Detailed information for compound 253196

Basic information

Technical information
  • TDR Targets ID: 253196
  • Name: 3-[[(2S)-2-[bis(3,5-dimethylphenoxy)phosphory lmethylamino]-3-(4-phenylphenyl)propanoyl]ami no]propanoic acid
  • MW: 614.668 | Formula: C35H39N2O6P
  • H donors: 3 H acceptors: 4 LogP: 4.41 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)CCNC(=O)[C@H](Cc1ccc(cc1)c1ccccc1)NCP(=O)(Oc1cc(C)cc(c1)C)Oc1cc(C)cc(c1)C
  • InChi: 1S/C35H39N2O6P/c1-24-16-25(2)19-31(18-24)42-44(41,43-32-20-26(3)17-27(4)21-32)23-37-33(35(40)36-15-14-34(38)39)22-28-10-12-30(13-11-28)29-8-6-5-7-9-29/h5-13,16-21,33,37H,14-15,22-23H2,1-4H3,(H,36,40)(H,38,39)/t33-/m0/s1
  • InChiKey: NCFHYHJBBXCKNL-XIFFEERXSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3-[[(2S)-2-[bis(3,5-dimethylphenoxy)phosphorylmethylamino]-1-oxo-3-(4-phenylphenyl)propyl]amino]propanoic acid
  • 3-[[(2S)-2-[bis(3,5-dimethylphenoxy)phosphorylmethylamino]-3-(4-phenylphenyl)propanoyl]amino]propionic acid

