Detailed information for compound 215975

Basic information

Technical information
  • TDR Targets ID: 215975
  • Name: 1-[(2R)-4-[6-(benzylcarbamoylamino)indol-1-yl ]-1-hydroxybutan-2-yl]imidazole-4-carboxamide
  • MW: 446.502 | Formula: C24H26N6O3
  • H donors: 4 H acceptors: 4 LogP: 1.07 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC[C@H](n1cnc(c1)C(=O)N)CCn1ccc2c1cc(cc2)NC(=O)NCc1ccccc1
  • InChi: 1S/C24H26N6O3/c25-23(32)21-14-30(16-27-21)20(15-31)9-11-29-10-8-18-6-7-19(12-22(18)29)28-24(33)26-13-17-4-2-1-3-5-17/h1-8,10,12,14,16,20,31H,9,11,13,15H2,(H2,25,32)(H2,26,28,33)/t20-/m1/s1
  • InChiKey: KCCUBLLGAMGDJL-HXUWFJFHSA-N  

Network

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Synonyms

  • 1-[(1R)-3-[6-(benzylcarbamoylamino)indol-1-yl]-1-(hydroxymethyl)propyl]imidazole-4-carboxamide
  • 1-[(1R)-3-[6-[[(benzylamino)-oxomethyl]amino]-1-indolyl]-1-(hydroxymethyl)propyl]-4-imidazolecarboxamide
  • 1-[(2R)-1-hydroxy-4-[6-(phenylmethylcarbamoylamino)indol-1-yl]butan-2-yl]imidazole-4-carboxamide
  • 1-[(1R)-3-[6-(benzylcarbamoylamino)indol-1-yl]-1-methylol-propyl]imidazole-4-carboxamide
  • 1-[(1R)-1-(hydroxymethyl)-3-[6-(phenylmethylcarbamoylamino)indol-1-yl]propyl]imidazole-4-carboxamide
  • 1-[(1R)-1-(hydroxymethyl)-3-[6-[[oxo-(phenylmethylamino)methyl]amino]-1-indolyl]propyl]-4-imidazolecarboxamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens adenosine deaminase Starlite/ChEMBL References

Predicted pathogen targets for this compound

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

By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0161 0.7625 0.8179
Entamoeba histolytica adenosine deaminase, putative 0.0104 0.2877 0.5
Plasmodium falciparum adenosine deaminase 0.0104 0.2877 0.5
Mycobacterium leprae Probable adenosine deaminase Add (ADENOSINE AMINOHYDROLASE) 0.0104 0.2877 0.5
Brugia malayi calpain family protein 1 0.0182 0.9322 1
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0069 0 0.5
Trypanosoma brucei calpain-like protein, putative 0.0069 0 0.5
Echinococcus multilocularis calpain A 0.019 1 1
Mycobacterium ulcerans adenosine deaminase 0.0104 0.2877 0.5
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0069 0 0.5
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.019 1 1
Loa Loa (eye worm) hypothetical protein 0.007 0.01 0.0108
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.019 1 1
Trypanosoma brucei antigen, putative 0.0069 0 0.5
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0182 0.9322 0.9322
Toxoplasma gondii Adenosine/AMP deaminase domain-containing protein 0.0104 0.2877 0.5
Trichomonas vaginalis adenosine deaminase, putative 0.0104 0.2877 0.5
Loa Loa (eye worm) hypothetical protein 0.0134 0.5373 0.5764
Loa Loa (eye worm) hypothetical protein 0.007 0.01 0.0108
Trypanosoma brucei calpain-like protein, putative 0.0069 0 0.5
Trypanosoma cruzi calpain cysteine peptidase, putative 0.0069 0 0.5
Echinococcus multilocularis calpain family protein 1, d 0.0134 0.5373 0.5373
Toxoplasma gondii Adenosine/AMP deaminase domain-containing protein 0.0104 0.2877 0.5
Trichomonas vaginalis adenosine deaminase, putative 0.0104 0.2877 0.5
Loa Loa (eye worm) calpain family protein 1 0.0182 0.9322 1
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0069 0 0.5
Plasmodium vivax adenosine deaminase, putative 0.0104 0.2877 1
Loa Loa (eye worm) hypothetical protein 0.007 0.01 0.0108
Brugia malayi Adenosine/AMP deaminase family protein 0.0104 0.2877 0.3086
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0069 0 0.5
Leishmania major adenine aminohydrolase 0.0104 0.2877 1
Onchocerca volvulus 0.0113 0.3676 1
Loa Loa (eye worm) hypothetical protein 0.0104 0.2877 0.3086
Treponema pallidum adenosine deaminase 0.0104 0.2877 0.5
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0069 0 0.5
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0069 0 0.5
Schistosoma mansoni adenosine deaminase-related 0.0104 0.2877 0.2877
Schistosoma mansoni adenosine deaminase 0.0104 0.2877 0.2877
Echinococcus multilocularis adenosine deaminase 0.0104 0.2877 0.2877
Mycobacterium tuberculosis Probable adenosine deaminase Add (adenosine aminohydrolase) 0.0104 0.2877 0.5
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0069 0 0.5
Trypanosoma brucei calpain-like protein, putative 0.0069 0 0.5
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0069 0 0.5
Trypanosoma brucei cysteine peptidase, Clan CA, family C2, putative 0.0069 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0113 0.3676 0.3943
Echinococcus granulosus family C2 unassigned peptidase C02 family 0.019 1 1
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0069 0 0.5
Echinococcus multilocularis family C2 unassigned peptidase (C02 family) 0.019 1 1
Loa Loa (eye worm) calpain family protein 1 0.0134 0.5373 0.5764
Entamoeba histolytica adenosine deaminase, putative 0.0104 0.2877 0.5
Loa Loa (eye worm) hypothetical protein 0.007 0.01 0.0108
Loa Loa (eye worm) hypothetical protein 0.0182 0.9322 1
Trypanosoma brucei calpain-like protein, putative 0.0069 0 0.5
Brugia malayi calpain family protein 1 0.0182 0.9322 1
Echinococcus granulosus adenosine deaminase 0.0104 0.2877 0.2877
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0069 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 7.5 nM Inhibition of human adenosine deaminase (ADA) ChEMBL. 15239652
Ki (binding) = 7.5 nM Inhibition of human adenosine deaminase (ADA) ChEMBL. 15239652

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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