Detailed information for compound 268509

Basic information

Technical information
  • TDR Targets ID: 268509
  • Name: benzyl 1,3-dichloro-4-[2-(8-hydroxy-7,8-dihyd ro-4H-imidazo[4,5-d][1,3]diazepin-3-yl)ethyl] -5,6,7,8-tetrahydronaphthalene-2-carboxylate
  • MW: 513.416 | Formula: C26H26Cl2N4O3
  • H donors: 2 H acceptors: 3 LogP: 4.86 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(c1c(Cl)c(CCn2cnc3c2NC=NCC3O)c2c(c1Cl)CCCC2)OCc1ccccc1
  • InChi: 1S/C26H26Cl2N4O3/c27-22-18-9-5-4-8-17(18)19(10-11-32-15-31-24-20(33)12-29-14-30-25(24)32)23(28)21(22)26(34)35-13-16-6-2-1-3-7-16/h1-3,6-7,14-15,20,33H,4-5,8-13H2,(H,29,30)
  • InChiKey: BTMGEDFAWKMHMZ-UHFFFAOYSA-N  

Network

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Synonyms

  • benzyl 5,7-dichloro-8-[2-(8-hydroxy-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-3-yl)ethyl]tetralin-6-carboxylate
  • 5,7-dichloro-8-[2-(8-hydroxy-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-3-yl)ethyl]-6-tetralincarboxylic acid benzyl ester
  • phenylmethyl 1,3-dichloro-4-[2-(8-hydroxy-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-3-yl)ethyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylate
  • 5,7-dichloro-8-[2-(8-hydroxy-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-3-yl)ethyl]tetralin-6-carboxylic acid benzyl ester
  • phenylmethyl 1,3-dichloro-4-[2-(8-hydroxy-7,8-dihydro-4H-imidazo[5,4-d][1,3]diazepin-3-yl)ethyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylate
  • phenylmethyl 5,7-dichloro-8-[2-(8-hydroxy-7,8-dihydro-4H-imidazo[5,4-d][1,3]diazepin-3-yl)ethyl]tetralin-6-carboxylate
  • 5,7-dichloro-8-[2-(8-hydroxy-7,8-dihydro-4H-imidazo[5,4-d][1,3]diazepin-3-yl)ethyl]-6-tetralincarboxylic acid phenylmethyl ester
  • 5,7-dichloro-8-[2-(8-hydroxy-7,8-dihydro-4H-imidazo[5,4-d][1,3]diazepin-3-yl)ethyl]tetralin-6-carboxylic acid benzyl ester

