Detailed information for compound 51405

Basic information

Technical information
  • TDR Targets ID: 51405
  • Name: 3-benzyl-7,8-dihydro-4H-imidazo[4,5-d][1,3]di azepin-8-ol
  • MW: 242.276 | Formula: C13H14N4O
  • H donors: 2 H acceptors: 2 LogP: 0.59 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC1CN=CNc2c1ncn2Cc1ccccc1
  • InChi: 1S/C13H14N4O/c18-11-6-14-8-15-13-12(11)16-9-17(13)7-10-4-2-1-3-5-10/h1-5,8-9,11,18H,6-7H2,(H,14,15)
  • InChiKey: ZHXZKSYUECAEFG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-(phenylmethyl)-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol
  • 3-(phenylmethyl)-7,8-dihydro-4H-imidazo[4,5-f][1,3]diazepin-8-ol
  • 3-(benzyl)-7,8-dihydro-4H-imidazo[4,5-f][1,3]diazepin-8-ol
  • NSC300894

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
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
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
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
Entamoeba histolytica 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
Plasmodium knowlesi 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 vivax 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
Plasmodium berghei adenosine deaminase, putative Get druggable targets OG5_127245 All targets in OG5_127245
Schistosoma mansoni 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
Loa Loa (eye worm) hypothetical protein 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 japonicum ko:K01488 adenosine deaminase [EC3.5.4.4], putative 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 falciparum 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
Onchocerca volvulus Adenosine deaminase homolog Get druggable targets OG5_127245 All targets in OG5_127245
Leishmania major 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
Treponema pallidum adenosine deaminase 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
Schistosoma japonicum ko:K01488 adenosine deaminase [EC3.5.4.4], 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
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
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
Trichomonas vaginalis adenosine deaminase, putative Get druggable targets OG5_127245 All targets in OG5_127245
Leishmania mexicana 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
Neospora caninum Adenosine deaminase (EC 3.5.4.4), related 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
Entamoeba histolytica AMP deaminase, putative 0.0034 0.2078 0.2408
Toxoplasma gondii Adenosine/AMP deaminase domain-containing protein 0.0104 0.8628 1
Mycobacterium tuberculosis Probable adenosine deaminase Add (adenosine aminohydrolase) 0.0104 0.8628 1
Loa Loa (eye worm) hypothetical protein 0.0118 1 1
Onchocerca volvulus 0.0034 0.2078 0.2078
Brugia malayi cytoplasmic intermediate filament protein 0.0014 0.0259 0.0259
Schistosoma mansoni intermediate filament proteins 0.0027 0.1425 0.1652
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0063 0.4801 0.5499
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0017 0.0537 0.0622
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0017 0.0537 0.0622
Schistosoma mansoni aldehyde dehydrogenase 0.0063 0.4801 0.5564
Leishmania major hypothetical protein, conserved 0.0034 0.2078 0.1905
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0017 0.0537 0.0622
Echinococcus granulosus cathepsin L cysteine proteinase 0.0017 0.0537 0.0622
Brugia malayi Cytochrome P450 family protein 0.0023 0.1106 0.1106
Plasmodium falciparum adenosine deaminase 0.0104 0.8628 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.008 0.008
Schistosoma mansoni adenosine deaminase-related 0.0104 0.8628 1
Trypanosoma cruzi AMP deaminase, putative 0.0034 0.2078 0.3378
Echinococcus granulosus lamin dm0 0.0027 0.1425 0.1652
Loa Loa (eye worm) hypothetical protein 0.0013 0.0126 0.0126
Mycobacterium ulcerans adenosine deaminase 0.0104 0.8628 1
Loa Loa (eye worm) hypothetical protein 0.007 0.5463 0.5463
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0017 0.0537 0.0622
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0063 0.4801 0.5564
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0066 0.5099 1
Onchocerca volvulus Cathepsin L homolog 0.0017 0.0537 0.0537
Onchocerca volvulus 0.0017 0.0537 0.0537
Toxoplasma gondii Adenosine/AMP deaminase domain-containing protein 0.0104 0.8628 1
Loa Loa (eye worm) ctsf protein 0.0017 0.0537 0.0537
Brugia malayi intermediate filament protein 0.0027 0.1425 0.1425
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0017 0.0537 0.0622
Entamoeba histolytica adenosine deaminase, putative 0.0104 0.8628 1
Echinococcus granulosus cathepsin l1 0.0017 0.0537 0.0622