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 0.0367 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0106 0.2267 0.2104
Schistosoma mansoni aldo-keto reductase 0.0367 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0367 1 1
Toxoplasma gondii aldo/keto reductase family oxidoreductase 0.0106 0.2267 0.2267
Onchocerca volvulus 0.0367 1 1
Schistosoma mansoni hypothetical protein 0.0041 0.0319 0.0319
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.0367 1 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0367 1 1
Echinococcus granulosus Niemann Pick C1 protein 0.0098 0.2026 0.2026
Mycobacterium tuberculosis Conserved protein 0.0106 0.2267 0.2195
Brugia malayi follicle stimulating hormone receptor 0.0231 0.5964 0.5964
Echinococcus multilocularis protein dispatched 1 0.0048 0.0541 0.0541
Echinococcus multilocularis snurportin 1 0.0319 0.8568 0.8568
Schistosoma mansoni niemann-pick C1 (NPC1) 0.01 0.2071 0.2071
Trichomonas vaginalis aldo-keto reductase, putative 0.0367 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0367 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0367 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0519 0.0519
Echinococcus granulosus sterol regulatory element binding protein 0.0042 0.0364 0.0364
Trichomonas vaginalis aldo-keto reductase, putative 0.0367 1 1
Plasmodium vivax aldehyde reductase, putative 0.0106 0.2267 1
Loa Loa (eye worm) hypothetical protein 0.0098 0.2026 0.2026
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0367 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0367 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0367 1 1
Echinococcus multilocularis aldo keto reductase 0.0367 1 1
Onchocerca volvulus 0.0367 1 1
Schistosoma mansoni hypothetical protein 0.0041 0.0319 0.0319
Schistosoma mansoni hypothetical protein 0.0041 0.0319 0.0319
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0367 1 1
Brugia malayi Inositol-1 0.0037 0.0207 0.0207
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0367 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0367 1 1
Echinococcus granulosus aldo keto reductase 0.0367 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0367 1 1
Leishmania major prostaglandin f synthase, putative 0.0367 1 1
Schistosoma mansoni inositol monophosphatase 0.0037 0.0207 0.0207
Trichomonas vaginalis aldo/keto reductase, putative 0.0367 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0367 1 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0367 1 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.0364 0.0364
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0042 0.0364 0.0364
Giardia lamblia Aldose reductase 0.0367 1 0.5
Loa Loa (eye worm) oxidoreductase 0.0367 1 1
Trypanosoma brucei aldo/keto reductase, putative 0.0106 0.2267 0.2267
Brugia malayi RNA, U transporter 1 0.0085 0.1633 0.1633
Brugia malayi CHE-14 protein 0.0042 0.0364 0.0364
Loa Loa (eye worm) hypothetical protein 0.0367 1 1
Echinococcus granulosus inositol monophosphatase 1 0.0037 0.0207 0.0207
Plasmodium vivax oxidoreductase, aldo/keto reductase domain containing protein 0.0106 0.2267 1
Echinococcus granulosus hypothetical protein 0.0367 1 1
Leishmania major aldo-keto reductase-like protein 0.0367 1 1
Trypanosoma cruzi aldo-keto reductase 0.0367 1 1
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0319 0.8568 0.8568
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0047 0.0519 0.0519
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0367 1 1
Echinococcus multilocularis voltage gated potassium channel subunit 0.0106 0.2267 0.2267
Trichomonas vaginalis aldo-keto reductase, putative 0.0106 0.2267 0.2104
Toxoplasma gondii aldose reductase, putative 0.0367 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0367 1 1
Entamoeba histolytica aldose reductase, putative 0.0367 1 1
Echinococcus multilocularis expressed conserved protein 0.0092 0.185 0.185
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0231 0.5964 0.5964
Trichomonas vaginalis aldo/keto reductase, putative 0.0367 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0367 1 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0367 1 1
Schistosoma mansoni aldo-keto reductase 0.0367 1 1
Plasmodium falciparum aldehyde reductase, putative 0.0106 0.2267 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0367 1 1
Echinococcus granulosus aldehyde reductase 0.0261 0.6847 0.6847
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0037 0.0207 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.0519 0.0519
Entamoeba histolytica aldose reductase, putative 0.0367 1 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0124 0.2781 0.2781
Trichomonas vaginalis aldo-keto reductase, putative 0.0367 1 1
Entamoeba histolytica alcohol dehydrogenase, putative 0.0106 0.2267 0.2104
Trichomonas vaginalis aldo-keto reductase, putative 0.0367 1 1
Brugia malayi glutamate-cysteine ligase modifier subunit 0.0106 0.2267 0.2267
Loa Loa (eye worm) hypothetical protein 0.0052 0.0645 0.0645
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0367 1 1
Trichomonas vaginalis alcohol dehydrogenase, putative 0.0106 0.2267 0.2104
Echinococcus granulosus Niemann Pick C1 protein 0.014 0.3276 0.3276
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.0519 0.0519
Brugia malayi NADH-dependent xylose reductase 0.0106 0.2267 0.2267
