Detailed information for compound 81931

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 315.37 | Formula: C16H21N5O2
  • H donors: 3 H acceptors: 4 LogP: 3.83 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=Nc1c(NCCCCCCc2ccccc2)nc(nc1O)N
  • InChi: 1S/C16H21N5O2/c17-16-19-14(13(21-23)15(22)20-16)18-11-7-2-1-4-8-12-9-5-3-6-10-12/h3,5-6,9-10H,1-2,4,7-8,11H2,(H4,17,18,19,20,22)
  • InChiKey: LBRALNUQXRSPMK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli 7,8-dihydropteroate synthase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium knowlesi hydroxymethyldihydropterin pyrophosphokinase-dihydropteroate synthase, putative Get druggable targets OG5_128803 All targets in OG5_128803
Plasmodium yoelii dihydropteroate synthase, putative Get druggable targets OG5_128803 All targets in OG5_128803
Plasmodium yoelii hypothetical protein Get druggable targets OG5_128803 All targets in OG5_128803
Plasmodium falciparum hydroxymethyldihydropterin pyrophosphokinase-dihydropteroate synthase Get druggable targets OG5_128803 All targets in OG5_128803
Candida albicans likely pterin binding enzyme similar to S. cerevisiae FOL1 (YNL256W) involved in folic acid and derivative biosynthesis Get druggable targets OG5_128803 All targets in OG5_128803
Chlamydia trachomatis bifunctional 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase/dihydropteroate synthase Get druggable targets OG5_128803 All targets in OG5_128803
Neospora caninum Dihydropteroate synthase, related Get druggable targets OG5_128803 All targets in OG5_128803
Mycobacterium ulcerans dihydropteroate synthase 1 FolP1 Get druggable targets OG5_128803 All targets in OG5_128803
Mycobacterium leprae Probable dihydropteroate synthase 1 FolP1 (DHPS 1) (dihydropteroate pyrophosphorylase 1) (dihydropteroate dipyrophosphorylase 1) Get druggable targets OG5_128803 All targets in OG5_128803
Plasmodium berghei hydroxymethyldihydropterin pyrophosphokinase-dihydropteroate synthase, putative Get druggable targets OG5_128803 All targets in OG5_128803
Candida albicans likely pterin binding enzyme similar to S. cerevisiae FOL1 (YNL256W) involved in folic acid and derivative biosynthesis Get druggable targets OG5_128803 All targets in OG5_128803
Mycobacterium tuberculosis Dihydropteroate synthase 1 FolP (DHPS 1) (dihydropteroate pyrophosphorylase 1) (dihydropteroate diphosphorylase 1) Get druggable targets OG5_128803 All targets in OG5_128803
Plasmodium vivax hydroxymethylpterin pyrophosphokinase-dihydropteroate synthetase, putative Get druggable targets OG5_128803 All targets in OG5_128803
Toxoplasma gondii dihydropteroate synthase Get druggable targets OG5_128803 All targets in OG5_128803
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
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0011 0.0175 0.2798
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0008 0.0095 0.0216
Brugia malayi exodeoxyribonuclease III family protein 0.0019 0.0394 1
Echinococcus granulosus FTZ F1 alpha 0.0008 0.0095 0.0216
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0008 0.0095 0.2416
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0.0394 0.5
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0008 0.0095 0.2416
Echinococcus multilocularis multidrug resistance protein 1 0.0011 0.0175 0.0398
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0011 0.0175 0.2798
Onchocerca volvulus 0.0011 0.0175 1
Echinococcus granulosus ecdysone induced protein 78C 0.0008 0.0095 0.0216
Schistosoma mansoni retinoic acid receptor RXR 0.0008 0.0095 0.0216
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0011 0.0175 0.0398
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0008 0.0095 0.2416
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0008 0.0095 0.0216
Echinococcus granulosus 5'partial|ATP binding cassette sub family B 0.001 0.0172 0.0391
Echinococcus granulosus multidrug resistance protein 1 0.0007 0.009 0.0204
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0011 0.0175 0.2798
Schistosoma mansoni steroid hormone receptor ad4bp 0.0008 0.0095 0.0216
Brugia malayi ABC transporter family protein 0.0011 0.0175 0.4444
Loa Loa (eye worm) hypothetical protein 0.001 0.0172 0.4366
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0008 0.0095 0.2416
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0011 0.0175 0.2798
Trichomonas vaginalis ABC transporter, half transporter, putative 0.0011 0.0175 0.2798
Schistosoma mansoni thyroid hormone receptor 0.0008 0.0095 0.0216
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.0394 0.0223
Loa Loa (eye worm) hypothetical protein 0.0008 0.0095 0.2416
Schistosoma mansoni smdr2 0.0011 0.0175 0.0398
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0008 0.0095 0.0216
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0008 0.0095 0.2416
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0011 0.0175 0.0398
