Detailed information for compound 187131

Basic information

Technical information
  • TDR Targets ID: 187131
  • Name: N-[(2S,3S)-5-[[(2S)-1-[[(2S)-1-amino-4-methyl -1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]ami no]-1-[(4-bromophenyl)methoxy]-3-hydroxy-5-ox opentan-2-yl]-2,4,6-trifluorobenzamide
  • MW: 659.492 | Formula: C28H34BrF3N4O6
  • H donors: 5 H acceptors: 5 LogP: 2.65 Rotable bonds: 18
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(C[C@@H](C(=O)N)NC(=O)[C@@H](NC(=O)C[C@@H]([C@@H](NC(=O)c1c(F)cc(cc1F)F)COCc1ccc(cc1)Br)O)C)C
  • InChi: 1S/C28H34BrF3N4O6/c1-14(2)8-21(26(33)39)35-27(40)15(3)34-24(38)11-23(37)22(13-42-12-16-4-6-17(29)7-5-16)36-28(41)25-19(31)9-18(30)10-20(25)32/h4-7,9-10,14-15,21-23,37H,8,11-13H2,1-3H3,(H2,33,39)(H,34,38)(H,35,40)(H,36,41)/t15-,21-,22-,23-/m0/s1
  • InChiKey: BTVFEHHDPWMSER-OBAATPRFSA-N  

Network

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Synonyms

  • N-[(1S,2S)-1-[(4-bromophenyl)methoxymethyl]-4-[[(1S)-2-[[(1S)-1-carbamoyl-3-methyl-butyl]amino]-1-methyl-2-oxo-ethyl]amino]-2-hydroxy-4-oxo-butyl]-2,4,6-trifluoro-benzamide
  • N-[(1S,2S)-1-[(4-bromophenyl)methoxymethyl]-4-[[(1S)-2-[[(1S)-1-carbamoyl-3-methylbutyl]amino]-1-methyl-2-oxoethyl]amino]-2-hydroxy-4-oxobutyl]-2,4,6-trifluorobenzamide
  • N-[(2S,3S)-5-[[(2S)-1-[[(2S)-1-azanyl-4-methyl-1-oxo-pentan-2-yl]amino]-1-oxo-propan-2-yl]amino]-1-[(4-bromophenyl)methoxy]-3-hydroxy-5-oxo-pentan-2-yl]-2,4,6-trifluoro-benzamide
  • N-[(1S,2S)-1-[(4-bromobenzyl)oxymethyl]-4-[[(1S)-2-[[(1S)-1-carbamoyl-3-methyl-butyl]amino]-2-keto-1-methyl-ethyl]amino]-2-hydroxy-4-keto-butyl]-2,4,6-trifluoro-benzamide
  • N-[(2S,3S)-5-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxo-pentan-2-yl]amino]-1-oxo-propan-2-yl]amino]-1-[(4-bromophenyl)methoxy]-3-hydroxy-5-oxo-pentan-2-yl]-2,4,6-trifluoro-benzamide
  • Statine-like inhibitor 27

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cathepsin D Starlite/ChEMBL References
Plasmodium falciparum plasmepsin I Starlite/ChEMBL References
Plasmodium falciparum plasmepsin II Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium falciparum plasmepsin IV 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 yoelii plasmepsin 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
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 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
Babesia bovis eukaryotic aspartyl protease family protein Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium berghei 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
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 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
Candida albicans vacuolar aspartic proteinase precursor similar to S. cerevisiae PEP4 (YPL154C) 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
Candida albicans vacuolar aspartic proteinase precursor similar to S. cerevisiae PEP4 (YPL154C) 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
Cryptosporidium parvum membrane bound aspartyl proteinase with a signal peptide plus transmembrane domain 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 berghei plasmepsin IV 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
Neospora caninum Pepsinogen A1, related 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 Cathepsin D precursor, putative Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium falciparum plasmepsin II 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
Plasmodium yoelii hypothetical protein Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium falciparum plasmepsin I 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
Schistosoma mansoni cathepsin D (A01 family) 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
Plasmodium falciparum plasmepsin VI 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
Loa Loa (eye worm) hypothetical protein 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
Echinococcus granulosus cathepsin d lysosomal aspartyl protease Get druggable targets OG5_126885 All targets in OG5_126885

