Detailed information for compound 35340

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 434.531 | Formula: C25H30N4O3
  • H donors: 4 H acceptors: 4 LogP: 4.52 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(C[C@@H](C(=O)O)NC(=O)c1ccc(cc1c1cc(C)cc(c1)C)NCc1c[nH]cn1)C
  • InChi: 1S/C25H30N4O3/c1-15(2)7-23(25(31)32)29-24(30)21-6-5-19(27-13-20-12-26-14-28-20)11-22(21)18-9-16(3)8-17(4)10-18/h5-6,8-12,14-15,23,27H,7,13H2,1-4H3,(H,26,28)(H,29,30)(H,31,32)/t23-/m0/s1
  • InChiKey: SUTIPWLBYIUOBW-QHCPKHFHSA-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
Homo sapiens protein geranylgeranyltransferase type I, beta subunit Starlite/ChEMBL References
Homo sapiens farnesyltransferase, CAAX box, alpha Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Babesia bovis protein prenyltransferase alpha subunit repeat domain containing protein Get druggable targets OG5_128459 All targets in OG5_128459
Cryptosporidium parvum farnesyltransferase Get druggable targets OG5_128459 All targets in OG5_128459
Brugia malayi Protein prenyltransferase alpha subunit repeat containing protein Get druggable targets OG5_128459 All targets in OG5_128459
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128459 All targets in OG5_128459
Plasmodium falciparum protein farnesyltransferase subunit alpha Get druggable targets OG5_128459 All targets in OG5_128459
Trichomonas vaginalis protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative Get druggable targets OG5_128459 All targets in OG5_128459
Giardia lamblia Rab geranylgeranyltransferase Get druggable targets OG5_128459 All targets in OG5_128459
Echinococcus multilocularis geranylgeranyl transferase type I beta subunit 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
Toxoplasma gondii hypothetical protein Get druggable targets OG5_128459 All targets in OG5_128459
Candida albicans beta subunit of C terminal CaaX Geranylgeranyltransferase I (Ram2p+Cdc43p) 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
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative Get druggable targets OG5_128459 All targets in OG5_128459
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative Get druggable targets OG5_128459 All targets in OG5_128459
Echinococcus multilocularis protein farnesyltransferase alpha subunit Get druggable targets OG5_128459 All targets in OG5_128459
Plasmodium vivax prenyltransferase alpha subunit, putative Get druggable targets OG5_128459 All targets in OG5_128459
Neospora caninum hypothetical protein Get druggable targets OG5_128459 All targets in OG5_128459
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
Loa Loa (eye worm) prenyltransferase alpha subunit repeat containing protein Get druggable targets OG5_128459 All targets in OG5_128459
Trichomonas vaginalis geranylgeranyl transferase type I beta subunit, putative Get druggable targets OG5_129786 All targets in OG5_129786
Theileria parva hypothetical protein Get druggable targets OG5_128459 All targets in OG5_128459
Cryptosporidium hominis farnesyltransferase Get druggable targets OG5_128459 All targets in OG5_128459
Entamoeba histolytica geranylgeranyl transferase beta subunit Get druggable targets OG5_129786 All targets in OG5_129786
Entamoeba histolytica protein farnesyltransferase alpha subunit, putative Get druggable targets OG5_128459 All targets in OG5_128459
Brugia malayi Prenyltransferase and squalene oxidase repeat family protein Get druggable targets OG5_129786 All targets in OG5_129786
Trichomonas vaginalis protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative Get druggable targets OG5_128459 All targets in OG5_128459
Echinococcus granulosus protein farnesyltransferase alpha subunit Get druggable targets OG5_128459 All targets in OG5_128459
Candida albicans alpha subunit shared by C terminal CaaX Geranylgeranyltransferase I (Ram2p+Cdc43p) and farnesyltransferase (Ram2p+Ram1p) Get druggable targets OG5_128459 All targets in OG5_128459
Candida albicans alpha subunit shared by C terminal CaaX Geranylgeranyltransferase I (Ram2p+Cdc43p) and farnesyltransferase (Ram2p+Ram1p) Get druggable targets OG5_128459 All targets in OG5_128459
