Detailed information for compound 57040

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 449.461 | Formula: C26H19N5O3
  • H donors: 0 H acceptors: 4 LogP: 3.03 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1ccc(c(c1)c1ccc2c(c1)OCO2)COC(c1cncn1C)c1ccc(nc1)C#N
  • InChi: 1S/C26H19N5O3/c1-31-15-29-13-23(31)26(19-4-6-21(11-28)30-12-19)32-14-20-3-2-17(10-27)8-22(20)18-5-7-24-25(9-18)34-16-33-24/h2-9,12-13,15,26H,14,16H2,1H3
  • InChiKey: RGMYZJYRYHPFBW-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 Protein farnesyltransferase Starlite/ChEMBL References
Homo sapiens protein geranylgeranyltransferase type I, beta subunit Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
Plasmodium vivax farnesyltransferase beta subunit, putative 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
Cryptosporidium hominis chain B, structure of fpt bound to ggpp 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
Brugia malayi 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
Trypanosoma cruzi protein farnesyltransferase, 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
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 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
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
Loa Loa (eye worm) prenyltransferase and squalene oxidase repeat family protein Get druggable targets OG5_129786 All targets in OG5_129786
Plasmodium knowlesi 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_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 protein farnesyltransferase subunit beta 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
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
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
Leishmania infantum 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
Loa Loa (eye worm) prenyltransferase and squalene oxidase repeat family protein 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_129786 All targets in OG5_129786
Schistosoma mansoni protein farnesyltransferase subunit beta Get druggable targets OG5_128081 All targets in OG5_128081
Giardia lamblia Prenyltransferase 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
Trypanosoma brucei protein farnesyltransferase beta subunit 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
Plasmodium yoelii Prenyltransferase and squalene oxidase repeat, 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
Schistosoma mansoni 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
Echinococcus multilocularis 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
Schistosoma japonicum ko:K05954 farnesyltransferase, CAAX box, beta [EC:2.5.1.58], 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
Leishmania major farnesyltransferase beta subunit 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

