
Brugia malayi photoreceptor-specific nuclear receptor 0.0011 0.4093 0.4093
Loa Loa (eye worm) hypothetical protein 0.0011 0.4093 0.4093
Schistosoma mansoni nuclear hormone receptor 0.0011 0.4093 0.4093
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0018 1 0.5
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0011 0.4093 0.4093
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0018 1 0.5
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0011 0.4093 0.4093
Schistosoma mansoni steroid hormone receptor ad4bp 0.0011 0.4093 0.4093
Schistosoma mansoni thyroid hormone receptor 0.0011 0.4093 0.4093
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0011 0.4093 0.4093
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0011 0.4093 0.4093
Treponema pallidum exodeoxyribonuclease (exoA) 0.0018 1 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0011 0.4093 0.4093
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0011 0.4093 0.4093
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0011 0.4093 0.4093
Schistosoma mansoni coup transcription factor 0.0011 0.4093 0.4093
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0011 0.4093 0.4093
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0011 0.4093 0.4093
Schistosoma mansoni thyroid hormone receptor 0.0011 0.4093 0.4093
Loa Loa (eye worm) hypothetical protein 0.0011 0.4093 0.4093
Schistosoma mansoni ap endonuclease 0.0018 1 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0011 0.4093 0.4093
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0011 0.4093 0.4093
Toxoplasma gondii exonuclease III APE 0.0018 1 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0011 0.4093 0.4093
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0011 0.4093 0.4093
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0011 0.4093 0.4093
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0011 0.4093 0.4093
Loa Loa (eye worm) hypothetical protein 0.0011 0.4093 0.4093
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0011 0.4093 0.4093
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0018 1 0.5
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0011 0.4093 0.4093
Loa Loa (eye worm) hypothetical protein 0.0011 0.4093 0.4093
Echinococcus granulosus FTZ F1 alpha 0.0011 0.4093 0.4093
Brugia malayi Nuclear hormone receptor-like 1 0.0011 0.4093 0.4093
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0018 1 0.5
Echinococcus multilocularis ecdysone induced protein 78C 0.0011 0.4093 0.4093
Brugia malayi ecdysteroid receptor 0.0011 0.4093 0.4093
Schistosoma mansoni ap endonuclease 0.0018 1 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0011 0.4093 0.4093
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0018 1 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0011 0.4093 0.4093
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0011 0.4093 0.4093
Echinococcus multilocularis thyroid hormone receptor alpha 0.0011 0.4093 0.4093
Loa Loa (eye worm) hypothetical protein 0.0011 0.4093 0.4093
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0011 0.4093 0.4093
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0011 0.4093 0.4093
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0011 0.4093 0.4093
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0011 0.4093 0.4093
Trichomonas vaginalis ap endonuclease, putative 0.0018 1 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0011 0.4093 0.4093
Brugia malayi Steroid receptor seven-up type 2 0.0011 0.4093 0.4093
Loa Loa (eye worm) hypothetical protein 0.0011 0.4093 0.4093
Brugia malayi nuclear receptor NHR-88 0.0011 0.4093 0.4093
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0011 0.4093 0.4093
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0011 0.4093 0.4093
Echinococcus multilocularis FTZ F1 alpha 0.0011 0.4093 0.4093
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0018 1 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0011 0.4093 0.4093
Trichomonas vaginalis ap endonuclease, putative 0.0018 1 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0011 0.4093 0.4093

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 2.6 ug ml-1 The compound was tested in vitro for antifungal activity against 10 yeasts. ChEMBL. 9599236
MIC (functional) = 18 ug ml-1 The compound was tested in vitro for antifungal activity against 6 filamentous fungi. ChEMBL. 9599236
Protection (functional) = 0 % In vivo antifungal activity against murine candidosis model after peroral administration with 0.5 mg/kg at various time intervals.(percent protection for 100% mortality with fluconazole-treated group.) ChEMBL. 9599236
Protection (functional) = 0 % In vivo antifungal activity against murine candidosis model after peroral administration with 0.5 mg/kg at various time intervals.(percent protection for 100% mortality with fluconazole-treated group.) ChEMBL. 9599236
Protection (functional) = 100 % In vivo antifungal activity against murine candidosis model after peroral administration with 0.5 mg/kg at various time intervals.(percent protection for 100% mortality with untreated group) ChEMBL. 9599236
Protection (functional) = 100 % In vivo antifungal activity against murine candidosis model after peroral administration with 0.5 mg/kg at various time intervals.(percent protection for 100% mortality with untreated group) ChEMBL. 9599236

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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