Detailed information for compound 322237

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 443.925 | Formula: C26H22ClN3O2
  • H donors: 0 H acceptors: 2 LogP: 4.73 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1)c1cc(C#N)ccc1COCc1cncn1Cc1ccc(cc1)Cl
  • InChi: 1S/C26H22ClN3O2/c1-31-25-4-2-3-21(12-25)26-11-20(13-28)5-8-22(26)16-32-17-24-14-29-18-30(24)15-19-6-9-23(27)10-7-19/h2-12,14,18H,15-17H2,1H3
  • InChiKey: XXXVGJXTPLVWOD-UHFFFAOYSA-N  


Substructure search Similarity search

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
Leishmania major farnesyltransferase beta subunit 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 falciparum protein farnesyltransferase subunit beta 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 yoelii Prenyltransferase and squalene oxidase repeat, 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
Trichomonas vaginalis geranylgeranyl transferase type beta subunit, putative 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
Schistosoma mansoni protein farnesyltransferase subunit beta 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
Leishmania donovani 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
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
Echinococcus multilocularis geranylgeranyl transferase type I beta subunit 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
Trypanosoma cruzi protein farnesyltransferase, 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
Loa Loa (eye worm) prenyltransferase and squalene oxidase repeat family protein 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
Cryptosporidium parvum protein geranyl-geranyltransferase 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
Leishmania infantum farnesyltransferase beta subunit 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
Toxoplasma gondii prenyltransferase and squalene oxidase repeat-containing protein 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
Plasmodium knowlesi conserved Plasmodium protein, unknown function 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 type I geranylgeranyltransferase beta subunit, putative 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 mexicana farnesyltransferase beta subunit 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
Trichomonas vaginalis geranylgeranyl transferase type I beta subunit, putative 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
Schistosoma mansoni geranylgeranyl transferase type I beta subunit 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
Candida albicans beta subunit of C terminal CaaX Geranylgeranyltransferase I (Ram2p+Cdc43p) 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 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
Trypanosoma cruzi protein farnesyltransferase, 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
Entamoeba histolytica geranylgeranyl transferase 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
Plasmodium vivax conserved Plasmodium protein, unknown function 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
Trypanosoma brucei gambiense 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
Leishmania braziliensis farnesyltransferase beta subunit 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
Brugia malayi Prenyltransferase and squalene oxidase repeat family protein Geranylgeranyl transferase type I   377 aa 327 aa 28.7 %
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 %
Dictyostelium discoideum protein farnesyltransferase beta subunit Geranylgeranyl transferase type I   377 aa 370 aa 27.3 %
Leishmania donovani farnesyltransferase beta subunit Geranylgeranyl transferase type I   377 aa 350 aa 26.3 %
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 %
Leishmania braziliensis farnesyltransferase beta subunit Geranylgeranyl transferase type I   377 aa 349 aa 24.9 %
Cryptosporidium parvum protein geranyl-geranyltransferase beta subunit Geranylgeranyl transferase type I   377 aa 349 aa 26.1 %
Loa Loa (eye worm) prenyltransferase and squalene oxidase repeat family protein Geranylgeranyl transferase type I   377 aa 361 aa 26.6 %
