Detailed information for compound 51433

Basic information

Technical information
  • TDR Targets ID: 51433
  • Name: methyl 3-[3-(8-hydroxy-7,8-dihydro-4H-imidazo [4,5-d][1,3]diazepin-3-yl)propyl]benzoate
  • MW: 328.366 | Formula: C17H20N4O3
  • H donors: 2 H acceptors: 3 LogP: 1.09 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)c1cccc(c1)CCCn1cnc2c1NC=NCC2O
  • InChi: 1S/C17H20N4O3/c1-24-17(23)13-6-2-4-12(8-13)5-3-7-21-11-20-15-14(22)9-18-10-19-16(15)21/h2,4,6,8,10-11,14,22H,3,5,7,9H2,1H3,(H,18,19)
  • InChiKey: SREMDAXPDXNKPJ-UHFFFAOYSA-N  

Network

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Synonyms

  • 3-[3-(8-hydroxy-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-3-yl)propyl]benzoic acid methyl ester
  • methyl 3-[3-(8-hydroxy-7,8-dihydro-4H-imidazo[5,4-d][1,3]diazepin-3-yl)propyl]benzoate
  • 3-[3-(8-hydroxy-7,8-dihydro-4H-imidazo[5,4-d][1,3]diazepin-3-yl)propyl]benzoic acid methyl ester

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Bos taurus Adenosine deaminase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127245 All targets in OG5_127245
Schistosoma japonicum ko:K01488 adenosine deaminase [EC3.5.4.4], putative Get druggable targets OG5_127245 All targets in OG5_127245
Entamoeba histolytica adenosine deaminase, putative Get druggable targets OG5_127245 All targets in OG5_127245
Schistosoma mansoni adenosine deaminase-related Get druggable targets OG5_127245 All targets in OG5_127245
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127245 All targets in OG5_127245
Plasmodium vivax adenosine deaminase, putative Get druggable targets OG5_127245 All targets in OG5_127245
Leishmania infantum adenine aminohydrolase Get druggable targets OG5_127245 All targets in OG5_127245
Plasmodium knowlesi adenosine deaminase, putative Get druggable targets OG5_127245 All targets in OG5_127245
Mycobacterium ulcerans adenosine deaminase Get druggable targets OG5_127245 All targets in OG5_127245
Entamoeba histolytica adenosine deaminase, putative Get druggable targets OG5_127245 All targets in OG5_127245
Plasmodium berghei adenosine deaminase, putative Get druggable targets OG5_127245 All targets in OG5_127245
Neospora caninum adenosine/AMP deaminase domain containing protein, putative Get druggable targets OG5_127245 All targets in OG5_127245
Toxoplasma gondii Adenosine/AMP deaminase domain-containing protein Get druggable targets OG5_127245 All targets in OG5_127245
Leishmania donovani adenine aminohydrolase Get druggable targets OG5_127245 All targets in OG5_127245
Echinococcus multilocularis adenosine deaminase Get druggable targets OG5_127245 All targets in OG5_127245
Candida albicans similar to S. cerevisiae AAH1 (YNL141W) adenine aminohydrolase Get druggable targets OG5_127245 All targets in OG5_127245
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127245 All targets in OG5_127245
Brugia malayi Adenosine/AMP deaminase family protein Get druggable targets OG5_127245 All targets in OG5_127245
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127245 All targets in OG5_127245
Toxoplasma gondii Adenosine/AMP deaminase domain-containing protein Get druggable targets OG5_127245 All targets in OG5_127245
Leishmania mexicana adenine aminohydrolase Get druggable targets OG5_127245 All targets in OG5_127245
Neospora caninum Adenosine deaminase (EC 3.5.4.4), related Get druggable targets OG5_127245 All targets in OG5_127245
Trichomonas vaginalis adenosine deaminase, putative Get druggable targets OG5_127245 All targets in OG5_127245
Leishmania braziliensis adenine aminohydrolase Get druggable targets OG5_127245 All targets in OG5_127245
Candida albicans similar to S. cerevisiae AAH1 (YNL141W) adenine aminohydrolase Get druggable targets OG5_127245 All targets in OG5_127245
Mycobacterium leprae Probable adenosine deaminase Add (ADENOSINE AMINOHYDROLASE) Get druggable targets OG5_127245 All targets in OG5_127245
Trichomonas vaginalis adenosine deaminase, putative Get druggable targets OG5_127245 All targets in OG5_127245
Babesia bovis adenosine deaminase, putative Get druggable targets OG5_127245 All targets in OG5_127245
Onchocerca volvulus Adenosine deaminase homolog Get druggable targets OG5_127245 All targets in OG5_127245
Mycobacterium tuberculosis Probable adenosine deaminase Add (adenosine aminohydrolase) Get druggable targets OG5_127245 All targets in OG5_127245
Plasmodium falciparum adenosine deaminase Get druggable targets OG5_127245 All targets in OG5_127245
Schistosoma japonicum ko:K01488 adenosine deaminase [EC3.5.4.4], putative Get druggable targets OG5_127245 All targets in OG5_127245
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127245 All targets in OG5_127245
Echinococcus granulosus adenosine deaminase Get druggable targets OG5_127245 All targets in OG5_127245
Treponema pallidum adenosine deaminase Get druggable targets OG5_127245 All targets in OG5_127245
Schistosoma mansoni adenosine deaminase Get druggable targets OG5_127245 All targets in OG5_127245
Leishmania major adenine aminohydrolase Get druggable targets OG5_127245 All targets in OG5_127245
Plasmodium yoelii adenosine deaminase Get druggable targets OG5_127245 All targets in OG5_127245

