Detailed information for compound 38806

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 478.565 | Formula: C28H22N4O2S
  • H donors: 0 H acceptors: 4 LogP: 4.84 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1ccc(cc1c1cccc2c1cccc2)N(S(=O)(=O)c1ccccc1)Cc1cncn1C
  • InChi: 1S/C28H22N4O2S/c1-31-20-30-18-24(31)19-32(35(33,34)25-10-3-2-4-11-25)23-15-14-22(17-29)28(16-23)27-13-7-9-21-8-5-6-12-26(21)27/h2-16,18,20H,19H2,1H3
  • InChiKey: INVYLRFQZDSPQW-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Bos taurus Geranylgeranyl transferase type I Starlite/ChEMBL References
Bos taurus Protein farnesyltransferase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Prenyltransferase and squalene oxidase repeat family protein Get druggable targets OG5_129786 All targets in OG5_129786
Cryptosporidium hominis chain B, structure of fpt bound to ggpp 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
Candida albicans beta subunit of C terminal CaaX Geranylgeranyltransferase I (Ram2p+Cdc43p) Get druggable targets OG5_129786 All targets in OG5_129786
Entamoeba histolytica geranylgeranyl transferase beta subunit Get druggable targets OG5_129786 All targets in OG5_129786
Cryptosporidium parvum protein geranyl-geranyltransferase beta subunit Get druggable targets OG5_128081 All targets in OG5_128081
Echinococcus multilocularis geranylgeranyl transferase type I beta subunit Get druggable targets OG5_129786 All targets in OG5_129786
Giardia lamblia Prenyltransferase 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
Trichomonas vaginalis geranylgeranyl transferase type I beta subunit, putative Get druggable targets OG5_129786 All targets in OG5_129786
Candida albicans beta subunit of C terminal CaaX Geranylgeranyltransferase I (Ram2p+Cdc43p) Get druggable targets OG5_129786 All targets in OG5_129786
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative Get druggable targets OG5_128081 All targets in OG5_128081
Schistosoma mansoni geranylgeranyl transferase type I beta subunit Get druggable targets OG5_129786 All targets in OG5_129786
Loa Loa (eye worm) prenyltransferase and squalene oxidase repeat family protein Get druggable targets OG5_129786 All targets in OG5_129786
Trypanosoma brucei gambiense protein 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
Leishmania infantum 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
Trypanosoma brucei protein farnesyltransferase beta subunit 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
Babesia bovis prenyltransferase and squalene oxidase repeat family protein 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
Neospora caninum protein farnesyltranstransferase 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
Brugia malayi Prenyltransferase and squalene oxidase repeat family protein 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
Loa Loa (eye worm) prenyltransferase and squalene oxidase repeat family protein 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
Leishmania mexicana farnesyltransferase beta subunit 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
Plasmodium knowlesi conserved Plasmodium protein, unknown function 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
Trichomonas vaginalis type I geranylgeranyltransferase beta subunit, putative 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
Trypanosoma cruzi protein farnesyltransferase, 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 knowlesi protein farnesyltransferase subunit beta, putative Get druggable targets OG5_128081 All targets in OG5_128081
Echinococcus granulosus geranylgeranyl transferase type I beta subunit Get druggable targets OG5_129786 All targets in OG5_129786
Leishmania donovani farnesyltransferase beta subunit 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
Schistosoma japonicum ko:K05955 protein geranylgeranyltransferase type I, beta subunit [EC:2.5.1.59], putative Get druggable targets OG5_129786 All targets in OG5_129786
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
Plasmodium falciparum protein farnesyltransferase subunit beta 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
Schistosoma japonicum ko:K05954 farnesyltransferase, CAAX box, beta [EC:2.5.1.58], 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
Trypanosoma cruzi protein farnesyltransferase, putative Get druggable targets OG5_128081 All targets in OG5_128081
Schistosoma mansoni geranylgeranyl transferase type I beta subunit Get druggable targets OG5_129786 All targets in OG5_129786

