Detailed information for compound 214457

Basic information

Technical information
  • TDR Targets ID: 214457
  • Name: (2S)-2-[[2-(2-methylphenyl)-4-(pyridin-3-ylox ymethyl)-5-thiophen-2-ylbenzoyl]amino]-4-meth ylsulfanylbutanoic acid
  • MW: 532.674 | Formula: C29H28N2O4S2
  • H donors: 2 H acceptors: 4 LogP: 5.56 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: CSCC[C@@H](C(=O)O)NC(=O)c1cc(c2cccs2)c(cc1c1ccccc1C)COc1cccnc1
  • InChi: 1S/C29H28N2O4S2/c1-19-7-3-4-9-22(19)24-15-20(18-35-21-8-5-12-30-17-21)23(27-10-6-13-37-27)16-25(24)28(32)31-26(29(33)34)11-14-36-2/h3-10,12-13,15-17,26H,11,14,18H2,1-2H3,(H,31,32)(H,33,34)/t26-/m0/s1
  • InChiKey: CYSXUBHZRZNPQO-SANMLTNESA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (2S)-4-methylsulfanyl-2-[[2-(o-tolyl)-4-(3-pyridyloxymethyl)-5-(2-thienyl)benzoyl]amino]butanoic acid
  • (2S)-4-(methylthio)-2-[[[2-(o-tolyl)-4-(3-pyridyloxymethyl)-5-(2-thienyl)phenyl]-oxomethyl]amino]butanoic acid
  • (2S)-2-[[2-(2-methylphenyl)-4-(pyridin-3-yloxymethyl)-5-thiophen-2-yl-phenyl]carbonylamino]-4-methylsulfanyl-butanoic acid
  • (2S)-4-(methylthio)-2-[[2-(o-tolyl)-4-(3-pyridyloxymethyl)-5-(2-thienyl)benzoyl]amino]butyric acid
  • (2S)-2-[[2-(2-methylphenyl)-4-(3-pyridyloxymethyl)-5-(2-thienyl)benzoyl]amino]-4-methylsulfanyl-butanoic acid
  • (2S)-2-[[[2-(2-methylphenyl)-4-(3-pyridyloxymethyl)-5-(2-thienyl)phenyl]-oxomethyl]amino]-4-(methylthio)butanoic acid
  • (2S)-2-[[2-(2-methylphenyl)-4-(3-pyridyloxymethyl)-5-(2-thienyl)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
Giardia lamblia Prenyltransferase 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 knowlesi conserved Plasmodium protein, unknown function 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
Trypanosoma cruzi protein farnesyltransferase, putative 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
Trichomonas vaginalis type I geranylgeranyltransferase beta subunit, putative Get druggable targets OG5_128081 All targets in OG5_128081
Entamoeba histolytica 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
Trypanosoma cruzi protein farnesyltransferase, putative 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
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
Trichomonas vaginalis geranylgeranyl transferase type 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
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 berghei protein farnesyltransferase subunit beta, putative 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
Echinococcus multilocularis protein farnesyltransferase subunit beta 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
Trichomonas vaginalis geranylgeranyl transferase type II 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
Leishmania major farnesyltransferase beta subunit 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
Theileria parva farnesyltransferase 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
Trypanosoma brucei protein farnesyltransferase beta subunit 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
Echinococcus granulosus protein farnesyltransferase subunit beta 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
Leishmania donovani farnesyltransferase beta subunit 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
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
Loa Loa (eye worm) prenyltransferase and squalene oxidase repeat family protein 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
Plasmodium falciparum protein farnesyltransferase subunit beta 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
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
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0075 0.0136 0.0106
Echinococcus multilocularis FTZ F1 alpha 0.0075 0.0136 0.0107
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0075 0.0136 0.0621
Brugia malayi nuclear hormone receptor 0.1423 0.9719 1
Brugia malayi nuclear receptor NHR-88 0.0075 0.0136 0.0055
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0075 0.0136 0.0621
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0075 0.0136 0.0107
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0075 0.0136 0.0107
Trichomonas vaginalis geranylgeranyl transferase type beta subunit, putative 0.0067 0.0083 0.5
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0075 0.0136 0.0106
Brugia malayi Steroid receptor seven-up type 2 0.0075 0.0136 0.0055
Schistosoma mansoni retinoic acid receptor RXR 0.0188 0.0938 1
Giardia lamblia Prenyltransferase 0.0067 0.0083 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0075 0.0136 0.0055
Loa Loa (eye worm) steroid hormone receptor 0.0075 0.0136 0.0055
Loa Loa (eye worm) hypothetical protein 0.0075 0.0136 0.0055
Loa Loa (eye worm) hypothetical protein 0.0075 0.0136 0.0055
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0075 0.0136 0.0107
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0075 0.0136 0.0107
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0075 0.0136 0.0106
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0075 0.0136 0.0055
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0075 0.0136 0.0106
Brugia malayi ecdysteroid receptor 0.0075 0.0136 0.0055
Leishmania major farnesyltransferase beta subunit 0.0067 0.0083 1
