Detailed information for compound 65473

Basic information

Technical information
  • TDR Targets ID: 65473
  • Name: 2-[phenethyl-[3-(4,5,7-trifluoro-1,3-benzothi azol-2-yl)propanoyl]amino]acetic acid
  • MW: 422.421 | Formula: C20H17F3N2O3S
  • H donors: 1 H acceptors: 4 LogP: 3.96 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)CN(C(=O)CCc1sc2c(n1)c(F)c(cc2F)F)CCc1ccccc1
  • InChi: 1S/C20H17F3N2O3S/c21-13-10-14(22)20-19(18(13)23)24-15(29-20)6-7-16(26)25(11-17(27)28)9-8-12-4-2-1-3-5-12/h1-5,10H,6-9,11H2,(H,27,28)
  • InChiKey: HFYLPPKIAZFNAX-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[[1-oxo-3-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)propyl]-phenethylamino]acetic acid
  • 2-[phenethyl-[3-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)propanoyl]amino]ethanoic acid
  • 2-[2-phenylethyl-[3-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)propanoyl]amino]acetic acid
  • 2-[[1-oxo-3-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)propyl]-(2-phenylethyl)amino]acetic acid
  • 2-[2-phenylethyl-[3-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)propanoyl]amino]ethanoic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Sus scrofa Aldose reductase Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Entamoeba histolytica aldose reductase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Trichomonas vaginalis aldo-keto reductase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus multilocularis aldo keto reductase Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus multilocularis aldo keto reductase family 1, member B4 Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus multilocularis aldo keto reductase family 1, member B4 Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus granulosus aldo keto reductase family 1 member B4 Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus multilocularis aldo keto reductase family 1, member B4 Get druggable targets OG5_126583 All targets in OG5_126583
Leishmania mexicana aldehyde reductase, putative,oxidoreductase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Mycobacterium tuberculosis Probable oxidoreductase Get druggable targets OG5_126583 All targets in OG5_126583
Candida albicans Aldose reductase Get druggable targets OG5_126583 All targets in OG5_126583
Mycobacterium leprae Conserved hypothetical protein Get druggable targets OG5_126583 All targets in OG5_126583
Schistosoma japonicum IPR001395,Aldo/keto reductase,domain-containing Get druggable targets OG5_126583 All targets in OG5_126583
Schistosoma mansoni pol-related Get druggable targets OG5_126583 All targets in OG5_126583
Leishmania infantum aldehyde reductase, putative,oxidoreductase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus granulosus aldo keto reductase Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus multilocularis aldo keto reductase family 1, member B4 Get druggable targets OG5_126583 All targets in OG5_126583
Neospora caninum Oxidoreductase, aldo/keto reductase family, related Get druggable targets OG5_126583 All targets in OG5_126583
Trichomonas vaginalis aldo-keto reductase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus granulosus aldo keto reductase family 1 member B4 Get druggable targets OG5_126583 All targets in OG5_126583
Candida albicans see also nonallelic CaP19.2244 Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus granulosus aldo keto reductase family 1 member B4 Get druggable targets OG5_126583 All targets in OG5_126583
Candida albicans similar to mammalian aldo/keto reductases Get druggable targets OG5_126583 All targets in OG5_126583
Leishmania donovani prostaglandin f2-alpha synthase Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus multilocularis aldo keto reductase family 1, member B4 Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus granulosus hypothetical protein Get druggable targets OG5_126583 All targets in OG5_126583
Leishmania infantum prostaglandin f synthase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus multilocularis aldo keto reductase family 1, member B4 Get druggable targets OG5_126583 All targets in OG5_126583
Trypanosoma brucei aldo-keto reductase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Trichomonas vaginalis aldo-keto reductase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Leishmania mexicana prostaglandin f2-alpha synthase Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus granulosus aldo keto reductase family 1 member B4 Get druggable targets OG5_126583 All targets in OG5_126583
Brugia malayi oxidoreductase, aldo/keto reductase family protein Get druggable targets OG5_126583 All targets in OG5_126583