Trichomonas vaginalis aldo-keto reductase, putative 0.0367 1 1
Entamoeba histolytica alcohol dehydrogenase, putative 0.0106 0.2267 0.2104
Echinococcus granulosus snurportin 1 0.0319 0.8568 0.8568
Mycobacterium ulcerans oxidoreductase 0.0367 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0367 1 1
Toxoplasma gondii aldo-keto reductase 0.0106 0.2267 0.2267
Echinococcus granulosus aldo keto reductase 0.0367 1 1
Loa Loa (eye worm) oxidoreductase 0.0367 1 1
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0037 0.0207 0.0207
Echinococcus granulosus voltage gated potassium channel subunit 0.0106 0.2267 0.2267
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0367 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0519 0.0519
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0367 1 1
Echinococcus multilocularis aldo keto reductase 0.0367 1 1
Schistosoma mansoni hypothetical protein 0.0041 0.0319 0.0319
Trichomonas vaginalis aldo-keto reductase, putative 0.0106 0.2267 0.2104
Schistosoma mansoni pol-related 0.0367 1 1
Trypanosoma cruzi aldo/keto reductase, putative 0.0106 0.2267 0.2104
Leishmania major aldehyde reductase, putative,oxidoreductase, putative 0.0367 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0519 0.0519
Echinococcus granulosus Protein patched homolog 1 0.0042 0.0364 0.0364
Echinococcus multilocularis inositol monophosphatase 1 0.0037 0.0207 0.0207
Echinococcus multilocularis aldo keto reductase 0.0367 1 1
Trypanosoma brucei prostaglandin f synthase 0.0367 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0367 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0367 1 1
Onchocerca volvulus 0.0367 1 1
Giardia lamblia Aldose reductase 0.0367 1 0.5
Schistosoma mansoni inositol monophosphatase 0.0037 0.0207 0.0207
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0098 0.2026 0.1858
Trichomonas vaginalis aldo-keto reductase, putative 0.0367 1 1
Leishmania major prostaglandin f2-alpha synthase/D-arabinose dehydrogenase 0.0367 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0106 0.2267 0.2104
Mycobacterium tuberculosis Probable oxidoreductase 0.0367 1 1
Loa Loa (eye worm) transcription factor SMAD2 0.0124 0.2781 0.2781
Loa Loa (eye worm) oxidoreductase 0.0367 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0367 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0367 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0042 0.0364 0.016
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0367 1 1
Mycobacterium ulcerans hypothetical protein 0.0106 0.2267 0.2104
Trichomonas vaginalis aldo-keto reductase, putative 0.0367 1 1
Echinococcus multilocularis sterol regulatory element binding protein 0.0042 0.0364 0.0364
Trypanosoma brucei aldo-keto reductase, putative 0.0367 1 1
Leishmania major aldo/keto reductase, putative,aldo/keto reductase family-like protein 0.0106 0.2267 0.2104
Loa Loa (eye worm) inositol-1 0.0037 0.0207 0.0207
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0519 0.0519
Loa Loa (eye worm) oxidoreductase 0.0367 1 1
Echinococcus granulosus aldo keto reductase family 1, member B4 0.0106 0.2267 0.2267
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.0519 0.0519
Schistosoma mansoni patched 1 0.0042 0.0364 0.0364
Schistosoma mansoni hypothetical protein 0.0319 0.8568 0.8568
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0367 1 1
Echinococcus multilocularis Niemann Pick C1 protein 0.014 0.3276 0.3276
Plasmodium falciparum aldo-keto reductase, putative 0.0106 0.2267 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0367 1 1
Onchocerca volvulus 0.0367 1 1
Trypanosoma cruzi aldo/keto reductase, putative 0.0367 1 1
Echinococcus granulosus aldo keto reductase 0.0367 1 1
Toxoplasma gondii oxidoreductase, aldo/keto reductase family protein 0.0106 0.2267 0.2267
Brugia malayi MH2 domain containing protein 0.0124 0.2781 0.2781
Echinococcus multilocularis Niemann Pick C1 protein 0.0098 0.2026 0.2026
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0519 0.0519
Echinococcus multilocularis aldo keto reductase 0.0367 1 1
Mycobacterium leprae Possible oxidoreductase 0.0106 0.2267 0.2195
Schistosoma mansoni potassium channel beta 0.0106 0.2267 0.2267
Loa Loa (eye worm) glutamate-cysteine ligase modifier subunit 0.0106 0.2267 0.2267
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0367 1 1
Brugia malayi Niemann-Pick C1 protein precursor 0.0098 0.2026 0.2026
Echinococcus multilocularis protein patched 0.0042 0.0364 0.0364
Onchocerca volvulus 0.0367 1 1
Echinococcus granulosus expressed conserved protein 0.0092 0.185 0.185
Echinococcus multilocularis aldehyde reductase 0.0261 0.6847 0.6847
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0367 1 1
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0037 0.0207 0.0207
Loa Loa (eye worm) oxidoreductase 0.0367 1 1
Mycobacterium leprae Conserved hypothetical protein 0.0261 0.6847 0.6818
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0367 1 1
Entamoeba histolytica aldose reductase, putative 0.0367 1 1

Activities

Activity type Activity value Assay description Source Reference
Ratio (functional) = 149 Ratio of maximum plasma concentration (C) measured ex vivo to that of IC50 of (10a or 10c) in rat treated intravenously with 10 mg/kg ChEMBL. 8120868

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.