Trichomonas vaginalis ABC transporter, putative 0.0011 0.0175 0.2798
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0011 0.0175 0.2798
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.0394 0.0223
Loa Loa (eye worm) hypothetical protein 0.0008 0.0095 0.2416
Loa Loa (eye worm) hypothetical protein 0.0008 0.0095 0.2416
Schistosoma mansoni hypothetical protein 0.0168 0.4404 1
Trichomonas vaginalis abcb9, putative 0.0011 0.0175 0.2798
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0008 0.0095 0.2416
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0008 0.0095 0.0216
Mycobacterium ulcerans dihydropteroate synthase 2 FolP2 0.0139 0.3617 0.3355
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0011 0.0175 0.2798
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0008 0.0095 0.2416
Echinococcus multilocularis FTZ F1 alpha 0.0008 0.0095 0.0216
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0011 0.0175 0.2798
Loa Loa (eye worm) hypothetical protein 0.0008 0.0095 0.2416
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0008 0.0095 0.2416
Brugia malayi ecdysteroid receptor 0.0008 0.0095 0.2416
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0008 0.0095 0.0216
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0011 0.0175 0.2798
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0011 0.0175 0.2798
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0011 0.0175 0.0398
Loa Loa (eye worm) steroid hormone receptor 0.0008 0.0095 0.2416
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0019 0.0394 0.5
Schistosoma mansoni multidrug resistance protein 0.0011 0.0175 0.0398
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0008 0.0095 0.2416
Mycobacterium tuberculosis Dihydropteroate synthase 2 FolP2 (DHPS 2) (dihydropteroate pyrophosphorylase 2) 0.0139 0.3617 0.3503
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0008 0.0095 0.0216
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0008 0.0095 0.0216
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0008 0.0095 0.0216
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0008 0.0095 0.0216
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0011 0.0175 0.2798
Loa Loa (eye worm) hypothetical protein 0.0008 0.0095 0.2416
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0011 0.0175 0.0398
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0008 0.0095 0.2416
Schistosoma mansoni RAR-like nuclear receptor 0.0008 0.0095 0.0216
Schistosoma mansoni multidrug resistance protein 0.0011 0.0175 0.0398
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0011 0.0175 0.0398
Leishmania major methionine synthase, putative 0.0139 0.3617 1
Loa Loa (eye worm) hypothetical protein 0.0008 0.0095 0.2416
Loa Loa (eye worm) multidrug resistance protein 3 0.0011 0.0175 0.4444
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0008 0.0095 0.0216
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0019 0.0394 0.0223
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0008 0.0095 0.2416
Mycobacterium ulcerans B12-dependent methionine synthase 0.0139 0.3617 0.3355
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0019 0.0394 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0008 0.0095 0.2416
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0008 0.0095 0.2416
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0008 0.0095 0.0216
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0008 0.0095 0.0216
Schistosoma mansoni hypothetical protein 0.0168 0.4404 1
Brugia malayi steroid hormone receptor 0.0008 0.0095 0.2416
Toxoplasma gondii exonuclease III APE 0.0019 0.0394 0.0223
Echinococcus multilocularis geminin 0.0168 0.4404 1
Toxoplasma gondii dihydropteroate synthase 0.0377 1 1
Mycobacterium tuberculosis Dihydropteroate synthase 1 FolP (DHPS 1) (dihydropteroate pyrophosphorylase 1) (dihydropteroate diphosphorylase 1) 0.0377 1 1
Loa Loa (eye worm) ATP-binding cassette sub-family B member 2 0.0011 0.0175 0.4444
Loa Loa (eye worm) hypothetical protein 0.0008 0.0095 0.2416
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0008 0.0095 0.0216
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0008 0.0095 0.2416
Trichomonas vaginalis abcb9, putative 0.0011 0.0175 0.2798
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0019 0.0394 0.5
Echinococcus granulosus multidrug resistance protein 1 0.0011 0.0175 0.0398
Mycobacterium leprae Probable dihydropteroate synthase 1 FolP1 (DHPS 1) (dihydropteroate pyrophosphorylase 1) (dihydropteroate dipyrophosphorylase 1) 0.0377 1 1
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0011 0.0175 0.0398
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0011 0.0175 0.2798
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0019 0.0394 0.5
Trichomonas vaginalis taga, putative 0.0011 0.0175 0.2798
Plasmodium vivax hydroxymethylpterin pyrophosphokinase-dihydropteroate synthetase, putative 0.0377 1 1