Schistosoma japonicum ko:K05954 farnesyltransferase, CAAX box, alpha [EC:2.5.1.58 2.5.1.59], putative Get druggable targets OG5_128459 All targets in OG5_128459
Plasmodium knowlesi protein farnesyltransferase subunit alpha, putative Get druggable targets OG5_128459 All targets in OG5_128459
Schistosoma mansoni geranylgeranyl transferase type I beta subunit Get druggable targets OG5_129786 All targets in OG5_129786
Schistosoma mansoni protein farnesyltransferase alpha subunit Get druggable targets OG5_128459 All targets in OG5_128459
Echinococcus granulosus geranylgeranyl transferase type I beta subunit Get druggable targets OG5_129786 All targets in OG5_129786
Plasmodium berghei protein farnesyltransferase subunit alpha, putative Get druggable targets OG5_128459 All targets in OG5_128459
Candida albicans beta subunit of C terminal CaaX Geranylgeranyltransferase I (Ram2p+Cdc43p) 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
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
Loa Loa (eye worm) hypothetical protein 0.0193 0.013 0.0123
Trichomonas vaginalis geranylgeranyl transferase type I beta subunit, putative 0.024 0.0169 0.0345
Loa Loa (eye worm) thymidylate synthase 1.1694 0.9717 1
Brugia malayi Prenyltransferase and squalene oxidase repeat family protein 0.024 0.0169 0.0163
Mycobacterium tuberculosis Hypothetical protein 0.5563 0.4607 0.4741
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 1.2033 1 1
Brugia malayi dihydrofolate reductase family protein 0.0887 0.0709 0.0719
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0887 0.0709 0.0729
Mycobacterium ulcerans phosphoribosylamine--glycine ligase 0.0168 0.0109 0.0112
Leishmania major folylpolyglutamate synthetase 0.0099 0.0052 0.0041
Schistosoma mansoni folylpolyglutamate synthase 0.0099 0.0052 0.0043
Plasmodium falciparum protein farnesyltransferase subunit alpha 0.0193 0.013 0.0119
Echinococcus multilocularis geranylgeranyl transferase type I beta subunit 0.024 0.0169 0.0163
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0887 0.0709 0.0729
Giardia lamblia Rab geranylgeranyltransferase 0.0193 0.013 1
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 1.1694 0.9717 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.5563 0.4607 0.4601
Trypanosoma brucei folylpolyglutamate synthase, putative 0.0099 0.0052 0.0041
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.0193 0.013 0.0259
Plasmodium vivax dihydrofolate synthase/folylpolyglutamate synthase, putative 0.0099 0.0052 0.0041
Treponema pallidum folylpolyglutamate synthetase (folC) 0.0099 0.0052 0.5
Loa Loa (eye worm) FolC protein 0.0099 0.0052 0.0043
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 1.2033 1 1
Brugia malayi thymidylate synthase 1.1694 0.9717 1
Echinococcus multilocularis folylpolyglutamate synthase, mitochondrial 0.0099 0.0052 0.0043
Mycobacterium leprae PROBABLE FOLYLPOLYGLUTAMATE SYNTHASE PROTEIN FOLC (FOLYLPOLY-GAMMA-GLUTAMATE SYNTHETASE) (FPGS) 0.0099 0.0052 0.0054
Echinococcus multilocularis dihydrofolate reductase 0.0887 0.0709 0.0719
Loa Loa (eye worm) dihydrofolate reductase 0.0887 0.0709 0.0719
Plasmodium falciparum dihydrofolate synthase/folylpolyglutamate synthase 0.0099 0.0052 0.0041
Onchocerca volvulus 0.005 0.0011 0.0011
Echinococcus granulosus thymidylate synthase 1.1694 0.9717 1
Schistosoma mansoni dihydrofolate reductase 0.0887 0.0709 0.0719
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 1.1694 0.9717 1
Brugia malayi Dihydrofolate reductase 0.0887 0.0709 0.0719
Echinococcus multilocularis folylpolyglutamate synthase, mitochondrial 0.0099 0.0052 0.0043
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 1.2033 1 1
Onchocerca volvulus 1.1694 0.9717 1
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 1.1694 0.9717 1
Echinococcus granulosus folylpolyglutamate synthase, mitochondrial 0.0099 0.0052 0.0043
Brugia malayi Protein prenyltransferase alpha subunit repeat containing protein 0.0193 0.013 0.0123
Trichomonas vaginalis protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative 0.0143 0.0088 0.0168