Cryptosporidium hominis chain B, structure of fpt bound to ggpp Geranylgeranyl transferase type I   377 aa 349 aa 25.5 %
Schistosoma mansoni protein farnesyltransferase subunit beta Geranylgeranyl transferase type I   377 aa 381 aa 25.7 %
Trypanosoma brucei gambiense protein farnesyltransferase beta subunit, putative Geranylgeranyl transferase type I   377 aa 361 aa 26.3 %
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 360 aa 24.2 %
Plasmodium falciparum geranylgeranyl transferase type2 beta subunit, putative Geranylgeranyl transferase type I   377 aa 357 aa 25.2 %
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 %
Trypanosoma brucei protein farnesyltransferase beta subunit Geranylgeranyl transferase type I   377 aa 361 aa 26.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0105 0.4153 0.4753
Leishmania major prostaglandin f2-alpha synthase/D-arabinose dehydrogenase 0.0105 0.4153 0.7553
Trypanosoma cruzi lanosterol synthase, putative 0.0148 1 1
Echinococcus multilocularis geranylgeranyl transferase type I beta subunit 0.0138 0.8737 1
Leishmania major prostaglandin f synthase, putative 0.0105 0.4153 0.7553
Echinococcus multilocularis protein farnesyltransferase subunit beta 0.0086 0.1509 0.1727
Trypanosoma cruzi aldo-keto reductase 0.0105 0.4153 0.3114
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0105 0.4153 0.3658
Onchocerca volvulus 0.0105 0.4153 0.5
Schistosoma mansoni pol-related 0.0105 0.4153 0.3658
Loa Loa (eye worm) oxidoreductase 0.0105 0.4153 0.3658
Trichomonas vaginalis aldo-keto reductase, putative 0.0105 0.4153 0.3658
Onchocerca volvulus 0.0105 0.4153 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0105 0.4153 0.3658
Trichomonas vaginalis aldo/keto reductase, putative 0.0105 0.4153 0.3658
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0105 0.4153 0.4753
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0105 0.4153 0.3658
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0105 0.4153 0.4753
Echinococcus granulosus hypothetical protein 0.0105 0.4153 0.4753
Trichomonas vaginalis aldo-keto reductase, putative 0.0105 0.4153 0.3658
Schistosoma mansoni aldo-keto reductase 0.0105 0.4153 0.3658
Echinococcus multilocularis aldo keto reductase 0.0105 0.4153 0.4753
Trichomonas vaginalis aldo-keto reductase, putative 0.0105 0.4153 0.3658
Trichomonas vaginalis aldo-keto reductase, putative 0.0105 0.4153 0.3658
Trichomonas vaginalis aldo-keto reductase, putative 0.0105 0.4153 0.3658
Entamoeba histolytica geranylgeranyl transferase beta subunit 0.0138 0.8737 1
Loa Loa (eye worm) oxidoreductase 0.0105 0.4153 0.3658
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0105 0.4153 0.4753
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0105 0.4153 0.4753
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0105 0.4153 0.4753
Leishmania major lanosterol synthase, putative 0.0111 0.5009 1
Giardia lamblia Aldose reductase 0.0105 0.4153 1
Mycobacterium ulcerans oxidoreductase 0.0105 0.4153 0.5
Echinococcus granulosus aldo keto reductase 0.0105 0.4153 0.4753
Loa Loa (eye worm) hypothetical protein 0.0105 0.4153 0.3658
Loa Loa (eye worm) oxidoreductase 0.0105 0.4153 0.3658
Echinococcus granulosus protein farnesyltransferase subunit beta 0.0086 0.1509 0.1727
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0105 0.4153 0.4753
Echinococcus granulosus aldo keto reductase 0.0105 0.4153 0.4753
Leishmania major aldehyde reductase, putative,oxidoreductase, putative 0.0105 0.4153 0.7553
Echinococcus multilocularis aldo keto reductase 0.0105 0.4153 0.4753
Schistosoma mansoni aldo-keto reductase 0.0105 0.4153 0.3658
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0105 0.4153 0.4753
Schistosoma mansoni geranylgeranyl transferase type I beta subunit 0.0138 0.8737 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0105 0.4153 0.4753
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0105 0.4153 0.4753
Echinococcus granulosus aldo keto reductase 0.0105 0.4153 0.4753
Loa Loa (eye worm) oxidoreductase 0.0105 0.4153 0.3658