Leishmania mexicana aldo-keto reductase-like protein Get druggable targets OG5_126583 All targets in OG5_126583
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126583 All targets in OG5_126583
Trypanosoma cruzi aldo-keto reductase Get druggable targets OG5_126583 All targets in OG5_126583
Schistosoma mansoni aldo-keto reductase Get druggable targets OG5_126583 All targets in OG5_126583
Leishmania infantum aldo-keto reductase-like protein Get druggable targets OG5_126583 All targets in OG5_126583
Trichomonas vaginalis aldo-keto reductase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Loa Loa (eye worm) oxidoreductase Get druggable targets OG5_126583 All targets in OG5_126583
Mycobacterium leprae PROBABLE OXIDOREDUCTASE Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus multilocularis aldo keto reductase Get druggable targets OG5_126583 All targets in OG5_126583
Entamoeba histolytica aldose reductase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Leishmania major aldehyde reductase, putative,oxidoreductase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Candida albicans similar to mammalian aldo/keto reductases Get druggable targets OG5_126583 All targets in OG5_126583
Leishmania mexicana prostaglandin f synthase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Brugia malayi oxidoreductase, aldo/keto reductase family protein Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus granulosus aldo keto reductase family 1 member B4 Get druggable targets OG5_126583 All targets in OG5_126583
Brugia malayi oxidoreductase, aldo/keto reductase family protein Get druggable targets OG5_126583 All targets in OG5_126583
Onchocerca volvulus Get druggable targets OG5_126583 All targets in OG5_126583
Leishmania donovani aldehyde reductase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Trichomonas vaginalis dihydrodiol dehydrogenase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Loa Loa (eye worm) oxidoreductase Get druggable targets OG5_126583 All targets in OG5_126583
Entamoeba histolytica aldose reductase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Schistosoma mansoni aldo-keto reductase Get druggable targets OG5_126583 All targets in OG5_126583
Trypanosoma brucei gambiense prostaglandin f synthase. putative Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus granulosus aldo keto reductase family 1 member B4 Get druggable targets OG5_126583 All targets in OG5_126583
Trichomonas vaginalis dihydrodiol dehydrogenase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Leishmania braziliensis aldo-keto reductase-like protein Get druggable targets OG5_126583 All targets in OG5_126583
Candida albicans Aldose reductase Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus multilocularis aldo keto reductase Get druggable targets OG5_126583 All targets in OG5_126583
Mycobacterium ulcerans oxidoreductase Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus granulosus aldehyde reductase Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus multilocularis aldehyde reductase Get druggable targets OG5_126583 All targets in OG5_126583
Trichomonas vaginalis aldo/keto reductase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Leishmania major prostaglandin f synthase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Leishmania braziliensis prostaglandin f2-alpha synthase/D-arabinose dehydrogenase Get druggable targets OG5_126583 All targets in OG5_126583
Onchocerca volvulus Get druggable targets OG5_126583 All targets in OG5_126583
Brugia malayi oxidoreductase, aldo/keto reductase family protein Get druggable targets OG5_126583 All targets in OG5_126583
Loa Loa (eye worm) oxidoreductase Get druggable targets OG5_126583 All targets in OG5_126583
Loa Loa (eye worm) oxidoreductase Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus granulosus aldo keto reductase family 1 member B4 Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus multilocularis aldo keto reductase family 1, member B4 Get druggable targets OG5_126583 All targets in OG5_126583
Leishmania major aldo-keto reductase-like protein Get druggable targets OG5_126583 All targets in OG5_126583
Leishmania donovani prostaglandin f synthase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Leishmania braziliensis prostaglandin f synthase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Giardia lamblia Aldose reductase Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus multilocularis aldo keto reductase family 1, member B4 Get druggable targets OG5_126583 All targets in OG5_126583
