Detailed information for compound 44391

Basic information

Technical information
  • TDR Targets ID: 44391
  • Name: N-[(2S,3S)-4-[2-(1,3-benzodioxol-5-yl)ethyl-[ 3-(1,3-dioxoisoindol-2-yl)propanoyl]amino]-3- hydroxy-1-phenylbutan-2-yl]-3,5-dimethoxy-4-p henylmethoxybenzamide
  • MW: 799.864 | Formula: C46H45N3O10
  • H donors: 2 H acceptors: 5 LogP: 5.88 Rotable bonds: 20
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cc(cc(c1OCc1ccccc1)OC)C(=O)N[C@H]([C@H](CN(C(=O)CCN1C(=O)c2c(C1=O)cccc2)CCc1ccc2c(c1)OCO2)O)Cc1ccccc1
  • InChi: 1S/C46H45N3O10/c1-55-40-25-33(26-41(56-2)43(40)57-28-32-13-7-4-8-14-32)44(52)47-36(23-30-11-5-3-6-12-30)37(50)27-48(21-19-31-17-18-38-39(24-31)59-29-58-38)42(51)20-22-49-45(53)34-15-9-10-16-35(34)46(49)54/h3-18,24-26,36-37,50H,19-23,27-29H2,1-2H3,(H,47,52)/t36-,37-/m0/s1
  • InChiKey: JGQASNFJHOIAHV-BCRBLDSWSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[(1S,2S)-3-[2-(1,3-benzodioxol-5-yl)ethyl-[3-(1,3-dioxoisoindolin-2-yl)propanoyl]amino]-1-benzyl-2-hydroxy-propyl]-4-benzyloxy-3,5-dimethoxy-benzamide
  • N-[(1S,2S)-3-[2-(1,3-benzodioxol-5-yl)ethyl-[3-(1,3-dioxo-2-isoindolinyl)-1-oxopropyl]amino]-1-benzyl-2-hydroxypropyl]-4-benzyloxy-3,5-dimethoxybenzamide
  • N-[(2S,3S)-4-[2-(1,3-benzodioxol-5-yl)ethyl-[3-(1,3-dioxoisoindol-2-yl)propanoyl]amino]-3-hydroxy-1-phenyl-butan-2-yl]-3,5-dimethoxy-4-phenylmethoxy-benzamide
  • 4-benzoxy-N-[(1S,2S)-1-benzyl-3-[homopiperonyl(3-phthalimidopropanoyl)amino]-2-hydroxy-propyl]-3,5-dimethoxy-benzamide
  • N-[(2S,3S)-4-[2-(1,3-benzodioxol-5-yl)ethyl-[3-(1,3-dioxoisoindol-2-yl)propanoyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3,5-dimethoxy-4-(phenylmethoxy)benzamide
  • N-[(1S,2S)-3-[2-(1,3-benzodioxol-5-yl)ethyl-[3-(1,3-dioxoisoindolin-2-yl)propanoyl]amino]-2-hydroxy-1-(phenylmethyl)propyl]-3,5-dimethoxy-4-(phenylmethoxy)benzamide
  • N-[(1S,2S)-3-[2-(1,3-benzodioxol-5-yl)ethyl-[3-(1,3-dioxo-2-isoindolinyl)-1-oxopropyl]amino]-2-hydroxy-1-(phenylmethyl)propyl]-3,5-dimethoxy-4-(phenylmethoxy)benzamide
  • N-[(1S,2S)-3-[2-(1,3-benzodioxol-5-yl)ethyl-[3-(1,3-diketoisoindolin-2-yl)propanoyl]amino]-1-(benzyl)-2-hydroxy-propyl]-4-(benzyloxy)-3,5-dimethoxy-benzamide
  • N-[(2S,3S)-4-[2-(1,3-benzodioxol-5-yl)ethyl-[3-(1,3-dioxoisoindol-2-yl)propanoyl]amino]-3-hydroxy-1-phenyl-butan-2-yl]-3,5-dimethoxy-4-(phenylmethoxy)benzamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Plasmodium falciparum plasmepsin II Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Cryptosporidium parvum membrane bound aspartyl proteinase with a signal peptide plus transmembrane domain Get druggable targets OG5_126885 All targets in OG5_126885
Cryptosporidium hominis aspartyl protease precursor Get druggable targets OG5_126885 All targets in OG5_126885
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126885 All targets in OG5_126885
Candida albicans vacuolar aspartic proteinase precursor similar to S. cerevisiae PEP4 (YPL154C) Get druggable targets OG5_126885 All targets in OG5_126885
Neospora caninum Pepsinogen A1, related Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium vivax aspartyl proteinase, putative Get druggable targets OG5_126885 All targets in OG5_126885
Schistosoma japonicum Cathepsin D precursor, putative Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium berghei plasmepsin VI Get druggable targets OG5_126885 All targets in OG5_126885
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase Get druggable targets OG5_126885 All targets in OG5_126885
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium yoelii hypothetical protein Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium falciparum plasmepsin II Get druggable targets OG5_126885 All targets in OG5_126885
Theileria parva pepsinogen, putative Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium vivax plasmepsin IV, putative Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium yoelii plasmepsin Get druggable targets OG5_126885 All targets in OG5_126885
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) Get druggable targets OG5_126885 All targets in OG5_126885
Candida albicans vacuolar aspartic proteinase precursor similar to S. cerevisiae PEP4 (YPL154C) Get druggable targets OG5_126885 All targets in OG5_126885
Toxoplasma gondii aspartyl protease ASP1 Get druggable targets OG5_126885 All targets in OG5_126885
Babesia bovis eukaryotic aspartyl protease family protein Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium berghei plasmepsin IV Get druggable targets OG5_126885 All targets in OG5_126885
Loa Loa (eye worm) aspartic protease BmAsp-2 Get druggable targets OG5_126885 All targets in OG5_126885
Theileria parva cathepsin E, putative Get druggable targets OG5_126885 All targets in OG5_126885
Schistosoma mansoni cathepsin D (A01 family) Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium falciparum plasmepsin I Get druggable targets OG5_126885 All targets in OG5_126885
Toxoplasma gondii aspartyl proteinase (eimepsin), putative Get druggable targets OG5_126885 All targets in OG5_126885
