Detailed information for compound 106783

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 711.691 | Formula: C26H35F6N3O9S2
  • H donors: 5 H acceptors: 8 LogP: 1.2 Rotable bonds: 17
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.CSCC[C@@H](C(=O)O)NC(=O)[C@@H]1C[C@@H](CN1C(=O)CCC[C@H](CS)N)Oc1ccccc1
  • InChi: 1S/C22H33N3O5S2.2C2HF3O2/c1-32-11-10-18(22(28)29)24-21(27)19-12-17(30-16-7-3-2-4-8-16)13-25(19)20(26)9-5-6-15(23)14-31;2*3-2(4,5)1(6)7/h2-4,7-8,15,17-19,31H,5-6,9-14,23H2,1H3,(H,24,27)(H,28,29);2*(H,6,7)/t15-,17+,18+,19+;;/m1../s1
  • InChiKey: QTWVLKLGJWFKML-NRFMPISESA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

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

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma brucei gambiense protein farnesyltransferase beta subunit, putative 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 vivax conserved Plasmodium protein, unknown function Get druggable targets OG5_128081 All targets in OG5_128081
Entamoeba histolytica geranylgeranyl transferase beta subunit Get druggable targets OG5_129786 All targets in OG5_129786
Leishmania braziliensis farnesyltransferase beta subunit 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
Loa Loa (eye worm) prenyltransferase and squalene oxidase repeat family protein Get druggable targets OG5_129786 All targets in OG5_129786
Plasmodium berghei protein farnesyltransferase subunit beta, putative 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
Leishmania mexicana 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
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
Plasmodium knowlesi conserved Plasmodium protein, unknown function 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
Entamoeba histolytica protein farnesyltransferase 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_129786 All targets in OG5_129786
Echinococcus granulosus protein farnesyltransferase subunit beta 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
Trypanosoma cruzi protein farnesyltransferase, 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
Trichomonas vaginalis type I geranylgeranyltransferase 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
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
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
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
Schistosoma mansoni geranylgeranyl transferase type I beta subunit Get druggable targets OG5_129786 All targets in OG5_129786
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
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
Cryptosporidium parvum protein geranyl-geranyltransferase 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
Candida albicans beta subunit of C terminal CaaX Geranylgeranyltransferase I (Ram2p+Cdc43p) 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
Schistosoma mansoni geranylgeranyl transferase type I beta subunit Get druggable targets OG5_129786 All targets in OG5_129786
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
Trichomonas vaginalis geranylgeranyl transferase type I beta subunit, 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
Plasmodium yoelii Prenyltransferase and squalene oxidase repeat, putative 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
Plasmodium falciparum protein farnesyltransferase subunit beta 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
Leishmania major farnesyltransferase beta subunit 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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum geranylgeranyl transferase type2 beta subunit, putative Geranylgeranyl transferase type I   377 aa 357 aa 25.2 %
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 %
Trypanosoma brucei protein farnesyltransferase beta subunit Geranylgeranyl transferase type I   377 aa 361 aa 26.3 %
Onchocerca volvulus Geranylgeranyl transferase type I   377 aa 327 aa 28.1 %
Trypanosoma cruzi protein farnesyltransferase, putative Geranylgeranyl transferase type I   377 aa 303 aa 28.4 %
Brugia malayi Prenyltransferase and squalene oxidase repeat family protein Geranylgeranyl transferase type I   377 aa 327 aa 28.7 %
Cryptosporidium hominis chain B, structure of fpt bound to ggpp Geranylgeranyl transferase type I   377 aa 349 aa 25.5 %
Loa Loa (eye worm) prenyltransferase and squalene oxidase repeat family protein Geranylgeranyl transferase type I   377 aa 361 aa 26.6 %