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei protein farnesyltransferase beta subunit protein geranylgeranyltransferase type I, beta subunit 377 aa 361 aa 26.3 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Schistosoma mansoni gliotactin 0.0262 0.1094 0.1094
Echinococcus granulosus para nitrobenzyl esterase 0.0262 0.1094 0.1094
Brugia malayi Carboxylesterase family protein 0.0262 0.1094 0.1094
Trichomonas vaginalis geranylgeranyl transferase type I beta subunit, putative 0.0258 0.1068 0.9759
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0262 0.1094 0.1094
Loa Loa (eye worm) carboxylesterase 0.0262 0.1094 0.1094
Entamoeba histolytica geranylgeranyl transferase beta subunit 0.0258 0.1068 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.1553 1 1
Loa Loa (eye worm) hypothetical protein 0.0262 0.1094 0.1094
Brugia malayi hypothetical protein 0.0262 0.1094 0.1094
Loa Loa (eye worm) hypothetical protein 0.0262 0.1094 0.1094
Trypanosoma cruzi lanosterol synthase, putative 0.011 0.0045 1
Echinococcus granulosus neuroligin 0.0262 0.1094 0.1094
Mycobacterium ulcerans carboxylesterase, LipT 0.0262 0.1094 0.5
Echinococcus multilocularis carboxylesterase 5A 0.1553 1 1
Trypanosoma brucei lanosterol synthase 0.011 0.0045 1
Toxoplasma gondii prenyltransferase and squalene oxidase repeat-containing protein 0.0104 0 0.5
Leishmania major farnesyltransferase beta subunit 0.0104 0 0.5
Echinococcus multilocularis neuroligin 0.0262 0.1094 0.1094
Brugia malayi Carboxylesterase family protein 0.0262 0.1094 0.1094
Giardia lamblia Prenyltransferase 0.0104 0 0.5
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0262 0.1094 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0262 0.1094 1
Loa Loa (eye worm) carboxylesterase 0.1553 1 1
Schistosoma mansoni BC026374 protein (S09 family) 0.0262 0.1094 0.1094
Echinococcus granulosus carboxylesterase 5A 0.1553 1 1
Trichomonas vaginalis spcc417.12 protein, putative 0.0262 0.1094 1
Loa Loa (eye worm) hypothetical protein 0.0262 0.1094 0.1094
Brugia malayi Carboxylesterase family protein 0.0262 0.1094 0.1094
Onchocerca volvulus 0.0262 0.1094 0.5
Echinococcus multilocularis acetylcholinesterase 0.1553 1 1
Loa Loa (eye worm) hypothetical protein 0.1553 1 1
Plasmodium falciparum protein farnesyltransferase subunit beta 0.0104 0 0.5
Brugia malayi Prenyltransferase and squalene oxidase repeat family protein 0.0258 0.1068 0.1068
Schistosoma mansoni geranylgeranyl transferase type I beta subunit 0.0258 0.1068 0.1068
Brugia malayi Carboxylesterase family protein 0.0262 0.1094 0.1094
Onchocerca volvulus 0.0262 0.1094 0.5
Mycobacterium tuberculosis Carboxylesterase LipT 0.0262 0.1094 1
Echinococcus granulosus acetylcholinesterase 0.1553 1 1
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0262 0.1094 0.1094
Loa Loa (eye worm) hypothetical protein 0.0262 0.1094 0.1094
Loa Loa (eye worm) hypothetical protein 0.1553 1 1
Loa Loa (eye worm) hypothetical protein 0.0262 0.1094 0.1094
Schistosoma mansoni neuroligin 3 (S09 family) 0.0262 0.1094 0.1094
Schistosoma mansoni acetylcholinesterase 0.0262 0.1094 0.1094
Echinococcus multilocularis para nitrobenzyl esterase 0.0262 0.1094 0.1094
Trypanosoma cruzi lanosterol synthase, putative 0.011 0.0045 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0262 0.1094 0.1094
Echinococcus granulosus geranylgeranyl transferase type I beta subunit 0.0258 0.1068 0.1068
Loa Loa (eye worm) hypothetical protein 0.0262 0.1094 0.1094
Plasmodium vivax farnesyltransferase beta subunit, putative 0.0104 0 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0262 0.1094 0.1094
Loa Loa (eye worm) hypothetical protein 0.0262 0.1094 0.1094
Loa Loa (eye worm) carboxylesterase 0.0262 0.1094 0.1094
Echinococcus granulosus acetylcholinesterase 0.1553 1 1
Echinococcus multilocularis BC026374 protein (S09 family) 0.0262 0.1094 0.1094
Echinococcus multilocularis acetylcholinesterase 0.1553 1 1
Onchocerca volvulus 0.0262 0.1094 0.5
Onchocerca volvulus 0.0262 0.1094 0.5
Echinococcus multilocularis geranylgeranyl transferase type I beta subunit 0.0258 0.1068 0.1068
Onchocerca volvulus 0.0262 0.1094 0.5
Schistosoma mansoni geranylgeranyl transferase type I beta subunit 0.0258 0.1068 0.1068
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0262 0.1094 0.1094
Echinococcus granulosus BC026374 protein S09 family 0.0262 0.1094 0.1094
Brugia malayi Carboxylesterase family protein 0.1553 1 1
Loa Loa (eye worm) prenyltransferase and squalene oxidase repeat family protein 0.0258 0.1068 0.1068
Loa Loa (eye worm) acetylcholinesterase 1 0.1553 1 1
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0262 0.1094 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 3.5 nM Concentration needed to reduce 50% of farnesylation in NIH3T3 H-ras cell line ChEMBL. 12699757
EC50 (functional) = 3.5 nM Concentration needed to reduce 50% of farnesylation in NIH3T3 H-ras cell line ChEMBL. 12699757
IC50 (binding) = 0.84 nM Inhibition of transfer of [3H]-FPP to biotin K-ras peptide (KKSKTKCVIM) catalyzed by bovine FTase ChEMBL. 12699757
IC50 (binding) = 0.84 nM Inhibition of transfer of [3H]-FPP to biotin K-ras peptide (KKSKTKCVIM) catalyzed by bovine FTase ChEMBL. 12699757
IC50 (binding) > 10 nM Inhibition of transfer of [3H]-FPP to biotin K-ras peptide (KKSKTKCVIM) catalyzed by bovine GGTase-I ChEMBL. 12699757
IC50 (binding) > 10 nM Inhibition of transfer of [3H]-FPP to biotin K-ras peptide (KKSKTKCVIM) catalyzed by bovine GGTase-I ChEMBL. 12699757

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mus musculus ChEMBL23 12699757

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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