Trypanosoma cruzi adenosine monophosphate deaminase-like protein, putative 0.0034 0.2078 0.3378
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0066 0.5099 1
Loa Loa (eye worm) AMP deaminase 0.0034 0.2078 0.2078
Trypanosoma cruzi adenosine monophosphate deaminase, putative 0.0034 0.2078 0.3378
Echinococcus multilocularis adenosine deaminase 0.0104 0.8628 1
Leishmania major adenosine monophosphate deaminase, putative,AMP deaminase, putative 0.0034 0.2078 0.1905
Leishmania major cathepsin L-like protease 0.0066 0.5099 0.5638
Loa Loa (eye worm) cytochrome P450 family protein 0.0023 0.1106 0.1106
Echinococcus multilocularis lamin dm0 0.0027 0.1425 0.1529
Trypanosoma cruzi AMP deaminase 2, putative 0.0034 0.2078 0.3378
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0066 0.5099 1
Leishmania major AMP deaminase, putative,amp deaminase-like protein 0.0034 0.2078 0.1905
Onchocerca volvulus 0.0027 0.1425 0.1425
Echinococcus granulosus lamin 0.0027 0.1425 0.1652
Trichomonas vaginalis adenosine deaminase, putative 0.0104 0.8628 1
Leishmania major cathepsin L-like protease 0.0066 0.5099 0.5638
Onchocerca volvulus Huntingtin homolog 0.0118 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0017 0.0537 0.0622
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0017 0.0537 0.0622
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0017 0.0537 0.0537
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0066 0.5099 1
Schistosoma mansoni lamin 0.0027 0.1425 0.1652
Leishmania major adenine aminohydrolase 0.0104 0.8628 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0063 0.4801 0.527
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0017 0.0537 0.0622
Onchocerca volvulus 0.0017 0.0537 0.0537
Schistosoma mansoni cathepsin F (C01 family) 0.0017 0.0537 0.0622
Trypanosoma cruzi AMP deaminase, putative 0.0034 0.2078 0.3378
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0017 0.0537 0.0622
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0017 0.0537 0.0622
Entamoeba histolytica cysteine proteinase, putative 0.0017 0.0537 0.0622
Onchocerca volvulus 0.0017 0.0537 0.0537
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0014 0.0259 0.0259
Echinococcus multilocularis musashi 0.0027 0.1425 0.1529
Echinococcus granulosus AMP deaminase 2 0.0034 0.2078 0.2408
Leishmania major AMP deaminase, putative 0.0034 0.2078 0.1905
Brugia malayi Papain family cysteine protease containing protein 0.0017 0.0537 0.0537
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0017 0.0537 0.0622
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0066 0.5099 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0066 0.5099 1
Onchocerca volvulus 0.0027 0.1425 0.1425
Loa Loa (eye worm) hypothetical protein 0.0017 0.0537 0.0537
Loa Loa (eye worm) hypothetical protein 0.0027 0.1425 0.1425
Brugia malayi Cathepsin L-like precursor 0.0017 0.0537 0.0537
Schistosoma mansoni AMP deaminase 0.0034 0.2078 0.2408
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.006 0.4562 0.8824
Loa Loa (eye worm) hypothetical protein 0.007 0.5463 0.5463
Mycobacterium leprae Probable adenosine deaminase Add (ADENOSINE AMINOHYDROLASE) 0.0104 0.8628 0.5
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0017 0.0537 0.0622
Loa Loa (eye worm) hypothetical protein 0.007 0.5463 0.5463
Trichomonas vaginalis adenosine deaminase, putative 0.0104 0.8628 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0017 0.0537 0.0622
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.0017 0.0537 0.0537
Trypanosoma cruzi AMP deaminase, putative 0.0034 0.2078 0.3378
Treponema pallidum adenosine deaminase 0.0104 0.8628 0.5
Brugia malayi Cathepsin L-like precursor 0.0017 0.0537 0.0537
Schistosoma mansoni aldehyde dehydrogenase 0.0063 0.4801 0.5564
Trypanosoma cruzi major cysteine proteinase, putative 0.0052 0.3775 0.7098
Plasmodium vivax adenosine/AMP deaminase, putative 0.0034 0.2078 0.1905
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.1425 0.1425
Onchocerca volvulus Adenosine deaminase homolog 0.0104 0.8628 0.8628
Entamoeba histolytica cysteine protease, putative 0.0017 0.0537 0.0622
Loa Loa (eye worm) hypothetical protein 0.0026 0.1379 0.1379
Echinococcus multilocularis cysteine protease 0.0017 0.0537 0.0483
Echinococcus granulosus intermediate filament protein 0.0027 0.1425 0.1652
Loa Loa (eye worm) hypothetical protein 0.0012 0.008 0.008
Brugia malayi Cathepsin L-like precursor 0.0017 0.0537 0.0537
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0017 0.0537 0.0622
Trypanosoma cruzi cysteine peptidase, putative 0.0066 0.5099 1
Onchocerca volvulus 0.0017 0.0537 0.0537
Loa Loa (eye worm) hypothetical protein 0.0104 0.8628 0.8628