Onchocerca volvulus FAD-linked sulfhydryl oxidase ALR homolog Geranylgeranyl transferase type I   377 aa 319 aa 27.6 %
Trypanosoma brucei gambiense protein farnesyltransferase beta subunit, putative Geranylgeranyl transferase type I   377 aa 361 aa 26.3 %
Leishmania braziliensis farnesyltransferase beta subunit Geranylgeranyl transferase type I   377 aa 349 aa 24.9 %
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 %
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 %
Cryptosporidium parvum protein geranyl-geranyltransferase beta subunit Geranylgeranyl transferase type I   377 aa 349 aa 26.1 %
Leishmania donovani farnesyltransferase beta subunit Geranylgeranyl transferase type I   377 aa 350 aa 26.3 %
Dictyostelium discoideum protein farnesyltransferase beta subunit Geranylgeranyl transferase type I   377 aa 370 aa 27.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative 0.0086 0.3639 0.4019
Echinococcus multilocularis geranylgeranyl transferase type I beta subunit 0.0138 0.9054 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0095 0.4572 0.505
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0095 0.4572 0.505
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0095 0.4572 0.505
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0095 0.4572 0.505
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0095 0.4572 0.505
Plasmodium falciparum protein farnesyltransferase subunit beta 0.0086 0.3639 1
Schistosoma mansoni retinoic acid receptor RXR 0.0095 0.4572 0.505
Echinococcus granulosus protein farnesyltransferase subunit beta 0.0086 0.3639 0.4019
Brugia malayi photoreceptor-specific nuclear receptor 0.0095 0.4572 0.505
Loa Loa (eye worm) hypothetical protein 0.0095 0.4572 0.505
Schistosoma mansoni steroid hormone receptor ad4bp 0.0095 0.4572 0.505
Trypanosoma brucei protein farnesyltransferase beta subunit 0.0086 0.3639 0.3639
Giardia lamblia Prenyltransferase 0.0086 0.3639 1
Trichomonas vaginalis geranylgeranyl transferase type beta subunit, putative 0.0086 0.3639 0.4019
Loa Loa (eye worm) hypothetical protein 0.0095 0.4572 0.505
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0095 0.4572 0.505
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0095 0.4572 0.505
Loa Loa (eye worm) prenyltransferase and squalene oxidase repeat family protein 0.0138 0.9054 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0095 0.4572 0.505
Schistosoma mansoni geranylgeranyl transferase type I beta subunit 0.0138 0.9054 1
Echinococcus multilocularis FTZ F1 alpha 0.0095 0.4572 0.505
Entamoeba histolytica protein farnesyltransferase beta subunit, putative 0.0086 0.3639 0.4019
Echinococcus multilocularis ecdysone induced protein 78C 0.0095 0.4572 0.505
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0095 0.4572 0.505
Schistosoma mansoni thyroid hormone receptor 0.0095 0.4572 0.505
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative 0.0086 0.3639 0.4019
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0095 0.4572 0.505
Trypanosoma cruzi lanosterol synthase, putative 0.0148 1 1
Trypanosoma cruzi protein farnesyltransferase, putative 0.0086 0.3639 0.3639
Loa Loa (eye worm) prenyltransferase and squalene oxidase repeat family protein 0.0086 0.3639 0.4019
Brugia malayi steroid hormone receptor 0.0095 0.4572 0.505
Loa Loa (eye worm) hypothetical protein 0.0095 0.4572 0.505
Onchocerca volvulus 0.0095 0.4572 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0095 0.4572 0.505
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0095 0.4572 0.505
Echinococcus multilocularis protein farnesyltransferase subunit beta 0.0086 0.3639 0.4019
Onchocerca volvulus Bile acid receptor homolog 0.0095 0.4572 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0095 0.4572 0.505
Brugia malayi Prenyltransferase and squalene oxidase repeat family protein 0.0086 0.3639 0.4019
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0095 0.4572 0.505
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0095 0.4572 0.505
Leishmania major farnesyltransferase beta subunit 0.0086 0.3639 0.5812
Trichomonas vaginalis geranylgeranyl transferase type I beta subunit, putative 0.0086 0.3639 0.4019
Loa Loa (eye worm) hypothetical protein 0.0095 0.4572 0.505
Toxoplasma gondii prenyltransferase and squalene oxidase repeat-containing protein 0.0086 0.3639 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0095 0.4572 0.505
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0095 0.4572 0.505
Plasmodium vivax farnesyltransferase beta subunit, putative 0.0086 0.3639 1
