Detailed information for compound 208084

Basic information

Technical information
  • TDR Targets ID: 208084
  • Name: (3S)-3-benzyl-7-bromo-1-(1H-imidazol-5-ylmeth yl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzo diazepine
  • MW: 475.402 | Formula: C21H23BrN4O2S
  • H donors: 1 H acceptors: 3 LogP: 3.29 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Brc1ccc2c(c1)CN([C@H](CN2Cc1nc[nH]c1)Cc1ccccc1)S(=O)(=O)C
  • InChi: 1S/C21H23BrN4O2S/c1-29(27,28)26-12-17-10-18(22)7-8-21(17)25(13-19-11-23-15-24-19)14-20(26)9-16-5-3-2-4-6-16/h2-8,10-11,15,20H,9,12-14H2,1H3,(H,23,24)/t20-/m0/s1
  • InChiKey: YDXZCFLYIHUBSR-FQEVSTJZSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • (3S)-7-bromo-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-3-(phenylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine
  • (3S)-3-benzyl-7-bromo-1-(1H-imidazol-5-ylmethyl)-4-mesyl-3,5-dihydro-2H-1,4-benzodiazepine
  • (3S)-7-bromo-1-(3H-imidazol-4-ylmethyl)-4-methylsulfonyl-3-(phenylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine
  • (3S)-3-(benzyl)-7-bromo-1-(3H-imidazol-4-ylmethyl)-4-mesyl-3,5-dihydro-2H-1,4-benzodiazepine

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens farnesyltransferase, CAAX box, alpha Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative Get druggable targets OG5_128459 All targets in OG5_128459
Echinococcus granulosus protein farnesyltransferase alpha subunit Get druggable targets OG5_128459 All targets in OG5_128459
Plasmodium falciparum protein farnesyltransferase subunit alpha Get druggable targets OG5_128459 All targets in OG5_128459
Entamoeba histolytica protein farnesyltransferase alpha subunit, putative Get druggable targets OG5_128459 All targets in OG5_128459
Brugia malayi Protein prenyltransferase alpha subunit repeat containing protein Get druggable targets OG5_128459 All targets in OG5_128459
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128459 All targets in OG5_128459
Theileria parva hypothetical protein Get druggable targets OG5_128459 All targets in OG5_128459
Plasmodium vivax prenyltransferase alpha subunit, putative Get druggable targets OG5_128459 All targets in OG5_128459
Giardia lamblia Rab geranylgeranyltransferase Get druggable targets OG5_128459 All targets in OG5_128459
Plasmodium berghei protein farnesyltransferase subunit alpha, putative Get druggable targets OG5_128459 All targets in OG5_128459
Toxoplasma gondii hypothetical protein Get druggable targets OG5_128459 All targets in OG5_128459
Echinococcus multilocularis protein farnesyltransferase alpha subunit Get druggable targets OG5_128459 All targets in OG5_128459
Babesia bovis protein prenyltransferase alpha subunit repeat domain containing protein Get druggable targets OG5_128459 All targets in OG5_128459
Schistosoma mansoni protein farnesyltransferase alpha subunit Get druggable targets OG5_128459 All targets in OG5_128459
Candida albicans alpha subunit shared by C terminal CaaX Geranylgeranyltransferase I (Ram2p+Cdc43p) and farnesyltransferase (Ram2p+Ram1p) Get druggable targets OG5_128459 All targets in OG5_128459
Schistosoma japonicum ko:K05954 farnesyltransferase, CAAX box, alpha [EC:2.5.1.58 2.5.1.59], putative Get druggable targets OG5_128459 All targets in OG5_128459
Cryptosporidium hominis farnesyltransferase Get druggable targets OG5_128459 All targets in OG5_128459
Cryptosporidium parvum farnesyltransferase Get druggable targets OG5_128459 All targets in OG5_128459
Plasmodium knowlesi protein farnesyltransferase subunit alpha, putative Get druggable targets OG5_128459 All targets in OG5_128459
Trichomonas vaginalis protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative Get druggable targets OG5_128459 All targets in OG5_128459
Candida albicans alpha subunit shared by C terminal CaaX Geranylgeranyltransferase I (Ram2p+Cdc43p) and farnesyltransferase (Ram2p+Ram1p) Get druggable targets OG5_128459 All targets in OG5_128459
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative Get druggable targets OG5_128459 All targets in OG5_128459
Loa Loa (eye worm) prenyltransferase alpha subunit repeat containing protein Get druggable targets OG5_128459 All targets in OG5_128459
Neospora caninum hypothetical protein Get druggable targets OG5_128459 All targets in OG5_128459
Trichomonas vaginalis protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative Get druggable targets OG5_128459 All targets in OG5_128459

