Detailed information for compound 233110

Basic information

Technical information
  • TDR Targets ID: 233110
  • Name: (2S)-2-[[2-(2-ethylphenyl)-4-(pyridin-3-yloxy methyl)benzoyl]amino]-4-methylsulfanylbutanoi c acid
  • MW: 464.577 | Formula: C26H28N2O4S
  • H donors: 2 H acceptors: 4 LogP: 4.65 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: CSCC[C@@H](C(=O)O)NC(=O)c1ccc(cc1c1ccccc1CC)COc1cccnc1
  • InChi: 1S/C26H28N2O4S/c1-3-19-7-4-5-9-21(19)23-15-18(17-32-20-8-6-13-27-16-20)10-11-22(23)25(29)28-24(26(30)31)12-14-33-2/h4-11,13,15-16,24H,3,12,14,17H2,1-2H3,(H,28,29)(H,30,31)/t24-/m0/s1
  • InChiKey: QNAFAZZAFRTFMZ-DEOSSOPVSA-N  

Network

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Synonyms

  • (2S)-2-[[2-(2-ethylphenyl)-4-(3-pyridyloxymethyl)benzoyl]amino]-4-methylsulfanyl-butanoic acid
  • (2S)-2-[[[2-(2-ethylphenyl)-4-(3-pyridyloxymethyl)phenyl]-oxomethyl]amino]-4-(methylthio)butanoic acid
  • (2S)-2-[[2-(2-ethylphenyl)-4-(pyridin-3-yloxymethyl)phenyl]carbonylamino]-4-methylsulfanyl-butanoic acid
  • (2S)-2-[[2-(2-ethylphenyl)-4-(3-pyridyloxymethyl)benzoyl]amino]-4-(methylthio)butyric acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Bos taurus Protein farnesyltransferase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Entamoeba histolytica protein farnesyltransferase beta subunit, putative Get druggable targets OG5_128081 All targets in OG5_128081
Schistosoma mansoni protein farnesyltransferase subunit beta Get druggable targets OG5_128081 All targets in OG5_128081
Loa Loa (eye worm) prenyltransferase and squalene oxidase repeat family protein Get druggable targets OG5_128081 All targets in OG5_128081
Plasmodium knowlesi protein farnesyltransferase subunit beta, putative Get druggable targets OG5_128081 All targets in OG5_128081
Trypanosoma brucei protein farnesyltransferase beta subunit Get druggable targets OG5_128081 All targets in OG5_128081
Leishmania major farnesyltransferase beta subunit Get druggable targets OG5_128081 All targets in OG5_128081
Theileria parva farnesyltransferase beta subunit, putative Get druggable targets OG5_128081 All targets in OG5_128081
Plasmodium falciparum protein farnesyltransferase subunit beta Get druggable targets OG5_128081 All targets in OG5_128081
Trypanosoma cruzi protein farnesyltransferase, putative Get druggable targets OG5_128081 All targets in OG5_128081
Echinococcus multilocularis protein farnesyltransferase subunit beta Get druggable targets OG5_128081 All targets in OG5_128081
Babesia bovis prenyltransferase and squalene oxidase repeat family protein Get druggable targets OG5_128081 All targets in OG5_128081
Plasmodium vivax conserved Plasmodium protein, unknown function Get druggable targets OG5_128081 All targets in OG5_128081
Schistosoma japonicum ko:K05954 farnesyltransferase, CAAX box, beta [EC:2.5.1.58], putative Get druggable targets OG5_128081 All targets in OG5_128081
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative Get druggable targets OG5_128081 All targets in OG5_128081
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative Get druggable targets OG5_128081 All targets in OG5_128081
Plasmodium berghei protein farnesyltransferase subunit beta, putative Get druggable targets OG5_128081 All targets in OG5_128081
Neospora caninum protein farnesyltranstransferase beta subunit, putative Get druggable targets OG5_128081 All targets in OG5_128081
Plasmodium yoelii Prenyltransferase and squalene oxidase repeat, putative Get druggable targets OG5_128081 All targets in OG5_128081
Leishmania infantum farnesyltransferase beta subunit Get druggable targets OG5_128081 All targets in OG5_128081
Trypanosoma cruzi protein farnesyltransferase, putative Get druggable targets OG5_128081 All targets in OG5_128081
Giardia lamblia Prenyltransferase Get druggable targets OG5_128081 All targets in OG5_128081
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative Get druggable targets OG5_128081 All targets in OG5_128081
Brugia malayi Prenyltransferase and squalene oxidase repeat family protein Get druggable targets OG5_128081 All targets in OG5_128081
Leishmania donovani farnesyltransferase beta subunit Get druggable targets OG5_128081 All targets in OG5_128081
Candida albicans similar to S. cerevisiae RAM1 (YDL090C) beta subunit of farnesyl transferase (Ram1p+Ram2p), involved in prenylation of RAS prote Get druggable targets OG5_128081 All targets in OG5_128081
Plasmodium knowlesi conserved Plasmodium protein, unknown function Get druggable targets OG5_128081 All targets in OG5_128081
Trichomonas vaginalis geranylgeranyl transferase type beta subunit, putative Get druggable targets OG5_128081 All targets in OG5_128081
Candida albicans similar to S. cerevisiae RAM1 (YDL090C) beta subunit of farnesyl transferase (Ram1p+Ram2p), involved in prenylation of RAS prote Get druggable targets OG5_128081 All targets in OG5_128081
Plasmodium vivax farnesyltransferase beta subunit, putative Get druggable targets OG5_128081 All targets in OG5_128081
Toxoplasma gondii prenyltransferase and squalene oxidase repeat-containing protein Get druggable targets OG5_128081 All targets in OG5_128081
Trichomonas vaginalis type I geranylgeranyltransferase beta subunit, putative Get druggable targets OG5_128081 All targets in OG5_128081
Trichomonas vaginalis geranylgeranyl transferase type I beta subunit, putative Get druggable targets OG5_128081 All targets in OG5_128081
Cryptosporidium parvum protein geranyl-geranyltransferase beta subunit Get druggable targets OG5_128081 All targets in OG5_128081
Trypanosoma brucei gambiense protein farnesyltransferase beta subunit, putative Get druggable targets OG5_128081 All targets in OG5_128081
Leishmania mexicana farnesyltransferase beta subunit Get druggable targets OG5_128081 All targets in OG5_128081
Cryptosporidium hominis chain B, structure of fpt bound to ggpp Get druggable targets OG5_128081 All targets in OG5_128081
Echinococcus granulosus protein farnesyltransferase subunit beta Get druggable targets OG5_128081 All targets in OG5_128081
Leishmania braziliensis farnesyltransferase beta subunit Get druggable targets OG5_128081 All targets in OG5_128081