Trichomonas vaginalis aldo-keto reductase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Toxoplasma gondii aldose reductase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus multilocularis aldo keto reductase family 1, member B4 Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus granulosus aldo keto reductase Get druggable targets OG5_126583 All targets in OG5_126583
Trichomonas vaginalis aldo-keto reductase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Trichomonas vaginalis aldo-keto reductase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Loa Loa (eye worm) oxidoreductase Get druggable targets OG5_126583 All targets in OG5_126583
Trypanosoma cruzi aldo/keto reductase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus multilocularis aldo keto reductase family 1, member B4 Get druggable targets OG5_126583 All targets in OG5_126583
Trichomonas vaginalis aldo/keto reductase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Giardia lamblia Aldose reductase Get druggable targets OG5_126583 All targets in OG5_126583
Onchocerca volvulus Get druggable targets OG5_126583 All targets in OG5_126583
Onchocerca volvulus Get druggable targets OG5_126583 All targets in OG5_126583
Schistosoma japonicum ko:K00011 aldehyde reductase [EC1.1.1.21], putative Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus granulosus aldo keto reductase Get druggable targets OG5_126583 All targets in OG5_126583
Trypanosoma brucei prostaglandin f synthase Get druggable targets OG5_126583 All targets in OG5_126583
Onchocerca volvulus Get druggable targets OG5_126583 All targets in OG5_126583
Trichomonas vaginalis aldo-keto reductase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Trichomonas vaginalis aldo-keto reductase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Trichomonas vaginalis aldo-keto reductase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus granulosus aldo keto reductase family 1 member B4 Get druggable targets OG5_126583 All targets in OG5_126583
Leishmania major prostaglandin f2-alpha synthase/D-arabinose dehydrogenase Get druggable targets OG5_126583 All targets in OG5_126583
Trichomonas vaginalis aldo/keto reductase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Trypanosoma congolense prostaglandin f synthase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Candida albicans similar to mammalian aldo/keto reductases Get druggable targets OG5_126583 All targets in OG5_126583
Leishmania donovani aldo-keto reductase-like protein Get druggable targets OG5_126583 All targets in OG5_126583
Candida albicans similar to mammalian aldo/keto reductases Get druggable targets OG5_126583 All targets in OG5_126583
Trypanosoma congolense aldo-keto reductase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus multilocularis aldo keto reductase Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus granulosus aldo keto reductase family 1 member B4 Get druggable targets OG5_126583 All targets in OG5_126583
Onchocerca volvulus Get druggable targets OG5_126583 All targets in OG5_126583
Trichomonas vaginalis aldo-keto reductase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Leishmania infantum prostaglandin f2-alpha synthase/D-arabinose dehydrogenase Get druggable targets OG5_126583 All targets in OG5_126583
Trichomonas vaginalis aldo-keto reductase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Trichomonas vaginalis dihydrodiol dehydrogenase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus multilocularis aldo keto reductase family 1, member B4 Get druggable targets OG5_126583 All targets in OG5_126583
Candida albicans see also nonallelic CaP19.2244 Get druggable targets OG5_126583 All targets in OG5_126583
Leishmania braziliensis aldehyde reductase, putative,oxidoreductase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Trypanosoma brucei gambiense aldo-keto reductase, putative Get druggable targets OG5_126583 All targets in OG5_126583

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Conserved protein Aldose reductase   316 aa 322 aa 26.1 %
Trypanosoma cruzi aldo/keto reductase, putative Aldose reductase   316 aa 306 aa 28.8 %
Candida albicans D-arabinose dehydrogenase, NADP-dependent Aldose reductase   316 aa 278 aa 34.9 %
Onchocerca volvulus Aldose reductase   316 aa 313 aa 37.7 %
Candida albicans aryl alcohol dehydrogenase Aldose reductase   316 aa 335 aa 19.7 %
Candida albicans see also nonallelic CaP19.6816 Aldose reductase   316 aa 279 aa 30.1 %
Candida albicans aryl alcohol dehydrogenase Aldose reductase   316 aa 335 aa 19.7 %
Toxoplasma gondii aldo/keto reductase family oxidoreductase Aldose reductase   316 aa 293 aa 26.6 %
Candida albicans D-arabinose dehydrogenase, NADP-dependent Aldose reductase   316 aa 278 aa 34.9 %
