Detailed information for compound 66335

Basic information

Technical information
  • TDR Targets ID: 66335
  • Name: 3-(5-Amino-7-Hydroxy-[1,2,3]Triazolo[4,5-D]Py rimidin-2-Yl)-N-(3,5-Dichlorobenzyl)-Benzamid e
  • MW: 430.248 | Formula: C18H13Cl2N7O2
  • H donors: 3 H acceptors: 6 LogP: 3.6 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1cc(CNC(=O)c2cccc(c2)n2nc3c(n2)nc(nc3O)N)cc(c1)Cl
  • InChi: 1S/C18H13Cl2N7O2/c19-11-4-9(5-12(20)7-11)8-22-16(28)10-2-1-3-13(6-10)27-25-14-15(26-27)23-18(21)24-17(14)29/h1-7H,8H2,(H,22,28)(H3,21,23,24,26,29)
  • InChiKey: JMQTXEWNXSPEKX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-(5-amino-7-oxo-3H-triazolo[5,4-d]pyrimidin-2-yl)-N-[(3,5-dichlorophenyl)methyl]benzamide
  • 3-(5-amino-7-oxo-3H-triazolo[4,5-d]pyrimidin-2-yl)-N-[(3,5-dichlorophenyl)methyl]benzamide
  • 3-(5-azanyl-7-oxo-3H-[1,2,3]triazolo[4,5-d]pyrimidin-2-yl)-N-[(3,5-dichlorophenyl)methyl]benzamide
  • 3-(5-amino-7-keto-3H-triazolo[4,5-d]pyrimidin-2-yl)-N-(3,5-dichlorobenzyl)benzamide
  • 3-(5-amino-7-keto-3H-triazolo[5,4-d]pyrimidin-2-yl)-N-(3,5-dichlorobenzyl)benzamide
  • 3-(5-amino-7-oxo-3H-[1,2,3]triazolo[5,4-d]pyrimidin-2-yl)-N-[(3,5-dichlorophenyl)methyl]benzamide
  • 45P

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Staphylococcus aureus Dihydroneopterin aldolase Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium ulcerans dihydroneopterin aldolase FolB Get druggable targets OG5_133572 All targets in OG5_133572
Mycobacterium tuberculosis Probable dihydroneopterin aldolase FolB (DHNA) Get druggable targets OG5_133572 All targets in OG5_133572
Mycobacterium leprae Probable dihydroneopterin aldolase FolB (DHNA) Get druggable targets OG5_133572 All targets in OG5_133572
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Leishmania donovani hypothetical protein, conserved Dihydroneopterin aldolase   121 aa 98 aa 24.5 %
Trichomonas vaginalis er-golgi intermediate compartment 32 kD protein, putative Dihydroneopterin aldolase   121 aa 110 aa 25.5 %
Candida albicans similar to S. cerevisiae UTP7 component of U3 snoRNP involved in rRNA processing Dihydroneopterin aldolase   121 aa 103 aa 24.3 %
Plasmodium berghei conserved Plasmodium protein, unknown function Dihydroneopterin aldolase   121 aa 112 aa 25.9 %
Leishmania infantum hypothetical protein, conserved Dihydroneopterin aldolase   121 aa 98 aa 24.5 %
Entamoeba histolytica hypothetical protein Dihydroneopterin aldolase   121 aa 107 aa 26.2 %
Candida albicans similar to S. cerevisiae UTP7 component of U3 snoRNP involved in rRNA processing Dihydroneopterin aldolase   121 aa 103 aa 24.3 %
Trichomonas vaginalis conserved hypothetical protein Dihydroneopterin aldolase   121 aa 98 aa 19.4 %
Trypanosoma cruzi retrotransposon hot spot (RHS) protein, putative Dihydroneopterin aldolase   121 aa 116 aa 24.1 %
Theileria parva methionine aminopeptidase, type I, putative Dihydroneopterin aldolase   121 aa 115 aa 22.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.004 0.0771 0.4969
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0062 0.1552 1
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0058 0.1404 1
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0 0.5
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase domain containing protein 0.004 0.0771 1
Mycobacterium ulcerans dihydroneopterin aldolase FolB 0.0302 1 1
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 0.004 0.0771 0.4969
Treponema pallidum exodeoxyribonuclease (exoA) 0.0018 0 0.5
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0062 0.1552 1
Mycobacterium tuberculosis Probable dihydroneopterin aldolase FolB (DHNA) 0.0302 1 1
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0 0.5
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 0.004 0.0771 0.4969
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0062 0.1552 1
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0062 0.1552 1
Echinococcus granulosus ubiquitin specific protease 41 0.004 0.0771 0.4969
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0062 0.1552 0.1552
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0018 0 0.5
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.004 0.0771 1
Giardia lamblia Ubiquitin carboxyl-terminal hydrolase 4 0.004 0.0771 1
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 0.004 0.0771 0.4969
Chlamydia trachomatis dihydroneopterin aldolase 0.0101 0.2901 0.5
Loa Loa (eye worm) hypothetical protein 0.004 0.0771 0.5493
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0062 0.1552 1
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0062 0.1552 0.1552
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) 0.004 0.0771 0.4969
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.004 0.0771 1
Trichomonas vaginalis conserved hypothetical protein 0.004 0.0771 1
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0062 0.1552 0.1552
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.004 0.0771 1
Echinococcus multilocularis ubiquitin specific protease 41 0.004 0.0771 0.4969
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.004 0.0771 1
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) 0.004 0.0771 0.4969
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative 0.004 0.0771 0.4969
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative 0.004 0.0771 1
Toxoplasma gondii exonuclease III APE 0.0018 0 0.5
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 0.004 0.0771 0.4969

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 68 nM Inhibition of Staphylococcus aureus DHNA ChEMBL. No reference
IC50 (binding) = 0.068 uM Inhibition of Staphylococcus aureus 7,8-dihydroneopterin aldolase ChEMBL. 15027862

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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