Echinococcus granulosus adenosine deaminase 0.0104 0.8628 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0066 0.5099 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0017 0.0537 0.0622
Brugia malayi Adenosine/AMP deaminase family protein 0.0104 0.8628 0.8628
Leishmania major cathepsin L-like protease 0.0066 0.5099 0.5638
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0017 0.0537 0.0622
Trypanosoma cruzi cysteine peptidase, putative 0.0066 0.5099 1
Brugia malayi adenosine monophosphate deaminase 0.0034 0.2078 0.2078
Echinococcus multilocularis lamin 0.0027 0.1425 0.1529
Loa Loa (eye worm) hypothetical protein 0.0034 0.2078 0.2078
Loa Loa (eye worm) intermediate filament protein 0.0027 0.1425 0.1425
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0017 0.0537 0.0622
Onchocerca volvulus AMP deaminase 2 homolog 0.0034 0.2078 0.2078
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0017 0.0537 0.0622
Loa Loa (eye worm) fibroinase 0.0017 0.0537 0.0537
Brugia malayi Cathepsin L-like precursor 0.0017 0.0537 0.0537
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0017 0.0537 0.0622
Trypanosoma cruzi cysteine peptidase, putative 0.0066 0.5099 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0066 0.5099 1
Schistosoma mansoni adenosine deaminase 0.0104 0.8628 1
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0013 0.0126 0.0146
Brugia malayi Intermediate filament tail domain containing protein 0.0027 0.1425 0.1425
Onchocerca volvulus 0.0017 0.0537 0.0537
Entamoeba histolytica AMP deaminase, putative 0.0034 0.2078 0.2408
Plasmodium falciparum AMP deaminase, putative 0.0034 0.2078 0.1905
Loa Loa (eye worm) hypothetical protein 0.0118 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0017 0.0537 0.0622
Leishmania major AMP deaminase, putative,adenosine monophosphate deaminase-like protein 0.0034 0.2078 0.1905
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0017 0.0537 0.0622
Trypanosoma cruzi AMP deaminase, putative 0.0034 0.2078 0.3378
Schistosoma mansoni lamin 0.0027 0.1425 0.1652
Loa Loa (eye worm) hypothetical protein 0.007 0.5463 0.5463
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0017 0.0537 0.0483
Echinococcus multilocularis cysteine protease 0.0017 0.0537 0.0483
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0066 0.5099 1
Onchocerca volvulus 0.0017 0.0537 0.0537
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0017 0.0537 0.0483
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0017 0.0537 0.0622
Schistosoma mansoni cathepsin F (C01 family) 0.0017 0.0537 0.0622
Echinococcus granulosus cathepsin l cysteine peptidase 0.0017 0.0537 0.0622
Brugia malayi Cathepsin L-like precursor 0.0017 0.0537 0.0537
Echinococcus multilocularis AMP deaminase 2 0.0034 0.2078 0.2296
Trypanosoma cruzi AMP deaminase, putative 0.0034 0.2078 0.3378
Toxoplasma gondii AMP deaminase 0.0034 0.2078 0.1905
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0017 0.0537 0.0622
Trypanosoma cruzi cruzipain precursor, putative 0.0066 0.5099 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0017 0.0537 0.0622
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0066 0.5099 1
Onchocerca volvulus 0.0017 0.0537 0.0537
Onchocerca volvulus Cathepsin F homolog 0.0017 0.0537 0.0537
Entamoeba histolytica adenosine deaminase, putative 0.0104 0.8628 1
Entamoeba histolytica cysteine proteinase, putative 0.0017 0.0537 0.0622
Echinococcus multilocularis cathepsin L cysteine protease 0.0017 0.0537 0.0483
Loa Loa (eye worm) cysteine protease 0.0017 0.0537 0.0537
Toxoplasma gondii aldehyde dehydrogenase 0.0063 0.4801 0.527
Onchocerca volvulus Cathepsin L homolog 0.0017 0.0537 0.0537
Brugia malayi Cathepsin L-like precursor 0.0017 0.0537 0.0537
Echinococcus multilocularis cathepsin L cysteine protease 0.0017 0.0537 0.0483
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0017 0.0537 0.0622
Onchocerca volvulus Huntingtin homolog 0.0118 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0066 0.5099 1
Plasmodium vivax adenosine deaminase, putative 0.0104 0.8628 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 6 uM Evaluated for the inhibition of calf intestinal Adenosine deaminase (ADA) ChEMBL. 10780906
Ki (binding) = 6 uM Evaluated for the inhibition of calf intestinal Adenosine deaminase (ADA) ChEMBL. 10780906
Ki (binding) > 125 uM Evaluated for the inhibition of porcine heart or human L-type Adenosine 5'-monophosphate deaminase (AMPDA) ChEMBL. 10780906
Ki (binding) > 125 uM Evaluated for the inhibition of porcine heart or human L-type Adenosine 5'-monophosphate deaminase (AMPDA) ChEMBL. 10780906

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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