Detailed information for compound 579314

Basic information

Technical information
  • TDR Targets ID: 579314
  • Name: [3-[(3,5-difluorophenyl)methyl]-5-[(3-ethylph enyl)methylamino]-4-hydroxy-2-[2-(2-methoxyph enyl)acetyl]pentanoyl]-[2-[[1-[(3,5-difluorop henyl)methyl]-3-[(3-ethylphenyl)methylamino]- 2-hydroxy-propyl]carbamoyl]phenyl]-hydroxy-me thyl-ammonium
  • MW: 992.126 | Formula: C57H63F4N4O7+
  • H donors: 6 H acceptors: 6 LogP: 8.98 Rotable bonds: 27
    Rule of 5 violations (Lipinski): 3
  • SMILES: CCc1cccc(c1)CNCC(C(NC(=O)c1ccccc1[N+](C(=O)C(C(C(CNCc1cccc(c1)CC)O)Cc1cc(F)cc(c1)F)C(=O)Cc1ccccc1OC)(O)C)Cc1cc(F)cc(c1)F)O
  • InChi: 1S/C57H62F4N4O7/c1-5-36-13-11-15-38(21-36)32-62-34-52(67)48(27-40-23-43(58)30-44(59)24-40)55(51(66)29-42-17-7-10-20-54(42)72-4)57(70)65(3,71)50-19-9-8-18-47(50)56(69)64-49(28-41-25-45(60)31-46(61)26-41)53(68)35-63-33-39-16-12-14-37(6-2)22-39/h7-26,30-31,48-49,52-53,55,62-63,67-68,71H,5-6,27-29,32-35H2,1-4H3/p+1
  • InChiKey: KIHHBQMCIDLTFP-UHFFFAOYSA-O  


Substructure search Similarity search

Network

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Synonyms

  • [3-[(3,5-difluorophenyl)methyl]-5-[(3-ethylphenyl)methylamino]-4-hydroxy-2-[2-(2-methoxyphenyl)-1-oxoethyl]-1-oxopentyl]-[2-[[[1-[(3,5-difluorophenyl)methyl]-3-[(3-ethylphenyl)methylamino]-2-hydroxypropyl]amino]-oxomethyl]phenyl]-hydroxy-methylammonium
  • [2-[[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxy-butan-2-yl]carbamoyl]phenyl]-[3-[(3,5-difluorophenyl)methyl]-5-[(3-ethylphenyl)methylamino]-4-hydroxy-2-[2-(2-methoxyphenyl)ethanoyl]pentanoyl]-hydroxy-methyl-azanium
  • [3-(3,5-difluorobenzyl)-5-[(3-ethylbenzyl)amino]-4-hydroxy-2-[2-(2-methoxyphenyl)acetyl]pentanoyl]-[2-[[1-(3,5-difluorobenzyl)-3-[(3-ethylbenzyl)amino]-2-hydroxy-propyl]carbamoyl]phenyl]-hydroxy-methyl-ammonium
  • [2-[[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]carbamoyl]phenyl]-[3-[(3,5-difluorophenyl)methyl]-5-[(3-ethylphenyl)methylamino]-4-hydroxy-2-[2-(2-methoxyphenyl)acetyl]pentanoyl]-hydroxy-methylazanium

