Detailed information for compound 2075512

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 566.454 | Formula: C22H24F6N6O5
  • H donors: 3 H acceptors: 7 LogP: 0.64 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.Cc1onc(c1CN1CCn2c(C1)nc(c2)CNc1ccccn1)C
  • InChi: 1S/C18H22N6O.2C2HF3O2/c1-13-16(14(2)25-22-13)11-23-7-8-24-10-15(21-18(24)12-23)9-20-17-5-3-4-6-19-17;2*3-2(4,5)1(6)7/h3-6,10H,7-9,11-12H2,1-2H3,(H,19,20);2*(H,6,7)
  • InChiKey: LLQLKGHIODUKAY-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

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
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0038 0.0142 0.0069
Entamoeba histolytica myb-like DNA-binding domain containing protein 0.0034 0.0113 1
Onchocerca volvulus 0.0018 0 0.5
Mycobacterium ulcerans UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.1446 1 1
Plasmodium vivax glutathione reductase, putative 0.0038 0.0142 0.5
Mycobacterium tuberculosis Probable dehydrogenase 0.0086 0.0482 0.055
Trichomonas vaginalis pc-MYB2, putative 0.0034 0.0113 0.9455
Onchocerca volvulus 0.0018 0 0.5
Echinococcus multilocularis geminin 0.0136 0.0827 1
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.1446 1 0.5
Schistosoma mansoni hypothetical protein 0.0136 0.0827 1
Echinococcus granulosus dna polymerase eta 0.0051 0.0236 0.2858
Entamoeba histolytica myb-like DNA-binding domain containing protein 0.0034 0.0113 1
Onchocerca volvulus Peroxidase homolog 0.0018 0 0.5
Schistosoma mansoni terminal deoxycytidyl transferase 0.0031 0.0094 0.1131
Trypanosoma cruzi trypanothione reductase, putative 0.0038 0.0142 0.3694
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0031 0.0094 0.1131
Treponema pallidum UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.1446 1 0.5
Trichomonas vaginalis r2r3-MYB transcription factor, putative 0.0034 0.0113 0.9455
Leishmania major DNA polymerase eta, putative 0.0051 0.0236 1
Onchocerca volvulus Peroxidase homolog 0.0018 0 0.5
Onchocerca volvulus Dual oxidase homolog 0.0018 0 0.5
Echinococcus granulosus geminin 0.0136 0.0827 1
Loa Loa (eye worm) glutathione reductase 0.0038 0.0142 0.2603
Loa Loa (eye worm) transcription factor SMAD2 0.0096 0.0546 1
Schistosoma mansoni hypothetical protein 0.0136 0.0827 1
Trypanosoma brucei DNA polymerase IV, putative 0.0031 0.0094 0.3199
Echinococcus granulosus thioredoxin glutathione reductase 0.0038 0.0142 0.172
Onchocerca volvulus 0.0018 0 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0031 0.0094 0.3199
Brugia malayi ImpB/MucB/SamB family protein 0.0031 0.0094 0.1712
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0096 0.0549 0.0646
Trichomonas vaginalis C-MYB, putative 0.0034 0.0113 0.9455
Plasmodium falciparum glutathione reductase 0.0038 0.0142 0.5
Trichomonas vaginalis r2r3-MYB transcription factor, putative 0.0034 0.0114 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0031 0.0094 0.043
Plasmodium falciparum thioredoxin reductase 0.0038 0.0142 0.5
Brugia malayi ImpB/MucB/SamB family protein 0.0051 0.0236 0.4325
Trypanosoma brucei DNA polymerase kappa, putative 0.0031 0.0094 0.3199
Toxoplasma gondii thioredoxin reductase 0.0038 0.0142 0.0208
Trypanosoma cruzi DNA polymerase kappa, putative 0.0031 0.0094 0.043
Trypanosoma cruzi DNA polymerase eta, putative 0.0051 0.0236 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0086 0.0482 0.055
Trichomonas vaginalis r2r3-MYB transcription factor, putative 0.0034 0.0113 0.9455
Trichomonas vaginalis MYB, putative 0.0034 0.0114 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0031 0.0094 0.043
Trypanosoma brucei DNA polymerase IV, putative 0.0031 0.0094 0.3199
Echinococcus multilocularis dna polymerase kappa 0.0031 0.0094 0.1131
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0031 0.0094 0.1131
Onchocerca volvulus Peroxidasin homolog 0.0018 0 0.5
Echinococcus multilocularis thioredoxin glutathione reductase 0.0038 0.0142 0.172
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0086 0.0482 0.055
Trypanosoma brucei trypanothione reductase 0.0038 0.0142 0.5518
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0086 0.0482 0.055