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative 0.0067 0.0083 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0075 0.0136 0.0055
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0075 0.0136 0.0055
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0075 0.0136 0.0055
Echinococcus granulosus FTZ F1 alpha 0.0075 0.0136 0.0106
Entamoeba histolytica protein farnesyltransferase beta subunit, putative 0.0067 0.0083 0.5
Loa Loa (eye worm) hypothetical protein 0.0075 0.0136 0.0055
Brugia malayi Nuclear hormone receptor-like 1 0.0075 0.0136 0.0055
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0075 0.0136 0.0055
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0148 0.0657 0.116
Schistosoma mansoni nuclear hormone receptor 0.0075 0.0136 0.0621
Trichomonas vaginalis geranylgeranyl transferase type I beta subunit, putative 0.0067 0.0083 0.5
Loa Loa (eye worm) hypothetical protein 0.1388 0.9469 0.974
Plasmodium vivax farnesyltransferase beta subunit, putative 0.0067 0.0083 0.5
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0075 0.0136 0.0055
Brugia malayi Serotonin receptor 0.0517 0.3279 0.3316
Loa Loa (eye worm) nuclear receptor nhr-7B 0.1423 0.9719 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0075 0.0136 0.0107
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0075 0.0136 0.0055
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0075 0.0136 0.0055
Trypanosoma cruzi lanosterol synthase, putative 0.0074 0.013 1
Loa Loa (eye worm) hypothetical protein 0.0075 0.0136 0.0055
Brugia malayi nuclear hormone receptor 0.0075 0.0136 0.0055
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0075 0.0136 0.0055
Loa Loa (eye worm) hypothetical protein 0.0075 0.0136 0.0055
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0075 0.0136 0.0055
Plasmodium falciparum protein farnesyltransferase subunit beta 0.0067 0.0083 0.5
Schistosoma mansoni steroid hormone receptor ad4bp 0.0075 0.0136 0.0621
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0075 0.0136 0.0055
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0075 0.0136 0.0055
Echinococcus multilocularis conserved hypothetical protein 0.0764 0.5032 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0075 0.0136 0.0055
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0075 0.0136 0.0055
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative 0.0067 0.0083 0.5
Echinococcus multilocularis thyroid hormone receptor alpha 0.0075 0.0136 0.0107
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0075 0.0136 0.0621
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative 0.0067 0.0083 0.5
Trichomonas vaginalis type I geranylgeranyltransferase beta subunit, putative 0.0067 0.0083 0.5
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0075 0.0136 0.0055
Loa Loa (eye worm) hypothetical protein 0.0075 0.0136 0.0055
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0075 0.0136 0.0055
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0075 0.0136 0.0106
Schistosoma mansoni thyroid hormone receptor 0.0075 0.0136 0.0621
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0075 0.0136 0.0621
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0075 0.0136 0.0055
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0075 0.0136 0.0621
Loa Loa (eye worm) hypothetical protein 0.0075 0.0136 0.0055
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0075 0.0136 0.0107
Schistosoma mansoni RAR-like nuclear receptor 0.0075 0.0136 0.0621
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0075 0.0136 0.0055
Schistosoma mansoni thyroid hormone receptor 0.0075 0.0136 0.0621
Brugia malayi steroid hormone receptor 0.0075 0.0136 0.0055
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0075 0.0136 0.0621
Trypanosoma cruzi lanosterol synthase, putative 0.0074 0.013 1
Loa Loa (eye worm) hypothetical protein 0.0075 0.0136 0.0055
Toxoplasma gondii prenyltransferase and squalene oxidase repeat-containing protein 0.0067 0.0083 0.5
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0075 0.0136 0.0106
Schistosoma mansoni coup transcription factor 0.0075 0.0136 0.0621
Echinococcus multilocularis ecdysone induced protein 78C 0.0075 0.0136 0.0107
Mycobacterium tuberculosis Halimadienyl diphosphate synthase 0.0074 0.013 0.5
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0075 0.0136 0.0055
Trypanosoma brucei lanosterol synthase 0.0074 0.013 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0075 0.0136 0.0055
Echinococcus granulosus ecdysone induced protein 78C 0.0075 0.0136 0.0106
Echinococcus granulosus hypothetical protein 0.0772 0.5088 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0188 0.0938 0.1707

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 510 nM In vitro inhibition of farnesyltransferase purified from bovine brain using scintillation proximity assay ChEMBL. 10479301
IC50 (binding) = 510 nM In vitro inhibition of farnesyltransferase purified from bovine brain using scintillation proximity assay ChEMBL. 10479301
ND (functional) 0 Inhibition of Ha-Ras processing in subconfluent NIH3T3 ras-transformed cells; Not determined ChEMBL. 10479301

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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