Detailed information for compound 459436

Basic information

Technical information
  • TDR Targets ID: 459436
  • Name: (3S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-y l]-3-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl ]methylamino]-4-phenylbutanamide
  • MW: 520.625 | Formula: C31H32N6O2
  • H donors: 3 H acceptors: 4 LogP: 2.94 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: N#Cc1ccc(cc1)Cn1cncc1CN[C@@H](Cc1ccccc1)CC(=O)N[C@H](C(=O)N)Cc1ccccc1
  • InChi: 1S/C31H32N6O2/c32-18-25-11-13-26(14-12-25)21-37-22-34-19-28(37)20-35-27(15-23-7-3-1-4-8-23)17-30(38)36-29(31(33)39)16-24-9-5-2-6-10-24/h1-14,19,22,27,29,35H,15-17,20-21H2,(H2,33,39)(H,36,38)/t27-,29-/m0/s1
  • InChiKey: MENPCYFBWXUCAE-YTMVLYRLSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • (3S)-N-[(1S)-2-amino-1-benzyl-2-oxo-ethyl]-3-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-4-phenyl-butanamide
  • (3S)-N-[(1S)-2-amino-1-benzyl-2-oxoethyl]-3-[[3-[(4-cyanophenyl)methyl]-4-imidazolyl]methylamino]-4-phenylbutanamide
  • (3S)-N-[(2S)-1-azanyl-1-oxo-3-phenyl-propan-2-yl]-3-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-4-phenyl-butanamide
  • (3S)-N-[(1S)-2-amino-1-benzyl-2-keto-ethyl]-3-[[3-(4-cyanobenzyl)imidazol-4-yl]methylamino]-4-phenyl-butyramide
  • (3S)-N-[(1S)-2-amino-2-oxo-1-(phenylmethyl)ethyl]-3-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-4-phenyl-butanamide
  • (3S)-N-[(1S)-2-amino-2-oxo-1-(phenylmethyl)ethyl]-3-[[3-[(4-cyanophenyl)methyl]-4-imidazolyl]methylamino]-4-phenylbutanamide
  • (3S)-N-[(1S)-2-amino-1-(benzyl)-2-keto-ethyl]-3-[[3-(4-cyanobenzyl)imidazol-4-yl]methylamino]-4-phenyl-butyramide
  • (3S)-N-[(2S)-1-amino-1-oxo-3-phenyl-propan-2-yl]-3-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-4-phenyl-butanamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
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
Plasmodium vivax prenyltransferase 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
Neospora caninum hypothetical protein Get druggable targets OG5_128459 All targets in OG5_128459
Theileria parva hypothetical protein Get druggable targets OG5_128459 All targets in OG5_128459
Toxoplasma gondii hypothetical protein 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
Echinococcus multilocularis 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
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
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
Trichomonas vaginalis protein farnesyltransferase 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
Loa Loa (eye worm) hypothetical 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) prenyltransferase alpha subunit repeat containing protein Get druggable targets OG5_128459 All targets in OG5_128459
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 knowlesi protein farnesyltransferase subunit alpha, putative Get druggable targets OG5_128459 All targets in OG5_128459
Entamoeba histolytica protein farnesyltransferase alpha subunit, putative 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 berghei protein farnesyltransferase subunit alpha, 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

By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) prolyl oligopeptidase 0.4723 1 1
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.1588 0.2791 1
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.1588 0.2791 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0374 0 0.5
Mycobacterium tuberculosis Probable peptidase 0.0374 0 0.5
Entamoeba histolytica hypothetical protein, conserved 0.0374 0 0.5
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.4723 1 1
Giardia lamblia Alanyl dipeptidyl peptidase 0.0374 0 0.5
Entamoeba histolytica prolyl oligopeptidase family protein 0.0374 0 0.5
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.4723 1 1
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.1588 0.2791 1
Brugia malayi hypothetical protein 0.1214 0.193 0.193
Trichomonas vaginalis conserved hypothetical protein 0.0374 0 0.5
Loa Loa (eye worm) hypothetical protein 0.1214 0.193 0.193
Giardia lamblia Alanyl dipeptidyl peptidase 0.0374 0 0.5
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0374 0 0.5
Mycobacterium tuberculosis Probable protease II PtrBb [second part] (oligopeptidase B) 0.0374 0 0.5
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.0374 0 0.5
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.1588 0.2791 0.2791
Brugia malayi prolyl oligopeptidase family protein 0.1588 0.2791 0.2791
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.4723 1 1
Echinococcus granulosus Dipeptidyl peptidase 9 0.1588 0.2791 0.2791
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.4723 1 1
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.0374 0 0.5
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0374 0 0.5
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.1588 0.2791 1
Trichomonas vaginalis Clan SC, family S9, acylaminoacyl-peptidase-like serine peptidase 0.0374 0 0.5
Echinococcus multilocularis Dipeptidyl peptidase 9 0.1588 0.2791 0.2791
Entamoeba histolytica prolyl oligopeptidase family protein 0.0374 0 0.5
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.1588 0.2791 1
Entamoeba histolytica prolyl oligopeptidase family protein 0.0374 0 0.5
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.1588 0.2791 1
Plasmodium vivax hypothetical protein, conserved 0.0374 0 0.5
Plasmodium falciparum peptidase, putative 0.0374 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 28.5 nM Inhibition of FTase by fluorescence spectrometry technique ChEMBL. 17827015
IC50 (binding) = 28.5 nM Inhibition of FTase by fluorescence spectrometry technique ChEMBL. 17827015
IC50 (functional) > 100 uM Antiproliferative activity against DU145 cells by colorimetric MTT assay ChEMBL. 17827015
IC50 (functional) > 100 uM Antiproliferative activity against PC3 cells by colorimetric MTT assay ChEMBL. 17827015
IC50 (functional) > 100 uM Antiproliferative activity against MCF7 cells by colorimetric MTT assay ChEMBL. 17827015
IC50 (functional) > 100 uM Antiproliferative activity against DU145 cells by colorimetric MTT assay ChEMBL. 17827015
IC50 (functional) > 100 uM Antiproliferative activity against PC3 cells by colorimetric MTT assay ChEMBL. 17827015
IC50 (functional) > 100 uM Antiproliferative activity against MCF7 cells by colorimetric MTT assay ChEMBL. 17827015
Inhibition (functional) = 41 % Antiproliferative activity against L1210 cells by colorimetric MTT assay at 10 uM ChEMBL. 17827015
Inhibition (functional) = 41 % Antiproliferative activity against L1210 cells by colorimetric MTT assay at 10 uM ChEMBL. 17827015

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

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.