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Bos taurus Adenosine deaminase Starlite/ChEMBL References
Homo sapiens adenosine monophosphate deaminase 3 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis adenosine deaminase, putative Get druggable targets OG5_127245 All targets in OG5_127245
Leishmania braziliensis adenosine monophosphate deaminase, putative,AMP deaminase, putative Get druggable targets OG5_126856 All targets in OG5_126856
Leishmania infantum AMP deaminase, putative,adenosine monophosphate deaminase-like protein Get druggable targets OG5_126856 All targets in OG5_126856
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127245 All targets in OG5_127245
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126856 All targets in OG5_126856
Entamoeba histolytica AMP deaminase, putative Get druggable targets OG5_126856 All targets in OG5_126856
Schistosoma mansoni adenosine deaminase Get druggable targets OG5_127245 All targets in OG5_127245
Trypanosoma brucei gambiense AMP deaminase, putative Get druggable targets OG5_126856 All targets in OG5_126856
Entamoeba histolytica AMP deaminase, putative Get druggable targets OG5_126856 All targets in OG5_126856
Trypanosoma congolense AMP deaminase, putative Get druggable targets OG5_126856 All targets in OG5_126856
Onchocerca volvulus Adenosine deaminase homolog Get druggable targets OG5_127245 All targets in OG5_127245
Leishmania mexicana AMP deaminase, putative Get druggable targets OG5_126856 All targets in OG5_126856
Trypanosoma brucei adenosine monophosphate deaminase, putative Get druggable targets OG5_126856 All targets in OG5_126856
Trypanosoma brucei gambiense AMP deaminase, putative Get druggable targets OG5_126856 All targets in OG5_126856
Candida albicans similar to S. cerevisiae AAH1 (YNL141W) adenine aminohydrolase Get druggable targets OG5_127245 All targets in OG5_127245
Trypanosoma cruzi AMP deaminase, putative Get druggable targets OG5_126856 All targets in OG5_126856
Leishmania mexicana AMP deaminase, putative,adenosine monophosphate deaminase-like protein Get druggable targets OG5_126856 All targets in OG5_126856
Trichomonas vaginalis 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
Leishmania infantum adenine aminohydrolase Get druggable targets OG5_127245 All targets in OG5_127245
Leishmania mexicana AMP deaminase, putative,amp deaminase-like protein Get druggable targets OG5_126856 All targets in OG5_126856
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
Trypanosoma brucei gambiense adenosine monophosphate deaminase, putative,AMP deaminase, putative Get druggable targets OG5_126856 All targets in OG5_126856
Brugia malayi Adenosine/AMP deaminase family protein Get druggable targets OG5_127245 All targets in OG5_127245
Candida albicans Adenosine/AMP deaminase similar to S. cerevisiae AMD1 (YML035C) involved in purine nucleotide metabolism Get druggable targets OG5_126856 All targets in OG5_126856
Trypanosoma congolense adenosine monophosphate deaminase, putative Get druggable targets OG5_126856 All targets in OG5_126856
Cryptosporidium parvum adenosine monophosphate deaminase 2 Get druggable targets OG5_126856 All targets in OG5_126856
Echinococcus multilocularis AMP deaminase 2 Get druggable targets OG5_126856 All targets in OG5_126856
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 mexicana adenosine monophosphate deaminase, putative,AMP deaminase, putative Get druggable targets OG5_126856 All targets in OG5_126856
Entamoeba histolytica adenosine deaminase, putative Get druggable targets OG5_127245 All targets in OG5_127245
Trypanosoma cruzi AMP deaminase, putative Get druggable targets OG5_126856 All targets in OG5_126856
Leishmania braziliensis AMP deaminase, putative Get druggable targets OG5_126856 All targets in OG5_126856
Trypanosoma congolense AMP deaminase, putative Get druggable targets OG5_126856 All targets in OG5_126856
Echinococcus granulosus AMP deaminase 2 Get druggable targets OG5_126856 All targets in OG5_126856
Leishmania infantum AMP deaminase, putative Get druggable targets OG5_126856 All targets in OG5_126856
Plasmodium berghei AMP deaminase, putative Get druggable targets OG5_126856 All targets in OG5_126856
Trypanosoma brucei gambiense AMP deaminase, putative Get druggable targets OG5_126856 All targets in OG5_126856
Echinococcus multilocularis adenosine deaminase Get druggable targets OG5_127245 All targets in OG5_127245
Trypanosoma cruzi adenosine monophosphate deaminase-like protein, putative Get druggable targets OG5_126856 All targets in OG5_126856
Leishmania major AMP deaminase, putative Get druggable targets OG5_126856 All targets in OG5_126856
Mycobacterium leprae 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
Trypanosoma brucei AMP deaminase, putative Get druggable targets OG5_126856 All targets in OG5_126856
Onchocerca volvulus AMP deaminase 2 homolog Get druggable targets OG5_126856 All targets in OG5_126856
Loa Loa (eye worm) AMP deaminase Get druggable targets OG5_126856 All targets in OG5_126856
Leishmania infantum adenosine monophosphate deaminase, putative,AMP deaminase, putative Get druggable targets OG5_126856 All targets in OG5_126856
Leishmania braziliensis adenine aminohydrolase Get druggable targets OG5_127245 All targets in OG5_127245
