Detailed information for compound 51793

Basic information

Technical information
  • TDR Targets ID: 51793
  • Name: methyl 2-fluoro-6-[3-(8-hydroxy-7,8-dihydro-4 H-imidazo[4,5-d][1,3]diazepin-3-yl)propyl]ben zoate
  • MW: 346.356 | Formula: C17H19FN4O3
  • H donors: 2 H acceptors: 3 LogP: 1.19 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)c1c(CCCn2cnc3c2NC=NCC3O)cccc1F
  • InChi: 1S/C17H19FN4O3/c1-25-17(24)14-11(4-2-6-12(14)18)5-3-7-22-10-21-15-13(23)8-19-9-20-16(15)22/h2,4,6,9-10,13,23H,3,5,7-8H2,1H3,(H,19,20)
  • InChiKey: YWAMGNDTYBKHOA-UHFFFAOYSA-N  

Network

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Synonyms

  • 2-fluoro-6-[3-(8-hydroxy-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-3-yl)propyl]benzoic acid methyl ester
  • methyl 2-fluoro-6-[3-(8-hydroxy-7,8-dihydro-4H-imidazo[5,4-d][1,3]diazepin-3-yl)propyl]benzoate
  • 2-fluoro-6-[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
Entamoeba histolytica adenosine deaminase, putative 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
Toxoplasma gondii Adenosine/AMP deaminase domain-containing 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
Plasmodium knowlesi adenosine deaminase, putative 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
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
Mycobacterium ulcerans adenosine deaminase 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
Mycobacterium leprae Probable adenosine deaminase Add (ADENOSINE AMINOHYDROLASE) Get druggable targets OG5_127245 All targets in OG5_127245
Echinococcus granulosus adenosine deaminase 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 yoelii adenosine deaminase 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
Toxoplasma gondii Adenosine/AMP deaminase domain-containing protein Get druggable targets OG5_127245 All targets in OG5_127245
Leishmania major adenine aminohydrolase 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
Leishmania mexicana adenine aminohydrolase Get druggable targets OG5_127245 All targets in OG5_127245
Leishmania braziliensis adenine aminohydrolase 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
Leishmania infantum adenine 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
Treponema pallidum adenosine deaminase 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
Loa Loa (eye worm) hypothetical 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
Entamoeba histolytica 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
Loa Loa (eye worm) hypothetical protein 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
Echinococcus multilocularis 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
Neospora caninum adenosine/AMP deaminase domain containing protein, putative 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
Trichomonas vaginalis adenosine deaminase, putative 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
Plasmodium vivax adenosine deaminase, putative 0.0104 0.4257 1
Trichomonas vaginalis set domain proteins, putative 0.0232 1 1
Mycobacterium leprae Probable adenosine deaminase Add (ADENOSINE AMINOHYDROLASE) 0.0104 0.4257 1
Brugia malayi Pre-SET motif family protein 0.0204 0.8741 0.8836
Plasmodium falciparum adenosine deaminase 0.0104 0.4257 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.1136 0.0227
Entamoeba histolytica adenosine deaminase, putative 0.0104 0.4257 1
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0227 0.977 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0936 0.2198
Brugia malayi adenosine monophosphate deaminase 0.0034 0.1136 0.0227
Onchocerca volvulus 0.0034 0.1136 0.0221
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0028 0.0888 0.2086
Treponema pallidum adenosine deaminase 0.0104 0.4257 1
Loa Loa (eye worm) AMP deaminase 0.0034 0.1136 0.0227
Schistosoma mansoni adenosine deaminase-related 0.0104 0.4257 1
Echinococcus granulosus AMP deaminase 2 0.0034 0.1136 0.267
Trypanosoma cruzi AMP deaminase, putative 0.0034 0.1136 0.5
Trypanosoma cruzi AMP deaminase, putative 0.0034 0.1136 0.5
Schistosoma mansoni adenosine deaminase 0.0104 0.4257 1
Onchocerca volvulus Adenosine deaminase homolog 0.0104 0.4257 0.3664
Trypanosoma cruzi AMP deaminase, putative 0.0034 0.1136 0.5
Toxoplasma gondii Adenosine/AMP deaminase domain-containing protein 0.0104 0.4257 1
Wolbachia endosymbiont of Brugia malayi bacterioferritin/cytochrome b1 0.0008 0 0.5
Trichomonas vaginalis adenosine deaminase, putative 0.0104 0.4257 0.4257
Trypanosoma cruzi AMP deaminase 2, putative 0.0034 0.1136 0.5
Trypanosoma cruzi adenosine monophosphate deaminase-like protein, putative 0.0034 0.1136 0.5
Plasmodium vivax adenosine/AMP deaminase, putative 0.0034 0.1136 0.0604
Loa Loa (eye worm) hypothetical protein 0.007 0.2749 0.2053
Echinococcus granulosus histone lysine methyltransferase setb 0.0029 0.0936 0.2198
Schistosoma mansoni AMP deaminase 0.0034 0.1136 0.267
Leishmania major adenine aminohydrolase 0.0104 0.4257 1
Trypanosoma cruzi AMP deaminase, putative 0.0034 0.1136 0.5
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0029 0.0936 0.2198
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0204 0.8741 0.8836
Loa Loa (eye worm) hypothetical protein 0.0104 0.4257 0.3759
Toxoplasma gondii AMP deaminase 0.0034 0.1136 0.0604
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0029 0.0936 0.2198
Onchocerca volvulus AMP deaminase 2 homolog 0.0034 0.1136 0.0221
Brugia malayi Adenosine/AMP deaminase family protein 0.0104 0.4257 0.3759
Loa Loa (eye worm) hypothetical protein 0.007 0.2749 0.2053
Trichomonas vaginalis adenosine deaminase, putative 0.0104 0.4257 0.4257
Mycobacterium ulcerans adenosine deaminase 0.0104 0.4257 1
Echinococcus granulosus adenosine deaminase 0.0104 0.4257 1
Trypanosoma cruzi adenosine monophosphate deaminase, putative 0.0034 0.1136 0.5
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0936 0.2198
Echinococcus multilocularis AMP deaminase 2 0.0034 0.1136 0.267
Echinococcus multilocularis adenosine deaminase 0.0104 0.4257 1
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0029 0.0936 0.2198
Trypanosoma cruzi AMP deaminase, putative 0.0034 0.1136 0.5
Toxoplasma gondii Adenosine/AMP deaminase domain-containing protein 0.0104 0.4257 1
Loa Loa (eye worm) hypothetical protein 0.007 0.2749 0.2053
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0936 0.2198
Brugia malayi follicle stimulating hormone receptor 0.0227 0.977 1
Schistosoma mansoni hypothetical protein 0.0102 0.4161 0.9775
Loa Loa (eye worm) hypothetical protein 0.007 0.2749 0.2053
Entamoeba histolytica adenosine deaminase, putative 0.0104 0.4257 1
Trypanosoma brucei RNA helicase, putative 0.0102 0.4161 1
Mycobacterium tuberculosis Probable adenosine deaminase Add (adenosine aminohydrolase) 0.0104 0.4257 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.32 uM Inhibitory activity against calf intestinal Adenosine deaminase (ADA) ChEMBL. 10780907
Ki (binding) = 0.32 uM Inhibitory activity against calf intestinal Adenosine deaminase (ADA) ChEMBL. 10780907
Ki (binding) = 1.5 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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