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Dictyostelium discoideum adenosine deaminase-related growth factor Adenosine deaminase   363 aa 299 aa 25.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Schistosoma mansoni adenosine deaminase-related 0.0104 1 1
Trypanosoma cruzi AMP deaminase, putative 0.0034 0.1068 1
Toxoplasma gondii Adenosine/AMP deaminase domain-containing protein 0.0104 1 1
Echinococcus granulosus adenosine deaminase 0.0104 1 1
Plasmodium vivax adenosine/AMP deaminase, putative 0.0034 0.1068 0.1068
Loa Loa (eye worm) AMP deaminase 0.0034 0.1068 0.1068
Plasmodium falciparum plasmepsin VI 0.0071 0.5855 0.5855
Leishmania major hypothetical protein, conserved 0.0034 0.1068 0.1068
Loa Loa (eye worm) hypothetical protein 0.0104 1 1
Entamoeba histolytica adenosine deaminase, putative 0.0104 1 1
Trypanosoma cruzi AMP deaminase, putative 0.0034 0.1068 1
Plasmodium vivax aspartyl proteinase, putative 0.0071 0.5855 0.5855
Plasmodium vivax adenosine deaminase, putative 0.0104 1 1
Loa Loa (eye worm) aspartic protease BmAsp-2 0.0071 0.5855 0.5855
Trypanosoma cruzi AMP deaminase 2, putative 0.0034 0.1068 1
Echinococcus granulosus cathepsin d lysosomal aspartyl protease 0.0071 0.5855 0.536
Leishmania major adenine aminohydrolase 0.0104 1 1
Plasmodium vivax plasmepsin IV, putative 0.0071 0.5855 0.5855
Loa Loa (eye worm) hypothetical protein 0.0034 0.1068 0.1068
Leishmania major AMP deaminase, putative,amp deaminase-like protein 0.0034 0.1068 0.1068
Loa Loa (eye worm) hypothetical protein 0.0071 0.5855 0.5855
Leishmania major AMP deaminase, putative,adenosine monophosphate deaminase-like protein 0.0034 0.1068 0.1068
Plasmodium falciparum plasmepsin I 0.0071 0.5855 0.5855
Onchocerca volvulus Adenosine deaminase homolog 0.0104 1 1
Echinococcus multilocularis adenosine deaminase 0.0104 1 1
Trypanosoma cruzi AMP deaminase, putative 0.0034 0.1068 1
Toxoplasma gondii AMP deaminase 0.0034 0.1068 0.1068
Toxoplasma gondii Adenosine/AMP deaminase domain-containing protein 0.0104 1 1
Toxoplasma gondii aspartyl proteinase (eimepsin), putative 0.0071 0.5855 0.5855
Toxoplasma gondii aspartyl protease ASP1 0.0071 0.5855 0.5855
Brugia malayi adenosine monophosphate deaminase 0.0034 0.1068 0.1068
Trypanosoma brucei AMP deaminase, putative 0.0034 0.1068 1
Trypanosoma cruzi AMP deaminase, putative 0.0034 0.1068 1
Schistosoma mansoni cathepsin D (A01 family) 0.0071 0.5855 0.536
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0071 0.5855 0.536
Schistosoma mansoni cathepsin D (A01 family) 0.0071 0.5855 0.536
Schistosoma mansoni adenosine deaminase 0.0104 1 1
Trichomonas vaginalis adenosine deaminase, putative 0.0104 1 1
Loa Loa (eye worm) hypothetical protein 0.007 0.5685 0.5685
Plasmodium falciparum plasmepsin II 0.0071 0.5855 0.5855
Trypanosoma brucei AMP deaminase, putative 0.0034 0.1068 1
Entamoeba histolytica adenosine deaminase, putative 0.0104 1 1
Plasmodium falciparum plasmepsin IV 0.0071 0.5855 0.5855
Trypanosoma cruzi adenosine monophosphate deaminase, putative 0.0034 0.1068 1
Mycobacterium ulcerans adenosine deaminase 0.0104 1 0.5
Trypanosoma cruzi adenosine monophosphate deaminase-like protein, putative 0.0034 0.1068 1
Leishmania major adenosine monophosphate deaminase, putative,AMP deaminase, putative 0.0034 0.1068 0.1068
Loa Loa (eye worm) hypothetical protein 0.007 0.5685 0.5685
Mycobacterium leprae Probable adenosine deaminase Add (ADENOSINE AMINOHYDROLASE) 0.0104 1 0.5
Treponema pallidum adenosine deaminase 0.0104 1 0.5
Loa Loa (eye worm) hypothetical protein 0.007 0.5685 0.5685
Trypanosoma brucei adenosine monophosphate deaminase, putative 0.0034 0.1068 1
Mycobacterium tuberculosis Probable adenosine deaminase Add (adenosine aminohydrolase) 0.0104 1 0.5
Leishmania major AMP deaminase, putative 0.0034 0.1068 0.1068
Trichomonas vaginalis adenosine deaminase, putative 0.0104 1 1
Plasmodium falciparum adenosine deaminase 0.0104 1 1
Loa Loa (eye worm) hypothetical protein 0.007 0.5685 0.5685
Trypanosoma cruzi AMP deaminase, putative 0.0034 0.1068 1
Plasmodium falciparum AMP deaminase, putative 0.0034 0.1068 0.1068
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 0.0071 0.5855 0.536
Trypanosoma brucei AMP deaminase, putative 0.0034 0.1068 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.16 uM Inhibitory activity against calf intestinal Adenosine deaminase (ADA) ChEMBL. 10780907
Ki (binding) = 0.16 uM Inhibitory activity against calf intestinal Adenosine deaminase (ADA) ChEMBL. 10780907
Ki (binding) = 24.3 uM Inhibitory activity against porcine heart Adenylate deaminase (AMPDA) ChEMBL. 10780907

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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