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum plasmepsin X cathepsin D 412 aa 339 aa 28.9 %
Plasmodium vivax aspartyl protease, putative plasmepsin I 452 aa 368 aa 26.1 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus regulator of G protein signaling 7 0.0009 0.0068 0.0068
Loa Loa (eye worm) aspartic protease BmAsp-2 0.0236 0.5783 0.5783
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0056 0.1239 0.1239
Brugia malayi hypothetical protein 0.0009 0.0068 0.0068
Schistosoma mansoni tar DNA-binding protein 0.0067 0.1511 0.1511
Loa Loa (eye worm) aspartyl protease 6 0.0056 0.1239 0.1239
Trypanosoma cruzi guanine nucleotide releasing protein, putative 0.0007 0 0.5
Loa Loa (eye worm) STE/STE20/TAO protein kinase 0.0403 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0403 1 1
Loa Loa (eye worm) hypothetical protein 0.019 0.4615 0.4615
Echinococcus granulosus serine:threonine protein kinase TAO1 0.0403 1 1
Brugia malayi Serine/threonine-protein kinase SULU 0.0403 1 1
Loa Loa (eye worm) hypothetical protein 0.0009 0.0068 0.0068
Brugia malayi Latrophilin receptor protein 2 0.0017 0.025 0.025
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0007 0 0.5
Plasmodium falciparum plasmepsin VI 0.0236 0.5783 1
Loa Loa (eye worm) TAR-binding protein 0.0067 0.1511 0.1511
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0067 0.1511 0.1511
Schistosoma mansoni dishevelled 0.0009 0.0068 0.0068
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0017 0.025 0.025
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0056 0.1239 0.1239
Loa Loa (eye worm) G protein signaling regulator EGL-10 0.0009 0.0068 0.0068
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0007 0 0.5
Plasmodium falciparum plasmepsin I 0.0236 0.5783 1
Loa Loa (eye worm) DIX domain-containing protein 0.0009 0.0068 0.0068
Toxoplasma gondii eukaryotic aspartyl protease superfamily protein 0.0056 0.1239 0.205
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0007 0 0.5
Echinococcus multilocularis segment polarity protein dishevelled 0.0009 0.0068 0.0068
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0056 0.1239 0.1239
Onchocerca volvulus 0.0009 0.0068 0.0146
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0056 0.1239 0.1239
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0056 0.1239 0.1239
Brugia malayi Pepsin A precursor 0.0056 0.1239 0.1239
Echinococcus multilocularis regulator of G protein signaling 7 0.0009 0.0068 0.0068
Brugia malayi Domain found in Dishevelled, Egl-10, and Pleckstrin family protein 0.0009 0.0068 0.0068
Loa Loa (eye worm) aspartic protease BmAsp-1 0.0056 0.1239 0.1239
Loa Loa (eye worm) latrophilin receptor protein 2 0.0017 0.025 0.025
Loa Loa (eye worm) hypothetical protein 0.0052 0.1153 0.1153
Loa Loa (eye worm) hypothetical protein 0.0009 0.0068 0.0068
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0017 0.025 0.025
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0007 0 0.5
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0007 0 0.5
Schistosoma mansoni z-protein (S1r protein) 0.0009 0.0068 0.0068
Schistosoma mansoni tar DNA-binding protein 0.0067 0.1511 0.1511
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0017 0.025 0.025
Schistosoma mansoni tar DNA-binding protein 0.0067 0.1511 0.1511
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0007 0 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0036 0.0735 0.0735
Schistosoma mansoni tar DNA-binding protein 0.0067 0.1511 0.1511
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0007 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0056 0.1239 0.1239