Wolbachia endosymbiont of Brugia malayi phosphoribosylamine--glycine ligase 0.0168 0.0109 1
Brugia malayi FolC bifunctional protein 0.0099 0.0052 0.0043
Echinococcus granulosus protein farnesyltransferase alpha subunit 0.0193 0.013 0.0123
Brugia malayi hypothetical protein 0.5563 0.4607 0.4735
Trichomonas vaginalis conserved hypothetical protein 0.5563 0.4607 1
Echinococcus granulosus geranylgeranyl transferase type I beta subunit 0.024 0.0169 0.0163
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.0193 0.013 0.0259
Entamoeba histolytica geranylgeranyl transferase beta subunit 0.024 0.0169 1
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0887 0.0709 0.0729
Onchocerca volvulus Putative folylpolyglutamate synthase 0.0099 0.0052 0.0054
Echinococcus multilocularis protein farnesyltransferase alpha subunit 0.0193 0.013 0.0123
Plasmodium vivax prenyltransferase alpha subunit, putative 0.0193 0.013 0.0119
Schistosoma mansoni geranylgeranyl transferase type I beta subunit 0.024 0.0169 0.0163
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 1.2033 1 1
Toxoplasma gondii hypothetical protein 0.0143 0.0088 0.0077
Echinococcus granulosus dihydrofolate reductase 0.0887 0.0709 0.0719
Trichomonas vaginalis protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative 0.0193 0.013 0.0259
Trypanosoma cruzi folylpolyglutamate synthetase 0.0099 0.0052 0.0041
Loa Loa (eye worm) prenyltransferase alpha subunit repeat containing protein 0.0193 0.013 0.0123
Trichomonas vaginalis dihydrofolate synthase/folylpolyglutamate synthase, putative 0.0099 0.0052 0.009
Mycobacterium ulcerans folylpolyglutamate synthase protein FolC 0.0099 0.0052 0.0054
Chlamydia trachomatis dihydrofolate reductase 0.0887 0.0709 0.5
Trypanosoma cruzi folylpolyglutamate synthase, putative 0.0099 0.0052 0.0041
Entamoeba histolytica protein farnesyltransferase alpha subunit, putative 0.0193 0.013 0.7509
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 1.2033 1 1
Schistosoma mansoni protein farnesyltransferase alpha subunit 0.0193 0.013 0.0123
Echinococcus multilocularis thymidylate synthase 1.1694 0.9717 1
Schistosoma mansoni geranylgeranyl transferase type I beta subunit 0.024 0.0169 0.0163
Mycobacterium ulcerans thymidylate synthase 1.1694 0.9717 1
Loa Loa (eye worm) prenyltransferase and squalene oxidase repeat family protein 0.024 0.0169 0.0163
Mycobacterium leprae PROBABLE PHOSPHORIBOSYLAMINE--GLYCINE LIGASE PURD (GARS) (GLYCINAMIDE RIBONUCLEOTIDE SYNTHETASE) (PHOSPHORIBOSYLGLYCINAMIDE SYNT 0.0168 0.0109 0.0112
Toxoplasma gondii bifunctional protein FolC subfamily protein 0.0099 0.0052 0.0041
Echinococcus granulosus folylpolyglutamate synthase mitochondrial 0.0099 0.0052 0.0043
Mycobacterium tuberculosis Probable folylpolyglutamate synthase protein FolC (folylpoly-gamma-glutamate synthetase) (FPGS) 0.0099 0.0052 0.0054

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 150 nM In vitro inhibition of [3H]-GGPP incorporation into H-Ras-CVLL by Geranylgeranyl transferase type I ChEMBL. 10212118
IC50 (binding) = 150 nM In vitro inhibition of [3H]-GGPP incorporation into H-Ras-CVLL by Geranylgeranyl transferase type I ChEMBL. 10212118
IC50 (binding) = 900 nM In vitro inhibition of [3H]-FPP incorporation into H-Ras-CVLS by Farnesyl transferase ChEMBL. 10212118
IC50 (binding) = 900 nM In vitro inhibition of [3H]-FPP incorporation into H-Ras-CVLS by Farnesyl transferase ChEMBL. 10212118
IC50 (functional) > 100 uM In vivo inhibition of geranylgeranylation based on the inhibition of Rap1A processing. ChEMBL. 10212118
IC50 (functional) > 100 uM In vivo for inhibition of farnesylation based on the inhibition of H-Ras processing. ChEMBL. 10212118
IC50 (functional) > 100 uM In vivo for inhibition of farnesylation based on the inhibition of H-Ras processing. ChEMBL. 10212118
Selectivity (binding) = 6 Relative selectivity farnesyl (Ha-ras-CVLS) and geranylgeranyl (Ha-ras-CVLL) transferases as ratio of IC50s ChEMBL. 10212118

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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