Echinococcus granulosus cathepsin d lysosomal aspartyl protease Get druggable targets OG5_126885 All targets in OG5_126885
Schistosoma mansoni cathepsin D (A01 family) Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium falciparum plasmepsin IV Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium knowlesi aspartyl protease, putative Get druggable targets OG5_126885 All targets in OG5_126885
Neospora caninum Renin, related Get druggable targets OG5_126885 All targets in OG5_126885
Schistosoma japonicum ko:K01379 cathepsin D [EC3.4.23.5], putative Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium knowlesi plasmepsin IV, putative Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium falciparum plasmepsin VI Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium yoelii hypothetical protein Get druggable targets OG5_126885 All targets in OG5_126885
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
Trichomonas vaginalis geranylgeranyl transferase type I beta subunit, putative 0.1037 0.4094 0.3343
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative 0.1037 0.4094 0.3343
Echinococcus multilocularis protein farnesyltransferase subunit beta 0.1037 0.4094 0.3343
Trypanosoma cruzi protein farnesyltransferase alpha subunit, putative 0.053 0.1128 0.2756
Giardia lamblia Prenyltransferase 0.1037 0.4094 0.3343
Trypanosoma cruzi Protein prenyltransferase alpha subunit repeat, putative 0.053 0.1128 0.2756
Trichomonas vaginalis type I geranylgeranyltransferase beta subunit, putative 0.1037 0.4094 0.3343
Loa Loa (eye worm) hypothetical protein 0.2046 1 1
Mycobacterium tuberculosis Halimadienyl diphosphate synthase 0.0338 0 0.5
Entamoeba histolytica protein farnesyltransferase beta subunit, putative 0.1037 0.4094 0.3343
Trypanosoma brucei protein farnesyltransferase alpha subunit, putative 0.053 0.1128 0.2756
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.2046 1 1
Plasmodium falciparum protein farnesyltransferase subunit beta 0.1037 0.4094 0.3343
Trypanosoma cruzi protein farnesyltransferase alpha subunit, putative 0.053 0.1128 0.2756
Toxoplasma gondii prenyltransferase and squalene oxidase repeat-containing protein 0.1037 0.4094 0.5142
Plasmodium falciparum protein farnesyltransferase subunit alpha 0.2046 1 1
Trypanosoma cruzi protein farnesyltransferase, putative 0.1037 0.4094 1
Plasmodium vivax conserved Plasmodium protein, unknown function 0.0745 0.2383 0.1414
Trypanosoma brucei hypothetical protein, conserved 0.053 0.1128 0.2756
Echinococcus granulosus protein farnesyltransferase subunit beta 0.1037 0.4094 0.3343
Trichomonas vaginalis protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative 0.1516 0.6895 0.65
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative 0.1037 0.4094 0.3343
Giardia lamblia Rab geranylgeranyltransferase 0.2046 1 1
Loa Loa (eye worm) prenyltransferase and squalene oxidase repeat family protein 0.1037 0.4094 0.3343
Echinococcus granulosus protein farnesyltransferase alpha subunit 0.2046 1 1
Schistosoma mansoni protein farnesyltransferase subunit beta 0.1037 0.4094 0.3343
Echinococcus multilocularis protein farnesyltransferase alpha subunit 0.2046 1 1
Entamoeba histolytica protein farnesyltransferase alpha subunit, putative 0.2046 1 1
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative 0.1037 0.4094 0.3343
Leishmania major farnesyltransferase beta subunit 0.1037 0.4094 1
Trypanosoma cruzi protein farnesyltransferase, putative 0.1037 0.4094 1
Brugia malayi Prenyltransferase and squalene oxidase repeat family protein 0.1037 0.4094 0.3343
Plasmodium vivax farnesyltransferase beta subunit, putative 0.1037 0.4094 0.3343
Trichomonas vaginalis geranylgeranyl transferase type beta subunit, putative 0.1037 0.4094 0.3343
Loa Loa (eye worm) prenyltransferase alpha subunit repeat containing protein 0.2046 1 1
Trypanosoma brucei protein farnesyltransferase beta subunit 0.1037 0.4094 1
Onchocerca volvulus 0.053 0.1128 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.053 0.1128 0.2756
Trypanosoma brucei Protein prenyltransferase alpha subunit repeat, putative 0.053 0.1128 0.2756
Trypanosoma brucei Protein prenyltransferase alpha subunit repeat, putative 0.053 0.1128 0.2756
Toxoplasma gondii hypothetical protein 0.1516 0.6895 1
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.2046 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.053 0.1128 0.2756
Plasmodium vivax prenyltransferase alpha subunit, putative 0.2046 1 1
Schistosoma mansoni protein farnesyltransferase alpha subunit 0.2046 1 1
Trichomonas vaginalis protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative 0.2046 1 1

Activities

Activity type Activity value Assay description Source Reference
cLogP (ADMET) = 5.5 CLogP value of the compound was determined ChEMBL. 10212129
Ki (binding) = 100 nM Inhibitory activity against Plasmepsin 2 ChEMBL. 10212129
Ki (binding) = 100 nM Inhibitory activity against Plasmepsin 2 ChEMBL. 10212129

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.

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