Leishmania infantum AMP deaminase, putative,amp deaminase-like protein Get druggable targets OG5_126856 All targets in OG5_126856
Plasmodium vivax adenosine/AMP deaminase, putative Get druggable targets OG5_126856 All targets in OG5_126856
Plasmodium knowlesi adenosine deaminase, putative Get druggable targets OG5_127245 All targets in OG5_127245
Leishmania major adenine aminohydrolase Get druggable targets OG5_127245 All targets in OG5_127245
Trypanosoma cruzi adenosine monophosphate deaminase, putative Get druggable targets OG5_126856 All targets in OG5_126856
Leishmania braziliensis AMP deaminase, putative,amp deaminase-like protein Get druggable targets OG5_126856 All targets in OG5_126856
Leishmania donovani adenosine monophosphate deaminase, putative Get druggable targets OG5_126856 All targets in OG5_126856
Leishmania donovani adenine aminohydrolase 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
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
Leishmania major adenosine monophosphate deaminase, putative,AMP deaminase, putative Get druggable targets OG5_126856 All targets in OG5_126856
Plasmodium falciparum AMP deaminase, putative Get druggable targets OG5_126856 All targets in OG5_126856
Trypanosoma brucei AMP deaminase, putative Get druggable targets OG5_126856 All targets in OG5_126856
Leishmania donovani AMP deaminase, putative Get druggable targets OG5_126856 All targets in OG5_126856
Plasmodium vivax adenosine deaminase, putative Get druggable targets OG5_127245 All targets in OG5_127245
Brugia malayi adenosine monophosphate deaminase Get druggable targets OG5_126856 All targets in OG5_126856
Leishmania donovani AMP deaminase, putative Get druggable targets OG5_126856 All targets in OG5_126856
Neospora caninum adenosine/AMP deaminase domain containing protein, putative Get druggable targets OG5_127245 All targets in OG5_127245
Trypanosoma cruzi AMP deaminase, putative Get druggable targets OG5_126856 All targets in OG5_126856
Schistosoma japonicum ko:K01490 AMP deaminase [EC3.5.4.6], putative Get druggable targets OG5_126856 All targets in OG5_126856
Plasmodium yoelii adenosine deaminase Get druggable targets OG5_127245 All targets in OG5_127245
Schistosoma mansoni AMP deaminase Get druggable targets OG5_126856 All targets in OG5_126856
Leishmania donovani AMP deaminase, putative Get druggable targets OG5_126856 All targets in OG5_126856
Plasmodium yoelii AMP deaminase homolog Get druggable targets OG5_126856 All targets in OG5_126856
Plasmodium berghei adenosine deaminase, putative Get druggable targets OG5_127245 All targets in OG5_127245
Trypanosoma cruzi AMP deaminase, putative Get druggable targets OG5_126856 All targets in OG5_126856
Schistosoma japonicum ko:K01488 adenosine deaminase [EC3.5.4.4], putative Get druggable targets OG5_127245 All targets in OG5_127245
Leishmania major AMP deaminase, putative,adenosine monophosphate deaminase-like protein Get druggable targets OG5_126856 All targets in OG5_126856
Entamoeba histolytica adenosine deaminase, putative Get druggable targets OG5_127245 All targets in OG5_127245
Schistosoma japonicum AMP deaminase 2, putative Get druggable targets OG5_126856 All targets in OG5_126856
Candida albicans similar to S. cerevisiae AAH1 (YNL141W) adenine aminohydrolase Get druggable targets OG5_127245 All targets in OG5_127245
Leishmania major AMP deaminase, putative,amp deaminase-like protein Get druggable targets OG5_126856 All targets in OG5_126856
Toxoplasma gondii Adenosine/AMP deaminase domain-containing 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
Trypanosoma congolense adenosine monophosphate deaminase, putative Get druggable targets OG5_126856 All targets in OG5_126856
Trypanosoma brucei AMP deaminase, putative Get druggable targets OG5_126856 All targets in OG5_126856
Mycobacterium tuberculosis Probable adenosine deaminase Add (adenosine aminohydrolase) Get druggable targets OG5_127245 All targets in OG5_127245
Leishmania mexicana adenine aminohydrolase Get druggable targets OG5_127245 All targets in OG5_127245
Trypanosoma cruzi AMP deaminase, putative Get druggable targets OG5_126856 All targets in OG5_126856
Toxoplasma gondii AMP deaminase Get druggable targets OG5_126856 All targets in OG5_126856
Babesia bovis adenosine deaminase, putative Get druggable targets OG5_127245 All targets in OG5_127245
Plasmodium knowlesi AMP deaminase, putative Get druggable targets OG5_126856 All targets in OG5_126856
Neospora caninum Adenosine deaminase (EC 3.5.4.4), related Get druggable targets OG5_127245 All targets in OG5_127245
Neospora caninum adenosine monophosphate deaminase, putative Get druggable targets OG5_126856 All targets in OG5_126856
Treponema pallidum adenosine deaminase Get druggable targets OG5_127245 All targets in OG5_127245
Cryptosporidium hominis AMP deaminase Get druggable targets OG5_126856 All targets in OG5_126856
Leishmania braziliensis AMP deaminase, putative,adenosine monophosphate deaminase-like protein Get druggable targets OG5_126856 All targets in OG5_126856
Candida albicans Adenosine/AMP deaminase similar to S. cerevisiae AMD1 (YML035C) involved in purine nucleotide metabolism Get druggable targets OG5_126856 All targets in OG5_126856