Loa Loa (eye worm) hypothetical protein 0.0095 0.4572 0.505
Schistosoma mansoni protein farnesyltransferase subunit beta 0.0086 0.3639 0.4019
Echinococcus multilocularis thyroid hormone receptor alpha 0.0095 0.4572 0.505
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0095 0.4572 0.505
Echinococcus granulosus ecdysone induced protein 78C 0.0095 0.4572 0.505
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0095 0.4572 0.505
Echinococcus granulosus FTZ F1 alpha 0.0095 0.4572 0.505
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0095 0.4572 0.505
Schistosoma mansoni RAR-like nuclear receptor 0.0095 0.4572 0.505
Schistosoma mansoni geranylgeranyl transferase type I beta subunit 0.0138 0.9054 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0095 0.4572 0.505
Echinococcus granulosus geranylgeranyl transferase type I beta subunit 0.0138 0.9054 1
Loa Loa (eye worm) hypothetical protein 0.0095 0.4572 0.505
Trypanosoma brucei lanosterol synthase 0.0148 1 1
Brugia malayi Steroid receptor seven-up type 2 0.0095 0.4572 0.505
Schistosoma mansoni thyroid hormone receptor 0.0095 0.4572 0.505
Brugia malayi Prenyltransferase and squalene oxidase repeat family protein 0.0138 0.9054 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0095 0.4572 1
Trypanosoma cruzi protein farnesyltransferase, putative 0.0086 0.3639 0.3639
Trichomonas vaginalis type I geranylgeranyltransferase beta subunit, putative 0.0086 0.3639 0.4019
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0095 0.4572 0.505
Brugia malayi Nuclear hormone receptor-like 1 0.0095 0.4572 0.505
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0095 0.4572 0.505
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0095 0.4572 0.505
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0095 0.4572 0.505
Loa Loa (eye worm) steroid hormone receptor 0.0095 0.4572 0.505
Loa Loa (eye worm) hypothetical protein 0.0095 0.4572 0.505
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0095 0.4572 0.505
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0095 0.4572 0.505
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative 0.0086 0.3639 0.4019
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0095 0.4572 0.505
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0095 0.4572 0.505
Brugia malayi nuclear hormone receptor 0.0095 0.4572 0.505
Brugia malayi ecdysteroid receptor 0.0095 0.4572 0.505
Brugia malayi nuclear receptor NHR-88 0.0095 0.4572 0.505
Trichomonas vaginalis geranylgeranyl transferase type I beta subunit, putative 0.0138 0.9054 1
Trypanosoma cruzi lanosterol synthase, putative 0.0148 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0095 0.4572 0.505
Entamoeba histolytica geranylgeranyl transferase beta subunit 0.0138 0.9054 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0095 0.4572 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0095 0.4572 0.505
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0095 0.4572 0.505
Leishmania major lanosterol synthase, putative 0.0111 0.6261 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0095 0.4572 0.505
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0095 0.4572 0.505
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0095 0.4572 0.505
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0095 0.4572 0.505
Schistosoma mansoni nuclear hormone receptor 0.0095 0.4572 0.505
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0095 0.4572 0.505
Schistosoma mansoni coup transcription factor 0.0095 0.4572 0.505
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0095 0.4572 0.505
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0095 0.4572 0.505
Loa Loa (eye worm) hypothetical protein 0.0095 0.4572 0.505

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.002 uM Inhibitory concentration was evaluated against Farnesyltransferase in the farnesylation of H-ras protein ChEMBL. 10450988
IC50 (binding) = 0.002 uM Inhibitory concentration was evaluated against Farnesyltransferase in the farnesylation of H-ras protein ChEMBL. 10450988
IC50 (binding) = 0.1 uM In vitro inhibitory activity against Geranylgeranyl transferase in the geranylgeranylation of H-ras-CAIL protein ChEMBL. 10450988
IC50 (binding) = 0.1 uM In vitro inhibitory activity against Geranylgeranyl transferase in the geranylgeranylation of H-ras-CAIL protein ChEMBL. 10450988

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.

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