Trichomonas vaginalis r2r3-MYB transcription factor, putative 0.0034 0.0113 0.9455
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0031 0.0094 0.043
Mycobacterium tuberculosis Probable oxidoreductase 0.0096 0.0549 0.0646
Mycobacterium tuberculosis Probable reductase 0.0086 0.0482 0.055
Trypanosoma brucei DNA polymerase eta, putative 0.0051 0.0236 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0096 0.0549 0.0101
Mycobacterium leprae PROBABLE UDP-N-ACETYLGLUCOSAMINE 1-CARBOXYVINYLTRANSFERASE MURA 0.1038 0.7146 1
Trichomonas vaginalis pc-MYB2, putative 0.0034 0.0113 0.9455
Echinococcus granulosus dna polymerase kappa 0.0031 0.0094 0.1131
Plasmodium vivax thioredoxin reductase, putative 0.0038 0.0142 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0031 0.0094 0.3199
Brugia malayi Thioredoxin reductase 0.0038 0.0142 0.2603
Leishmania major DNA polymerase kappa, putative 0.0031 0.0094 0.043
Trypanosoma brucei DNA polymerase kappa, putative 0.0031 0.0094 0.3199
Trichomonas vaginalis r2r3-MYB transcription factor, putative 0.0034 0.0113 0.9455
Giardia lamblia Myb 1-like protein 0.0034 0.0114 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0096 0.0546 1
Entamoeba histolytica myb-like DNA-binding domain containing protein 0.0034 0.0113 1
Trichomonas vaginalis r2r3-MYB transcription factor, putative 0.0034 0.0113 0.9455
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0031 0.0094 0.1131
Brugia malayi MH2 domain containing protein 0.0096 0.0546 1
Toxoplasma gondii shikimate dehydrogenase substrate binding domain-containing protein 0.0408 0.2731 1
Onchocerca volvulus Chorion peroxidase homolog 0.0018 0 0.5
Mycobacterium tuberculosis Probable UDP-N-acetylglucosamine 1-carboxyvinyltransferase MurA 0.1038 0.7146 1
Mycobacterium ulcerans 3-phosphoshikimate 1-carboxyvinyltransferase 0.0408 0.2731 0.2662
Trichomonas vaginalis MYB72, putative 0.0034 0.0113 0.9455
Trypanosoma brucei unspecified product 0.0031 0.0094 0.3199
Entamoeba histolytica myb-like DNA-binding domain containing protein 0.0034 0.0113 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0031 0.0094 0.043
Echinococcus multilocularis dna polymerase eta 0.0051 0.0236 0.2858
Trichomonas vaginalis MYB3r3, putative 0.0034 0.0113 0.9455
Leishmania major trypanothione reductase 0.0038 0.0142 0.3694
Entamoeba histolytica myb-like DNA-binding domain containing protein 0.0034 0.0113 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0031 0.0094 0.3199
Onchocerca volvulus Peroxidasin homolog 0.0018 0 0.5
Loa Loa (eye worm) thioredoxin reductase 0.0038 0.0142 0.2603
Schistosoma mansoni DNA polymerase eta 0.0051 0.0236 0.2858
Trypanosoma brucei DNA polymerase IV, putative 0.0031 0.0094 0.3199
Trypanosoma brucei DNA polymerase kappa, putative 0.0031 0.0094 0.3199
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0031 0.0094 0.1712
Trypanosoma brucei DNA polymerase kappa, putative 0.0031 0.0094 0.3199
Trypanosoma brucei DNA polymerase kappa, putative 0.0031 0.0094 0.3199
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0096 0.0549 0.0646
Mycobacterium leprae probable 3-phosphoshikimate 1-carboxyvinyl transferase AroA (5-ENOLPYRUVYLSHIKIMATE-3-PHOSPHATE SYNTHASE) (EPSP SYNTHASE) (EPSPS 0.0408 0.2731 0.3375
Trichomonas vaginalis r2r3-MYB transcription factor, putative 0.0034 0.0114 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0086 0.0482 0.055
Trypanosoma brucei DNA polymerase kappa, putative 0.0031 0.0094 0.3199
Brugia malayi glutathione reductase 0.0038 0.0142 0.2603
Toxoplasma gondii Myb family DNA-binding domain-containing protein 0.0034 0.0114 0.0102
Trichomonas vaginalis C-MYB, putative 0.0034 0.0113 0.9455
Trypanosoma brucei DNA polymerase kappa, putative 0.0031 0.0094 0.3199
Trichomonas vaginalis r2r3-MYB transcription factor, putative 0.0034 0.0113 0.9455
Loa Loa (eye worm) hypothetical protein 0.0051 0.0236 0.4325

Activities

No activities found for this compound.

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

No literature references available for this target.

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