Detailed information for compound 157674

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 455.634 | Formula: C21H33N3O4S2
  • H donors: 4 H acceptors: 4 LogP: -0.37 Rotable bonds: 16
    Rule of 5 violations (Lipinski): 1
  • SMILES: CSCC[C@@H](C(=O)O)NC(=O)[C@@H](Cc1ccc(cc1)C)CCCNC(=O)[C@H](CS)N
  • InChi: 1S/C21H33N3O4S2/c1-14-5-7-15(8-6-14)12-16(4-3-10-23-20(26)17(22)13-29)19(25)24-18(21(27)28)9-11-30-2/h5-8,16-18,29H,3-4,9-13,22H2,1-2H3,(H,23,26)(H,24,25)(H,27,28)/t16-,17+,18+/m1/s1
  • InChiKey: CIUXWRBSDIAJKR-SQNIBIBYSA-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
Homo sapiens protein geranylgeranyltransferase type I, beta subunit Starlite/ChEMBL No references
Homo sapiens farnesyltransferase, CAAX box, alpha Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 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
Schistosoma mansoni protein farnesyltransferase alpha subunit 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
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
Echinococcus granulosus protein farnesyltransferase alpha subunit Get druggable targets OG5_128459 All targets in OG5_128459
Toxoplasma gondii hypothetical protein Get druggable targets OG5_128459 All targets in OG5_128459
Loa Loa (eye worm) prenyltransferase and squalene oxidase repeat family protein 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
Plasmodium falciparum protein farnesyltransferase subunit alpha Get druggable targets OG5_128459 All targets in OG5_128459
Theileria parva hypothetical protein 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
Babesia bovis protein prenyltransferase alpha subunit repeat domain containing protein 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
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:K05955 protein geranylgeranyltransferase type I, beta subunit [EC:2.5.1.59], putative Get druggable targets OG5_129786 All targets in OG5_129786
Cryptosporidium hominis farnesyltransferase 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
Plasmodium berghei protein farnesyltransferase subunit alpha, 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
Plasmodium vivax prenyltransferase alpha subunit, putative Get druggable targets OG5_128459 All targets in OG5_128459
Loa Loa (eye worm) prenyltransferase alpha subunit repeat containing protein 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
Cryptosporidium parvum farnesyltransferase Get druggable targets OG5_128459 All targets in OG5_128459
Giardia lamblia Rab geranylgeranyltransferase 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
Candida albicans beta subunit of C terminal CaaX Geranylgeranyltransferase I (Ram2p+Cdc43p) Get druggable targets OG5_129786 All targets in OG5_129786
Brugia malayi Prenyltransferase and squalene oxidase repeat family protein Get druggable targets OG5_129786 All targets in OG5_129786
Echinococcus multilocularis 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
Loa Loa (eye worm) hypothetical protein 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
Schistosoma mansoni geranylgeranyl transferase type I beta subunit Get druggable targets OG5_129786 All targets in OG5_129786
Plasmodium knowlesi protein farnesyltransferase subunit alpha, putative 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

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 protein farnesyltransferase alpha subunit 0.0193 0.253 0.253
Trypanosoma brucei mitogen-activated protein kinase kinase 5 0.0615 1 1
Trichomonas vaginalis geranylgeranyl transferase type I beta subunit, putative 0.024 0.3369 0.3369
Brugia malayi Prenyltransferase and squalene oxidase repeat family protein 0.024 0.3369 0.3369
Echinococcus granulosus protein farnesyltransferase alpha subunit 0.0193 0.253 0.253
Loa Loa (eye worm) hypothetical protein 0.0193 0.253 0.253
Onchocerca volvulus 0.0231 0.32 1
Trichomonas vaginalis STE family protein kinase 0.0615 1 1
Loa Loa (eye worm) STE/STE7/MEK1 protein kinase 0.0615 1 1
Entamoeba histolytica protein farnesyltransferase alpha subunit, putative 0.0193 0.253 0.7509
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.0193 0.253 0.253
Trichomonas vaginalis protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative 0.0143 0.1645 0.1645
Trichomonas vaginalis STE family protein kinase 0.0615 1 1
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0213 0.2882 0.2882
Loa Loa (eye worm) prenyltransferase and squalene oxidase repeat family protein 0.024 0.3369 0.3369
Loa Loa (eye worm) prenyltransferase alpha subunit repeat containing protein 0.0193 0.253 0.253
Brugia malayi amine oxidase, flavin-containing family protein 0.0061 0.0199 0.0199
Giardia lamblia Rab geranylgeranyltransferase 0.0193 0.253 0.253
Schistosoma mansoni geranylgeranyl transferase type I beta subunit 0.024 0.3369 0.3369
Toxoplasma gondii hypothetical protein 0.0143 0.1645 1
Leishmania major mitogen-activated protein kinase kinase 5, putative;with=GeneDB:LmxM36.0860 0.0615 1 1
Trichomonas vaginalis protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative 0.0193 0.253 0.253
Trichomonas vaginalis STE family protein kinase 0.0615 1 1
Plasmodium falciparum protein farnesyltransferase subunit alpha 0.0193 0.253 1
Echinococcus multilocularis protein farnesyltransferase alpha subunit 0.0193 0.253 0.253
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0213 0.2882 0.2882
Giardia lamblia Kinase, STE STE20 0.0615 1 1
Loa Loa (eye worm) hypothetical protein 0.0213 0.2882 0.2882
Echinococcus multilocularis dual specificity mitogen activated protein 0.0615 1 1
Entamoeba histolytica geranylgeranyl transferase beta subunit 0.024 0.3369 1
Echinococcus granulosus dual specificity mitogen activated protein 0.0615 1 1
Echinococcus multilocularis geranylgeranyl transferase type I beta subunit 0.024 0.3369 0.3369
Echinococcus granulosus geranylgeranyl transferase type I beta subunit 0.024 0.3369 0.3369
Schistosoma mansoni protein kinase 0.0615 1 1
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.0193 0.253 0.253
Plasmodium vivax prenyltransferase alpha subunit, putative 0.0193 0.253 1
Echinococcus granulosus lysine specific histone demethylase 1A 0.0213 0.2882 0.2882
Trypanosoma cruzi mitogen-activated protein kinase kinase 5 0.0615 1 1
Loa Loa (eye worm) hypothetical protein 0.0231 0.32 0.32
Brugia malayi Protein prenyltransferase alpha subunit repeat containing protein 0.0193 0.253 0.253
Loa Loa (eye worm) hypothetical protein 0.0061 0.0199 0.0199
Schistosoma mansoni geranylgeranyl transferase type I beta subunit 0.024 0.3369 0.3369
Loa Loa (eye worm) hypothetical protein 0.0213 0.2882 0.2882
Brugia malayi SWIRM domain containing protein 0.0231 0.32 0.32

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.315 uM Inhibition of farnesyl transferase ChEMBL. No reference
IC50 (binding) = 0.315 uM Inhibition of farnesyl transferase ChEMBL. No reference
IC50 (binding) = 0.51 uM Inhibitory activity against geranylgeranyl transferase ChEMBL. No reference
IC50 (binding) = 0.51 uM Inhibitory activity against geranylgeranyl transferase ChEMBL. No reference
Ratio (binding) = 1.62 Ratio of the inhibitory activity of GGTase to that of FTase ChEMBL. No reference

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

No literature references available for this target.

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