Candida albicans putative aryl alcohol dehydrogenase Aldose reductase   316 aa 321 aa 20.2 %
Candida albicans aryl alcohol dehydrogenase Aldose reductase   316 aa 324 aa 18.5 %
Candida albicans see also nonallelic CaP19.6816 Aldose reductase   316 aa 279 aa 30.1 %
Candida albicans similar to putative aryl alcohol dehydrogenase family Aldose reductase   316 aa 313 aa 20.1 %
Candida albicans aryl alcohol dehydrogenase Aldose reductase   316 aa 324 aa 18.5 %
Onchocerca volvulus Aldose reductase   316 aa 321 aa 40.5 %
Mycobacterium ulcerans hypothetical protein Aldose reductase   316 aa 321 aa 25.5 %
Onchocerca volvulus Multiple coagulation factor deficiency protein 2 homolog Aldose reductase   316 aa 320 aa 41.6 %
Neospora caninum aldo/keto reductase family oxidoreductase, putative Aldose reductase   316 aa 288 aa 23.3 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.0466 0.9816 0.9816
Trichomonas vaginalis aldo-keto reductase, putative 0.0038 0 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0038 0 0.5
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0466 0.9816 0.9816
Trichomonas vaginalis aldo/keto reductase, putative 0.0038 0 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0202 0.3764 0.3764
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0202 0.3764 0.3764
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0038 0 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0038 0 0.5
Onchocerca volvulus 0.0474 1 1
Giardia lamblia Hypothetical protein 0.028 0.5542 1
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0474 1 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0038 0 0.5
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.028 0.5542 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0038 0 0.5
Schistosoma mansoni 6-phosphofructokinase 0.0474 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0038 0 0.5
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0038 0 0.5
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0038 0 0.5
Giardia lamblia Hypothetical protein 0.028 0.5542 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0038 0 0.5
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.0038 0 0.5
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0038 0 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0474 1 1
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase-1-like protein 0.0202 0.3764 0.3764
Loa Loa (eye worm) hypothetical protein 0.0272 0.5359 0.5359
Trichomonas vaginalis aldo-keto reductase, putative 0.0038 0 0.5
Trichomonas vaginalis aldo/keto reductase, putative 0.0038 0 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0038 0 0.5
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0474 1 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0038 0 0.5
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0202 0.3764 0.3764
Echinococcus multilocularis 6 phosphofructo 2 kinase:fructose 2 0.0474 1 1
Loa Loa (eye worm) hypothetical protein 0.0474 1 1
Toxoplasma gondii aldose reductase, putative 0.0038 0 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0038 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0466 0.9816 0.9816
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0038 0 0.5
Mycobacterium ulcerans hypothetical protein 0.028 0.5542 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0038 0 0.5
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0038 0 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0038 0 0.5
Mycobacterium ulcerans fructose-2,6-bisphosphatase GpmB 0.028 0.5542 1
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0474 1 1
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.0466 0.9816 0.9816
Trypanosoma brucei 6-phosphofructo-2-kinase 2 0.0466 0.9816 0.9816
Trichomonas vaginalis aldo-keto reductase, putative 0.0038 0 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0038 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 21 nM Inhibitory concentration against porcine lens aldose reductase (AR) with DL-glyceraldehyde as the substrate ChEMBL. No reference
IC50 (binding) = 21 nM Inhibitory concentration against porcine lens aldose reductase (AR) with DL-glyceraldehyde as the substrate ChEMBL. No reference
Inhibition (functional) = -2 % Percent inhibition of sorbitol accumulation in the lens of streptozotocin (STZ)-induced diabetic rats at peroral dose of 30 mg/kg (preventive effect) ChEMBL. No reference
Inhibition (functional) = 65 % Percent inhibition of sorbitol accumulation in the sciatic nerve of streptozotocin(STZ)- induced diabetic rats at peroral dose of 30 mg/kg (preventive effect) ChEMBL. No reference

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.