Trichomonas vaginalis abcb9, putative 0.0011 0.0175 0.2798
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0011 0.0175 0.2798
Echinococcus granulosus multidrug resistance protein 1 0.0011 0.0175 0.0398
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0008 0.0095 0.2416
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0011 0.0175 0.2798
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0008 0.0095 0.0216
Echinococcus granulosus geminin 0.0168 0.4404 1
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0019 0.0394 0.0895
Schistosoma mansoni ap endonuclease 0.0019 0.0394 0.0895
Echinococcus multilocularis ATP binding cassette sub family B 0.001 0.0172 0.0391
Schistosoma mansoni nuclear hormone receptor 0.0008 0.0095 0.0216
Trichomonas vaginalis ap endonuclease, putative 0.0019 0.0394 1
Trichomonas vaginalis ABC transporter, half transporter, putative 0.0011 0.0175 0.2798
Schistosoma mansoni multidrug resistance protein 0.0011 0.0175 0.0398
Schistosoma mansoni coup transcription factor 0.0008 0.0095 0.0216
Brugia malayi photoreceptor-specific nuclear receptor 0.0008 0.0095 0.2416
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0008 0.0095 0.2416
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0011 0.0175 0.2798
Echinococcus granulosus multidrug resistance protein 1 0.0007 0.009 0.0204
Echinococcus multilocularis multidrug resistance protein 1 0.0007 0.009 0.0204
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0019 0.0394 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0008 0.0095 0.2416
Brugia malayi nuclear receptor NHR-88 0.0008 0.0095 0.2416
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0011 0.0175 0.0398
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0011 0.0175 0.2798
Loa Loa (eye worm) hypothetical protein 0.0011 0.0175 0.4444
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0011 0.0175 0.0398
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0008 0.0095 0.0216
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0008 0.0095 0.0216
Mycobacterium ulcerans dihydropteroate synthase 1 FolP1 0.0377 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0008 0.0095 0.0216
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0008 0.0095 0.0216
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0011 0.0175 0.0398
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0008 0.0095 0.2416
Plasmodium falciparum hydroxymethyldihydropterin pyrophosphokinase-dihydropteroate synthase 0.0377 1 1
Trichomonas vaginalis ABC transporter, putative 0.0011 0.0175 0.2798
Trichomonas vaginalis ABC transporter, putative 0.0011 0.0175 0.2798
Schistosoma mansoni ap endonuclease 0.0019 0.0394 0.0895
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0011 0.0175 0.2798
Trichomonas vaginalis ap endonuclease, putative 0.0019 0.0394 1
Schistosoma mansoni thyroid hormone receptor 0.0008 0.0095 0.0216
Echinococcus multilocularis multidrug resistance protein 1 0.0011 0.0175 0.0398
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0011 0.0175 0.2798
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0019 0.0394 0.0895
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0011 0.0175 0.2798
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0011 0.0175 0.2798
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0.0394 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0008 0.0095 0.2416
Trichomonas vaginalis ABC transporter, putative 0.0011 0.0175 0.2798
Brugia malayi Nuclear hormone receptor-like 1 0.0008 0.0095 0.2416
Loa Loa (eye worm) hypothetical protein 0.0011 0.0175 0.4444
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0008 0.0095 0.2416
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0019 0.0394 0.5
Echinococcus multilocularis thyroid hormone receptor alpha 0.0008 0.0095 0.0216
Brugia malayi multidrug resistance protein 3 0.0011 0.0175 0.4444
Loa Loa (eye worm) hypothetical protein 0.0008 0.0095 0.2416
Echinococcus multilocularis ecdysone induced protein 78C 0.0008 0.0095 0.0216
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0019 0.0394 0.0636
Echinococcus granulosus multidrug resistance protein 1 0.0011 0.0175 0.0398
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0011 0.0175 0.2798
Brugia malayi nuclear hormone receptor 0.0008 0.0095 0.2416
Brugia malayi Steroid receptor seven-up type 2 0.0008 0.0095 0.2416
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0008 0.0095 0.0216

Activities

Activity type Activity value Assay description Source Reference
I50 (binding) = 9 uM In vitro inhibition of dihydropteroate synthase from Escherichia coli. ChEMBL. 3906132
IC50 (binding) = 9 uM In vitro inhibition of dihydropteroate synthase from Escherichia coli. ChEMBL. 3906132

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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