Trypanosoma cruzi lanosterol synthase, putative 0.0148 1 1
Toxoplasma gondii aldose reductase, putative 0.0105 0.4153 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0105 0.4153 0.3658
Echinococcus granulosus geranylgeranyl transferase type I beta subunit 0.0138 0.8737 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0105 0.4153 0.3658
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0105 0.4153 0.4753
Schistosoma mansoni geranylgeranyl transferase type I beta subunit 0.0138 0.8737 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0105 0.4153 0.3658
Trichomonas vaginalis aldo/keto reductase, putative 0.0105 0.4153 0.3658
Trichomonas vaginalis aldo-keto reductase, putative 0.0105 0.4153 0.3658
Onchocerca volvulus 0.0105 0.4153 0.5
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.0105 0.4153 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0105 0.4153 0.3658
Onchocerca volvulus 0.0105 0.4153 0.5
Entamoeba histolytica aldose reductase, putative 0.0105 0.4153 0.3658
Trypanosoma brucei lanosterol synthase 0.0148 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0105 0.4153 0.4753
Plasmodium vivax farnesyltransferase beta subunit, putative 0.0086 0.1509 0.5
Giardia lamblia Aldose reductase 0.0105 0.4153 1
Onchocerca volvulus 0.0105 0.4153 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0105 0.4153 0.4753
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0105 0.4153 0.4753
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0105 0.4153 0.3658
Entamoeba histolytica aldose reductase, putative 0.0105 0.4153 0.3658
Trichomonas vaginalis aldo-keto reductase, putative 0.0105 0.4153 0.3658
Loa Loa (eye worm) oxidoreductase 0.0105 0.4153 0.3658
Onchocerca volvulus 0.0105 0.4153 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0105 0.4153 0.4753
Trypanosoma brucei aldo-keto reductase, putative 0.0105 0.4153 0.3114
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0105 0.4153 0.3658
Echinococcus multilocularis aldo keto reductase 0.0105 0.4153 0.4753
Trichomonas vaginalis aldo-keto reductase, putative 0.0105 0.4153 0.3658
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0105 0.4153 0.3658
Trichomonas vaginalis geranylgeranyl transferase type I beta subunit, putative 0.0138 0.8737 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0105 0.4153 0.4753
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0105 0.4153 0.4753
Loa Loa (eye worm) prenyltransferase and squalene oxidase repeat family protein 0.0138 0.8737 1
Brugia malayi Prenyltransferase and squalene oxidase repeat family protein 0.0138 0.8737 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0105 0.4153 0.4753
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0105 0.4153 0.4753
Trichomonas vaginalis aldo-keto reductase, putative 0.0105 0.4153 0.3658
Trypanosoma brucei prostaglandin f synthase 0.0105 0.4153 0.3114
Plasmodium falciparum protein farnesyltransferase subunit beta 0.0086 0.1509 0.5
Leishmania major aldo-keto reductase-like protein 0.0105 0.4153 0.7553
Trypanosoma cruzi aldo/keto reductase, putative 0.0105 0.4153 0.3114
Echinococcus multilocularis aldo keto reductase 0.0105 0.4153 0.4753
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0105 0.4153 0.4753
Entamoeba histolytica aldose reductase, putative 0.0105 0.4153 0.3658
Trichomonas vaginalis aldo-keto reductase, putative 0.0105 0.4153 0.3658

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2.2 nM Inhibition of bovine farnesyltransferase ChEMBL. 15454229
IC50 (binding) = 2.2 nM Inhibition of bovine farnesyltransferase ChEMBL. 15454229
IC50 (binding) > 10000 nM Inhibition of bovine Geranylgeranyltransferase ChEMBL. 15454229
IC50 (binding) > 10000 nM Inhibition of bovine Geranylgeranyltransferase ChEMBL. 15454229
Inhibition (functional) = 0 % Percent inhibition of H-Ras transformed NIH-3T3-cell proliferation at 100 nM ChEMBL. 15454229
Inhibition (functional) = 0 % Percent inhibition of H-Ras transformed NIH-3T3-cell proliferation at 100 nM ChEMBL. 15454229

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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