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Onchocerca volvulus 0.0631 0.5637 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0631 0.5637 1
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0431 0.307 0.2994
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0631 0.5637 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0631 0.5637 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0338 0.1872 0.332
Echinococcus granulosus cathepsin l cysteine peptidase 0.0631 0.5637 0.4632
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0431 0.307 0.5446
Schistosoma mansoni cathepsin F (C01 family) 0.0631 0.5637 0.5589
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0631 0.5637 1
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0338 0.1872 0.1783
Loa Loa (eye worm) hypothetical protein 0.0631 0.5637 0.5589
Trichomonas vaginalis glucosylceramidase, putative 0.0277 0.1097 0.1947
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.0971 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0631 0.5637 1
Echinococcus multilocularis cathepsin L cysteine protease 0.0631 0.5637 0.4632
Leishmania major cathepsin L-like protease 0.0631 0.5637 1
Schistosoma mansoni cathepsin F (C01 family) 0.0631 0.5637 0.5589
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0631 0.5637 1
Plasmodium falciparum cysteine proteinase falcipain 2a 0.0631 0.5637 1
Onchocerca volvulus Cathepsin L homolog 0.0631 0.5637 1
Leishmania major cathepsin L-like protease 0.0631 0.5637 1
Loa Loa (eye worm) cysteine protease 0.0631 0.5637 0.5589
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0395 0.2612 0.2532
Onchocerca volvulus Cathepsin F homolog 0.0631 0.5637 1
Plasmodium falciparum cysteine proteinase falcipain 3 0.0631 0.5637 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0631 0.5637 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0631 0.5637 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0631 0.5637 1
Leishmania major cathepsin L-like protease 0.0631 0.5637 1
Brugia malayi Cathepsin L-like precursor 0.0431 0.307 0.2994
Schistosoma mansoni cathepsin F (C01 family) 0.0431 0.307 0.2994
Leishmania major cysteine peptidase A (CPA) 0.0631 0.5637 1
Trypanosoma cruzi cruzipain precursor, putative 0.0631 0.5637 0.5589
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0338 0.1872 0.1783
Brugia malayi Papain family cysteine protease containing protein 0.0338 0.1872 0.1783
Loa Loa (eye worm) hypothetical protein 0.0431 0.307 0.2994
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0631 0.5637 1
Trypanosoma cruzi cysteine peptidase (N-terminal), putative 0.0338 0.1872 0.1783
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0631 0.5637 1
Onchocerca volvulus 0.0631 0.5637 1
Trypanosoma cruzi cysteine proteinase, putative 0.0338 0.1872 0.1783
Trypanosoma cruzi cysteine peptidase, putative 0.0631 0.5637 0.5589
Trichomonas vaginalis glucosylceramidase, putative 0.0277 0.1097 0.1947
Echinococcus granulosus cathepsin l1 0.0431 0.307 0.1474
Brugia malayi cathepsin L-like precursor 0.0431 0.307 0.2994
Plasmodium falciparum cysteine proteinase falcipain 2b 0.0631 0.5637 1
Loa Loa (eye worm) ctsf protein 0.0631 0.5637 0.5589
Leishmania major cathepsin L-like protease 0.0631 0.5637 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0631 0.5637 1
Onchocerca volvulus 0.0631 0.5637 1
Toxoplasma gondii cathepsin CPL 0.0631 0.5637 1
Entamoeba histolytica cysteine proteinase, putative 0.0631 0.5637 1
Echinococcus granulosus cathepsin b 0.0971 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0431 0.307 0.5446
Brugia malayi Cathepsin L-like precursor 0.0631 0.5637 0.5589
Onchocerca volvulus 0.0631 0.5637 1
Loa Loa (eye worm) fibroinase 0.0631 0.5637 0.5589
Trichomonas vaginalis glucosylceramidase, putative 0.0277 0.1097 0.1947
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0631 0.5637 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0631 0.5637 1
Trypanosoma brucei cysteine peptidase C (CPC) 0.0395 0.2612 0.1967
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0971 1 1
Trypanosoma cruzi cysteine peptidase, putative 0.0338 0.1872 0.1783
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0631 0.5637 0.5589
Echinococcus granulosus cathepsin b 0.0971 1 1
Brugia malayi Cathepsin L-like precursor 0.0631 0.5637 0.5589
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0971 1 1
Trypanosoma cruzi cysteine proteinase, putative 0.0338 0.1872 0.1783
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0971 1 1
Brugia malayi Cathepsin L-like precursor 0.0631 0.5637 0.5589
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0631 0.5637 1
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0395 0.2612 0.2532
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0631 0.5637 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0631 0.5637 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0631 0.5637 1