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Dictyostelium discoideum protein farnesyltransferase beta subunit Geranylgeranyl transferase type I   377 aa 370 aa 27.3 %
Trypanosoma brucei gambiense protein farnesyltransferase beta subunit, putative Geranylgeranyl transferase type I   377 aa 361 aa 26.3 %
Brugia malayi Prenyltransferase and squalene oxidase repeat family protein Geranylgeranyl transferase type I   377 aa 327 aa 28.7 %
Onchocerca volvulus Geranylgeranyl transferase type I   377 aa 327 aa 28.1 %
Leishmania donovani farnesyltransferase beta subunit Geranylgeranyl transferase type I   377 aa 350 aa 26.3 %
Candida albicans similar to S. cerevisiae RAM1 (YDL090C) beta subunit of farnesyl transferase (Ram1p+Ram2p), involved in prenylation of RAS prote Geranylgeranyl transferase type I   377 aa 360 aa 24.2 %
Plasmodium falciparum geranylgeranyl transferase type2 beta subunit, putative Geranylgeranyl transferase type I   377 aa 357 aa 25.2 %
Leishmania mexicana farnesyltransferase beta subunit Geranylgeranyl transferase type I   377 aa 340 aa 25.9 %
Leishmania major farnesyltransferase beta subunit Geranylgeranyl transferase type I   377 aa 352 aa 26.1 %
Cryptosporidium parvum protein geranyl-geranyltransferase beta subunit Geranylgeranyl transferase type I   377 aa 349 aa 26.1 %
Trypanosoma brucei protein farnesyltransferase beta subunit Geranylgeranyl transferase type I   377 aa 361 aa 26.3 %
Cryptosporidium hominis chain B, structure of fpt bound to ggpp Geranylgeranyl transferase type I   377 aa 349 aa 25.5 %
Leishmania braziliensis farnesyltransferase beta subunit Geranylgeranyl transferase type I   377 aa 349 aa 24.9 %
Trypanosoma cruzi protein farnesyltransferase, putative Geranylgeranyl transferase type I   377 aa 303 aa 28.4 %
Onchocerca volvulus FAD-linked sulfhydryl oxidase ALR homolog Geranylgeranyl transferase type I   377 aa 319 aa 27.6 %
Candida albicans similar to S. cerevisiae RAM1 (YDL090C) beta subunit of farnesyl transferase (Ram1p+Ram2p), involved in prenylation of RAS prote Geranylgeranyl transferase type I   377 aa 378 aa 23.8 %
Schistosoma mansoni protein farnesyltransferase subunit beta Geranylgeranyl transferase type I   377 aa 381 aa 25.7 %
Loa Loa (eye worm) prenyltransferase and squalene oxidase repeat family protein Geranylgeranyl transferase type I   377 aa 361 aa 26.6 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Entamoeba histolytica DEAD/DEAH box helicase, putative 0.0344 1 1
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0344 1 1
Plasmodium vivax RNA helicase-1, putative 0.0344 1 0.5
Echinococcus granulosus eukaryotic initiation factor 4A 0.0344 1 1
Plasmodium falciparum eukaryotic initiation factor 4A 0.0344 1 0.5
Mycobacterium tuberculosis Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog) 0.0344 1 1
Onchocerca volvulus Eukaryotic initiation factor 4A homolog 0.0344 1 0.5
Echinococcus granulosus eukaryotic initiation factor 4A III 0.0344 1 1
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0344 1 1
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0344 1 1
Leishmania major eukaryotic initiation factor 4a, putative 0.0344 1 1
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0344 1 1
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0344 1 1
Leishmania major eukaryotic initiation factor 4a, putative 0.0344 1 1
Trypanosoma brucei Eukaryotic initiation factor 4A-1 0.0344 1 1
Echinococcus multilocularis eukaryotic initiation factor 4A III 0.0344 1 1
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0344 1 1
Echinococcus multilocularis eukaryotic initiation factor 4A 0.0344 1 1
Toxoplasma gondii eukaryotic initiation factor-4A, putative 0.0344 1 0.5
Treponema pallidum ATP-dependent RNA helicase 0.0344 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0344 1 1
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0344 1 1
Giardia lamblia Translation initiation factor eIF-4A, putative 0.0344 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 18 nM In vitro inhibitory activity of the compound against farnesyltransferase (FTase) ChEMBL. 12657284
IC50 (binding) = 18 nM In vitro inhibitory activity of the compound against farnesyltransferase (FTase) ChEMBL. 12657284
IC50 (binding) = 1900 nM In vitro inhibition of geranylgeranyltransferase. ChEMBL. 12657284
IC50 (binding) = 1900 nM In vitro inhibition of geranylgeranyltransferase. ChEMBL. 12657284

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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