Trypanosoma cruzi hypothetical protein 0.0007 0 0.5
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0056 0.1239 0.1239
Echinococcus granulosus segment polarity protein dishevelled 0.0009 0.0068 0.0068
Echinococcus granulosus tar DNA binding protein 0.0067 0.1511 0.1511
Schistosoma mansoni hypothetical protein 0.0036 0.0735 0.0735
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0017 0.025 0.025
Brugia malayi Eukaryotic aspartyl protease family protein 0.0056 0.1239 0.1239
Brugia malayi DIX domain containing protein 0.0009 0.0068 0.0068
Loa Loa (eye worm) hypothetical protein 0.0236 0.5783 0.5783
Brugia malayi RNA recognition motif domain containing protein 0.0067 0.1511 0.1511
Brugia malayi hypothetical protein 0.0009 0.0068 0.0068
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0007 0 0.5
Echinococcus granulosus cathepsin d lysosomal aspartyl protease 0.0236 0.5783 0.5783
Brugia malayi hypothetical protein 0.0056 0.1239 0.1239
Plasmodium vivax aspartyl proteinase, putative 0.0236 0.5783 1
Loa Loa (eye worm) hypothetical protein 0.0009 0.0068 0.0068
Brugia malayi aspartic protease BmAsp-2, identical 0.0056 0.1239 0.1239
Echinococcus multilocularis serine:threonine protein kinase TAO1 0.0403 1 1
Toxoplasma gondii aspartyl protease ASP1 0.0236 0.5783 1
Brugia malayi Domain found in Dishevelled, Egl-10, and Pleckstrin family protein 0.0009 0.0068 0.0068
Schistosoma mansoni cathepsin D (A01 family) 0.0351 0.8682 0.8682
Loa Loa (eye worm) hypothetical protein 0.0056 0.1239 0.1239
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0052 0.1153 0.1153
Loa Loa (eye worm) RNA binding protein 0.0067 0.1511 0.1511
Brugia malayi N-terminal motif family protein 0.019 0.4615 0.4615
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0007 0 0.5
Schistosoma mansoni cathepsin D (A01 family) 0.0351 0.8682 0.8682
Schistosoma mansoni hypothetical protein 0.0017 0.025 0.025
Echinococcus granulosus Pleckstrin G protein interacting region 0.0009 0.0068 0.0068
Toxoplasma gondii aspartyl protease 0.0056 0.1239 0.205
Echinococcus multilocularis segment polarity protein dishevelled 0.0009 0.0068 0.0068
Brugia malayi TAR-binding protein 0.0067 0.1511 0.1511
Onchocerca volvulus 0.0056 0.1239 0.2685
Schistosoma mansoni hypothetical protein 0.0017 0.025 0.025
Schistosoma mansoni memapsin-2 (A01 family) 0.0056 0.1239 0.1239
Loa Loa (eye worm) hypothetical protein 0.0017 0.025 0.025
Plasmodium falciparum plasmepsin IV 0.0236 0.5783 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0056 0.1239 0.1239
Schistosoma mansoni dep domain containing protein 0.0009 0.0068 0.0068
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0017 0.025 0.025
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0052 0.1153 0.1153
Echinococcus granulosus segment polarity protein dishevelled 0.0009 0.0068 0.0068
Schistosoma mansoni hypothetical protein 0.0017 0.025 0.025
Entamoeba histolytica hypothetical protein 0.0007 0 0.5
Echinococcus granulosus GPCR family 2 0.0017 0.025 0.025
Echinococcus granulosus regulator of G protein signaling 7 0.0009 0.0068 0.0068
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 0.0236 0.5783 0.5783
Echinococcus multilocularis GPCR, family 2 0.0017 0.025 0.025
Schistosoma mansoni regulator of G protein signaling 0.0009 0.0068 0.0068
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 0.0236 0.5783 1
Schistosoma mansoni hypothetical protein 0.0017 0.025 0.025
Toxoplasma gondii aspartyl proteinase (eimepsin), putative 0.0236 0.5783 1
Brugia malayi regulator of G-protein signaling egl-10 0.0009 0.0068 0.0068
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0007 0 0.5