Leishmania major cathepsin L-like protease 0.0631 0.5637 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0631 0.5637 1
Brugia malayi Cathepsin L-like precursor 0.0431 0.307 0.2994
Leishmania major cathepsin L-like protease 0.0631 0.5637 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0631 0.5637 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0631 0.5637 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0631 0.5637 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0631 0.5637 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0338 0.1872 0.332
Plasmodium vivax vivapain-3 0.0338 0.1872 0.319
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0631 0.5637 1
Echinococcus multilocularis cathepsin L cysteine protease 0.0631 0.5637 0.4632
Loa Loa (eye worm) hypothetical protein 0.0431 0.307 0.2994
Giardia lamblia Cathepsin B precursor 0.0395 0.2612 0.5
Leishmania major cathepsin L-like protease 0.0631 0.5637 1
Entamoeba histolytica cysteine proteinase, putative 0.0631 0.5637 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0631 0.5637 1
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0395 0.2612 0.4635
Loa Loa (eye worm) cathepsin B 0.0395 0.2612 0.2532
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0631 0.5637 1
Plasmodium vivax vivapain-2 0.0631 0.5637 1
Brugia malayi Cathepsin L-like precursor 0.0631 0.5637 0.5589
Brugia malayi Papain family cysteine protease containing protein 0.0631 0.5637 0.5589
Onchocerca volvulus 0.0631 0.5637 1
Trypanosoma cruzi cysteine peptidase, putative 0.0631 0.5637 0.5589
Plasmodium vivax vivapain-2 0.0631 0.5637 1
Onchocerca volvulus 0.0631 0.5637 1
Brugia malayi Papain family cysteine protease containing protein 0.0338 0.1872 0.1783
Brugia malayi Cathepsin L-like precursor 0.0631 0.5637 0.5589
Trypanosoma cruzi cysteine peptidase, putative 0.0631 0.5637 0.5589
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0631 0.5637 1
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0631 0.5637 0.4632
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0631 0.5637 1
Echinococcus multilocularis cysteine protease 0.0631 0.5637 0.4632
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.0631 0.5637 0.5589
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0338 0.1872 0.1783
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0631 0.5637 1
Onchocerca volvulus Cathepsin L homolog 0.0631 0.5637 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0631 0.5637 1
Giardia lamblia Cathepsin B precursor 0.0395 0.2612 0.5
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0631 0.5637 1
Trichomonas vaginalis glucosylceramidase, putative 0.0277 0.1097 0.1947
Trichomonas vaginalis glucosylceramidase, putative 0.0277 0.1097 0.1947
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0631 0.5637 1
Leishmania major cathepsin L-like protease 0.0631 0.5637 1
Loa Loa (eye worm) hypothetical protein 0.0431 0.307 0.2994
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0631 0.5637 1
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0631 0.5637 0.4632
Entamoeba histolytica cysteine protease, putative 0.0631 0.5637 1
Giardia lamblia Cathepsin B precursor 0.0395 0.2612 0.5
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0631 0.5637 1
Echinococcus granulosus cathepsin l1 0.0631 0.5637 0.4632
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0971 1 1
Trypanosoma cruzi cysteine peptidase, putative 0.0631 0.5637 0.5589
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.0277 0.1097 0.1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0631 0.5637 1
Echinococcus multilocularis cathepsin b 0.0971 1 1
Plasmodium vivax vivapain-1 0.0338 0.1872 0.319
Loa Loa (eye worm) hypothetical protein 0.0971 1 1
Trypanosoma cruzi cysteine protease, putative 0.0338 0.1872 0.1783
Echinococcus multilocularis cathepsin b 0.0971 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0631 0.5637 1
Entamoeba histolytica cysteine proteinase, putative 0.0431 0.307 0.3182
Trichomonas vaginalis glucosylceramidase, putative 0.0277 0.1097 0.1947
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0277 0.1097 0.1
Onchocerca volvulus 0.0631 0.5637 1
Echinococcus granulosus cathepsin L cysteine proteinase 0.0631 0.5637 0.4632
Brugia malayi Cathepsin L-like precursor 0.0631 0.5637 0.5589
Echinococcus multilocularis cysteine protease 0.0631 0.5637 0.4632
Plasmodium vivax unspecified product 0.0338 0.1872 0.319
Brugia malayi Cathepsin L-like cysteine proteinase 0.0431 0.307 0.2994

Activities

No activities found for this compound.

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

No literature references available for this target.

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