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
Plasmodium vivax prenyltransferase alpha subunit, putative 0.0193 0.5868 1
Schistosoma mansoni protein farnesyltransferase alpha subunit 0.0193 0.5868 0.558
Loa Loa (eye worm) hypothetical protein 0.0177 0.4988 0.8314
Brugia malayi Animal haem peroxidase family protein 0.0177 0.4988 0.8314
Trypanosoma cruzi protein farnesyltransferase, putative 0.0135 0.2543 0.5
Toxoplasma gondii hypothetical protein 0.0143 0.3017 1
Loa Loa (eye worm) hypothetical protein 0.0177 0.4988 0.8314
Brugia malayi Animal haem peroxidase family protein 0.0177 0.4988 0.8314
Loa Loa (eye worm) hypothetical protein 0.0177 0.4988 0.8314
Loa Loa (eye worm) hypothetical protein 0.0193 0.5868 1
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0265 1 1
Plasmodium falciparum protein farnesyltransferase subunit alpha 0.0193 0.5868 1
Loa Loa (eye worm) hypothetical protein 0.0177 0.4988 0.8314
Onchocerca volvulus Peroxidase homolog 0.0177 0.4988 1
Trypanosoma cruzi protein farnesyltransferase, putative 0.0135 0.2543 0.5
Schistosoma mansoni lipoxygenase 0.0265 1 1
Onchocerca volvulus 0.0177 0.4988 1
Loa Loa (eye worm) animal heme peroxidase 0.0177 0.4988 0.8314
Loa Loa (eye worm) hypothetical protein 0.0177 0.4988 0.8314
Giardia lamblia Rab geranylgeranyltransferase 0.0193 0.5868 1
Loa Loa (eye worm) hypothetical protein 0.0177 0.4988 0.8314
Onchocerca volvulus Peroxidase homolog 0.0177 0.4988 1
Loa Loa (eye worm) hypothetical protein 0.0177 0.4988 0.8314
Schistosoma mansoni protein farnesyltransferase subunit beta 0.0135 0.2543 0.2023
Echinococcus granulosus peroxidasin 0.0177 0.4988 0.3279
Loa Loa (eye worm) hypothetical protein 0.0177 0.4988 0.8314
Loa Loa (eye worm) animal heme peroxidase 0.0177 0.4988 0.8314
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.0193 0.5868 1
Brugia malayi Peroxidasin 0.0177 0.4988 0.8314
Schistosoma mansoni lipoxygenase 0.0185 0.5448 0.5131
Echinococcus multilocularis peroxidasin 0.0177 0.4988 0.3279
Loa Loa (eye worm) hypothetical protein 0.0177 0.4988 0.8314
Onchocerca volvulus Peroxidasin homolog 0.0177 0.4988 1
Onchocerca volvulus Dual oxidase homolog 0.0177 0.4988 1
Onchocerca volvulus Peroxidasin homolog 0.0177 0.4988 1
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.0193 0.5868 1
Onchocerca volvulus 0.0101 0.0651 0.1305
Brugia malayi Animal haem peroxidase family protein 0.0177 0.4988 0.8314
Brugia malayi Prenyltransferase and squalene oxidase repeat family protein 0.0135 0.2543 0.3626
Trichomonas vaginalis protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative 0.0143 0.3017 0.1427
Echinococcus multilocularis protein farnesyltransferase alpha subunit 0.0193 0.5868 0.4459
Schistosoma mansoni peroxidasin 0.0177 0.4988 0.4639
Brugia malayi Animal haem peroxidase family protein 0.0177 0.4988 0.8314
Loa Loa (eye worm) hypothetical protein 0.0177 0.4988 0.8314
Trypanosoma brucei protein farnesyltransferase beta subunit 0.0135 0.2543 0.5
Loa Loa (eye worm) blistered cuticle protein 3 0.0177 0.4988 0.8314
Loa Loa (eye worm) prenyltransferase alpha subunit repeat containing protein 0.0193 0.5868 1
Entamoeba histolytica protein farnesyltransferase alpha subunit, putative 0.0193 0.5868 1
Loa Loa (eye worm) hypothetical protein 0.0177 0.4988 0.8314
Onchocerca volvulus 0.0177 0.4988 1
Loa Loa (eye worm) hypothetical protein 0.0177 0.4988 0.8314
Schistosoma mansoni peroxidasin 0.0177 0.4988 0.4639
Loa Loa (eye worm) hypothetical protein 0.0177 0.4988 0.8314
Leishmania major farnesyltransferase beta subunit 0.0135 0.2543 0.5
Onchocerca volvulus Chorion peroxidase homolog 0.0177 0.4988 1
Trichomonas vaginalis protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative 0.0193 0.5868 1
Brugia malayi hypothetical protein 0.0177 0.4988 0.8314
Brugia malayi Animal haem peroxidase family protein 0.0177 0.4988 0.8314
Brugia malayi Protein prenyltransferase alpha subunit repeat containing protein 0.0193 0.5868 1
Onchocerca volvulus 0.0177 0.4988 1
Plasmodium vivax farnesyltransferase beta subunit, putative 0.0135 0.2543 0.3849
Echinococcus granulosus protein farnesyltransferase alpha subunit 0.0193 0.5868 0.4459
Loa Loa (eye worm) animal heme peroxidase 0.0177 0.4988 0.8314
Loa Loa (eye worm) hypothetical protein 0.0177 0.4988 0.8314
Loa Loa (eye worm) animal heme peroxidase 0.0177 0.4988 0.8314
Brugia malayi Blistered cuticle protein 3 0.0177 0.4988 0.8314
Loa Loa (eye worm) prenyltransferase and squalene oxidase repeat family protein 0.0135 0.2543 0.3626

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 437 nM Inhibition of purified recombinant human farnesyltransferase (FT) ChEMBL. 11020273
IC50 (binding) = 437 nM Inhibition of purified recombinant human farnesyltransferase (FT) ChEMBL. 11020273

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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