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 farnesyltransferase beta subunit, putative 0.0067 0.3758 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0098 1 1
Toxoplasma gondii prenyltransferase and squalene oxidase repeat-containing protein 0.0067 0.3758 0.5
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative 0.0067 0.3758 0.5
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative 0.0067 0.3758 0.5
Echinococcus granulosus protein farnesyltransferase subunit beta 0.0067 0.3758 0.5
Schistosoma mansoni protein farnesyltransferase subunit beta 0.0067 0.3758 1
Trypanosoma cruzi lanosterol synthase, putative 0.0074 0.5103 1
Trichomonas vaginalis geranylgeranyl transferase type beta subunit, putative 0.0067 0.3758 0.5
Brugia malayi Prenyltransferase and squalene oxidase repeat family protein 0.0067 0.3758 0.0181
Loa Loa (eye worm) hypothetical protein 0.0098 1 1
Plasmodium falciparum protein farnesyltransferase subunit beta 0.0067 0.3758 0.5
Leishmania major farnesyltransferase beta subunit 0.0067 0.3758 1
Trichomonas vaginalis geranylgeranyl transferase type I beta subunit, putative 0.0067 0.3758 0.5
Trypanosoma cruzi lanosterol synthase, putative 0.0074 0.5103 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0098 1 1
Trypanosoma brucei lanosterol synthase 0.0074 0.5103 1
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative 0.0067 0.3758 0.5
Loa Loa (eye worm) prenyltransferase and squalene oxidase repeat family protein 0.0067 0.3758 0.0181
Giardia lamblia Prenyltransferase 0.0067 0.3758 0.5
Echinococcus multilocularis protein farnesyltransferase subunit beta 0.0067 0.3758 0.5
Entamoeba histolytica protein farnesyltransferase beta subunit, putative 0.0067 0.3758 0.5
Mycobacterium tuberculosis Halimadienyl diphosphate synthase 0.0074 0.5103 0.5
Trichomonas vaginalis type I geranylgeranyltransferase beta subunit, putative 0.0067 0.3758 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) < 0.1 uM Inhibition of Ha-Ras processing in NIH3T3 Ras transformed cells. ChEMBL. 9784104
EC50 (functional) < 0.1 uM Inhibition of Ha-Ras processing in NIH3T3 Ras transformed cells. ChEMBL. 9784104
IC50 (binding) = 0.35 nM In vitro inhibition of farnesyltransferase from bovine brain ChEMBL. 9784104
IC50 (binding) = 0.35 nM In vitro inhibition of farnesyltransferase from bovine brain ChEMBL. 9784104

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mus musculus ChEMBL23 9784104

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.