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
Trypanosoma cruzi adenosine monophosphate deaminase-like protein, putative 0.0129 0.135 0.135
Trypanosoma cruzi cytidine deaminase-like protein, putative 0.0519 1 1
Echinococcus granulosus adenosine deaminase 0.0137 0.1548 0.1452
Onchocerca volvulus Adenosine deaminase homolog 0.0137 0.1548 0.1548
Plasmodium falciparum adenosine deaminase 0.0137 0.1548 1
Echinococcus granulosus cytidine deaminase 0.0519 1 1
Loa Loa (eye worm) hypothetical protein 0.007 0.0052 0.0337
Treponema pallidum adenosine deaminase 0.0137 0.1548 0.5
Trypanosoma cruzi cytidine deaminase-like protein 0.0519 1 1
Trypanosoma cruzi AMP deaminase, putative 0.0129 0.135 0.135
Loa Loa (eye worm) hypothetical protein 0.007 0.0052 0.0337
Brugia malayi adenosine monophosphate deaminase 0.0129 0.135 0.1252
Onchocerca volvulus AMP deaminase 2 homolog 0.0129 0.135 0.135
Loa Loa (eye worm) TAR-binding protein 0.0073 0.0112 0.0724
Trypanosoma cruzi AMP deaminase, putative 0.0129 0.135 0.135
Mycobacterium ulcerans cytidine deaminase 0.0519 1 1
Leishmania major AMP deaminase, putative,amp deaminase-like protein 0.0129 0.135 0.135
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0073 0.0112 0.0724
Onchocerca volvulus 0.0519 1 1
Echinococcus multilocularis AMP deaminase 2 0.0129 0.135 0.1252
Giardia lamblia Cytidine deaminase 0.0519 1 0.5
Onchocerca volvulus 0.0519 1 1
Schistosoma mansoni adenosine deaminase 0.0137 0.1548 1
Toxoplasma gondii Adenosine/AMP deaminase domain-containing protein 0.0137 0.1548 0.0229
Loa Loa (eye worm) hypothetical protein 0.0137 0.1548 1
Leishmania major AMP deaminase, putative,adenosine monophosphate deaminase-like protein 0.0129 0.135 0.135
Trypanosoma cruzi AMP deaminase, putative 0.0129 0.135 0.135
Schistosoma mansoni AMP deaminase 0.0129 0.135 0.862
Trypanosoma brucei cytidine deaminase 0.0519 1 1
Toxoplasma gondii cytidine and deoxycytidylate deaminase zinc-binding region domain-containing protein 0.0519 1 1
Echinococcus multilocularis cytidine deaminase 0.0519 1 1
Entamoeba histolytica adenosine deaminase, putative 0.0137 0.1548 0.0229
Trichomonas vaginalis cytidine deaminase, putative 0.0519 1 1
Mycobacterium leprae PROBABLE CYTIDINE DEAMINASE CDD (CYTIDINE AMINOHYDROLASE) (CYTIDINE NUCLEOSIDE DEAMINASE) 0.0519 1 1
Plasmodium vivax adenosine deaminase, putative 0.0137 0.1548 1
Loa Loa (eye worm) hypothetical protein 0.007 0.0052 0.0337
Loa Loa (eye worm) AMP deaminase 0.0129 0.135 0.872
Leishmania major adenine aminohydrolase 0.0137 0.1548 0.1548
Loa Loa (eye worm) hypothetical protein 0.007 0.0052 0.0337
Trichomonas vaginalis cytidine deaminase, putative 0.0519 1 1
Trypanosoma cruzi adenosine monophosphate deaminase, putative 0.0129 0.135 0.135
Toxoplasma gondii Adenosine/AMP deaminase domain-containing protein 0.0137 0.1548 0.0229
Echinococcus granulosus AMP deaminase 2 0.0129 0.135 0.1252
Entamoeba histolytica cytidine deaminase, putative 0.0519 1 1
Leishmania major AMP deaminase, putative 0.0129 0.135 0.135
Mycobacterium tuberculosis Probable cytidine deaminase Cdd (cytidine aminohydrolase) (cytidine nucleoside deaminase) 0.0519 1 1
Leishmania major adenosine monophosphate deaminase, putative,AMP deaminase, putative 0.0129 0.135 0.135
Trypanosoma cruzi AMP deaminase, putative 0.0129 0.135 0.135
Leishmania major cytidine deaminase-like protein 0.0519 1 1
Loa Loa (eye worm) RNA binding protein 0.0073 0.0112 0.0724
Echinococcus multilocularis adenosine deaminase 0.0137 0.1548 0.1452
Brugia malayi Adenosine/AMP deaminase family protein 0.0137 0.1548 0.1452
Trypanosoma cruzi AMP deaminase, putative 0.0129 0.135 0.135
Schistosoma mansoni adenosine deaminase-related 0.0137 0.1548 1
Entamoeba histolytica adenosine deaminase, putative 0.0137 0.1548 0.0229

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.3 uM Inhibition of recombinant human E-type adenylate deaminase ChEMBL. 11170651
Ki (binding) = 0.3 uM Inhibition of recombinant human E-type adenylate deaminase ChEMBL. 11170651
Ki (binding) > 7.5 uM Inhibition of Calf intestinal adenosine deaminase (ADA). ChEMBL. 11170651
Ki (binding) > 7.5 uM Inhibition of Calf intestinal adenosine deaminase (ADA). ChEMBL. 11170651

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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