Brugia malayi hypothetical protein 0.0056 0.1239 0.1239
Echinococcus multilocularis Pleckstrin G protein, interacting region 0.0009 0.0068 0.0068
Loa Loa (eye worm) hypothetical protein 0.0036 0.0735 0.0735
Onchocerca volvulus Segment polarity protein dishevelled homolog 0.0009 0.0068 0.0146
Schistosoma mansoni dishevelled 0.0009 0.0068 0.0068
Echinococcus multilocularis regulator of G protein signaling 7 0.0009 0.0068 0.0068
Toxoplasma gondii aspartyl protease ASP3 0.0056 0.1239 0.205
Brugia malayi aspartic protease BmAsp-1, identical 0.0056 0.1239 0.1239
Plasmodium vivax plasmepsin IV, putative 0.0236 0.5783 1
Echinococcus multilocularis tar DNA binding protein 0.0067 0.1511 0.1511
Brugia malayi RNA binding protein 0.0067 0.1511 0.1511
Plasmodium falciparum plasmepsin II 0.0236 0.5783 1
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.019 0.4615 1
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0007 0 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0052 0.1153 0.1153
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0056 0.1239 0.1239
Onchocerca volvulus 0.0056 0.1239 0.2685
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0007 0 0.5
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0236 0.5783 0.5783
Schistosoma mansoni fyve finger-containing phosphoinositide kinase fyv1 0.0009 0.0068 0.0068
Schistosoma mansoni tar DNA-binding protein 0.0067 0.1511 0.1511
Trypanosoma cruzi hypothetical protein 0.0007 0 0.5
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0007 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = 10 % Inhibition of Plasmodium falciparum growth in infected human red blood cells (RBC) at concentration of 5 microM ChEMBL. 15189032
Inhibition (functional) = 10 % Percentage inhibition of parasite growth in human red blood cells at an inhibitor concentration of 5 uM ChEMBL. 15974592
Inhibition (functional) = 10 % Inhibition of Plasmodium falciparum growth in infected human red blood cells (RBC) at concentration of 5 microM ChEMBL. 15189032
Inhibition (functional) = 10 % Percentage inhibition of parasite growth in human red blood cells at an inhibitor concentration of 5 uM ChEMBL. 15974592
Ki (binding) = 3.4 nM In vitro inhibition of aspartic protease plasmepsin (Plm) I of Plasmodium falciparum. ChEMBL. 15189032
Ki (binding) = 3.4 nM Inhibitory concentration against the Plasmepsin I of Plasmodium falciparum ChEMBL. 15974592
Ki (binding) = 3.4 nM In vitro inhibition of aspartic protease plasmepsin (Plm) I of Plasmodium falciparum. ChEMBL. 15189032
Ki (binding) = 3.4 nM Inhibitory concentration against the Plasmepsin I of Plasmodium falciparum ChEMBL. 15974592
Ki (binding) = 10 nM In vitro inhibition of aspartic protease plasmepsin (Plm) II of Plasmodium falciparum ChEMBL. 15189032
Ki (binding) = 10 nM Inhibitory concentration against the Plasmepsin II of Plasmodium falciparum ChEMBL. 15974592
Ki (binding) = 10 nM In vitro inhibition of aspartic protease plasmepsin (Plm) II of Plasmodium falciparum ChEMBL. 15189032
Ki (binding) = 10 nM Inhibitory concentration against the Plasmepsin II of Plasmodium falciparum ChEMBL. 15974592
Ki (binding) > 4000 nM In vitro inhibition of human liver cathepsin D. ChEMBL. 15189032
Ki (binding) > 4000 nM Inhibitory concentration against the human Cathepsin D ChEMBL. 15974592
Ki (binding) > 4000 nM In vitro inhibition of human liver cathepsin D. ChEMBL. 15189032
Ki (binding) > 4000 nM Inhibitory concentration against the human Cathepsin D ChEMBL. 15974592

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

2 literature references were collected for this gene.

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