Detailed information for compound 2146027

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 364.089 | Formula: C17H17FN2O4S
  • H donors: 2 H acceptors: 3 LogP: 3.14 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 0
  • SMILES: OC(=O)C(Cc1ccc(s1)C(=O)Oc1ccc(cc1F)C(=N)N)(C)C
  • InChi: InChI=1S/C17H17FN2O4S/c1-17(2,16(22)23)8-10-4-6-13(25-10)15(21)24-12-5-3-9(14(19)20)7-11(12)18/h3-7H,8H2,1-2H3,(H3,19,20)(H,22,23)
  • InChiKey: NPDVBBRDXJPEMJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens protease, serine, 1 (trypsin 1) No references
Homo sapiens transmembrane protease, serine 15 No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K09639 transmembrane protease, serine 8, putative Get druggable targets OG5_126639 All targets in OG5_126639
Onchocerca volvulus Get druggable targets OG5_126639 All targets in OG5_126639
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) Get druggable targets OG5_126639 All targets in OG5_126639
Schistosoma japonicum ko:K09639 transmembrane protease, serine 8, putative Get druggable targets OG5_126639 All targets in OG5_126639
Onchocerca volvulus Get druggable targets OG5_126639 All targets in OG5_126639
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126639 All targets in OG5_126639
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) Get druggable targets OG5_126639 All targets in OG5_126639
Brugia malayi Trypsin family protein Get druggable targets OG5_126639 All targets in OG5_126639
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126639 All targets in OG5_126639
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Trypsin family protein protease, serine, 1 (trypsin 1) 247 aa 287 aa 21.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi metallo-peptidase, Clan MA(E) Family M1 0.0143 0.3112 0.2373
Trypanosoma cruzi Aminopeptidase M1, putative 0.0406 0.9759 1
Echinococcus multilocularis histone deacetylase 1 0.0213 0.4894 0.5015
Entamoeba histolytica aminopeptidase, putative 0.0406 0.9759 1
Brugia malayi histone deacetylase 1 (HD1) 0.0213 0.4894 0.5015
Echinococcus granulosus histone deacetylase 1 0.0213 0.4894 0.5015
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) 0.0143 0.3112 0.3112
Plasmodium falciparum histone deacetylase 1 0.0213 0.4894 1
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0213 0.4894 0.2681
Brugia malayi Peptidase family M1 containing protein 0.0143 0.3112 0.3189
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0143 0.3112 0.2373
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.0143 0.3112 0.5371
Trichomonas vaginalis histone deacetylase, putative 0.0213 0.4894 0.2681
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0406 0.9759 1
Brugia malayi Histone deacetylase family protein 0.0061 0.1045 0.1071
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0406 0.9759 1
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0143 0.3112 0.2373
Trypanosoma cruzi puromycin-sensitive aminopeptidase-like protein, putative 0.0143 0.3112 0.2373
Trypanosoma cruzi histone deacetylase 1, putative 0.0213 0.4894 0.4417
Echinococcus granulosus histone deacetylase 6 0.0061 0.1045 0.1071
Toxoplasma gondii aminopeptidase n, putative 0.0143 0.3112 0.5371
Loa Loa (eye worm) hypothetical protein 0.0143 0.3112 0.3189
Toxoplasma gondii aminopeptidase N, putative 0.0143 0.3112 0.5371
Loa Loa (eye worm) histone deacetylase 11 0.0061 0.1045 0.1071
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0213 0.4894 0.2681
Trichomonas vaginalis histone deacetylase, putative 0.0213 0.4894 0.2681
Toxoplasma gondii aminopeptidase N protein 0.0143 0.3112 0.5371
Trypanosoma cruzi aminopeptidase, putative 0.0143 0.3112 0.2373
Loa Loa (eye worm) hypothetical protein 0.0263 0.6155 0.6307
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0143 0.3112 0.3189
Plasmodium falciparum M1-family alanyl aminopeptidase, putative 0.0143 0.3112 0.5371
Loa Loa (eye worm) hypothetical protein 0.0263 0.6155 0.6307
Schistosoma mansoni histone deacetylase 4 5 0.0061 0.1045 0.1045
Loa Loa (eye worm) TATA binding protein associated factor 0.0143 0.3112 0.3189
Giardia lamblia Histone deacetylase 0.0213 0.4894 0.5
Echinococcus multilocularis Peptidase M1, membrane alanine aminopeptidase, N terminal 0.0406 0.9759 1
Trichomonas vaginalis histone deacetylase, putative 0.0213 0.4894 0.2681
Brugia malayi hypothetical protein 0.0406 0.9759 1
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.0406 0.9759 1
Trichomonas vaginalis histone deacetylase, putative 0.0213 0.4894 0.2681
Loa Loa (eye worm) hypothetical protein 0.0143 0.3112 0.3189
Plasmodium falciparum M1-family alanyl aminopeptidase 0.0143 0.3112 0.5371
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0406 0.9759 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0406 0.9759 1
Schistosoma mansoni Tata binding protein associated factor (M01 family) 0.0143 0.3112 0.3112
Schistosoma mansoni histone deacetylase 0.0213 0.4894 0.4894
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0213 0.4894 0.2681
Echinococcus granulosus histone deacetylase 0.0061 0.1045 0.1071
Schistosoma mansoni histone deacetylase 0.0213 0.4894 0.4894
Trichomonas vaginalis histone deacetylase, putative 0.0213 0.4894 0.2681
Trypanosoma cruzi aminopeptidase, putative 0.0406 0.9759 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0406 0.9759 1
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0406 0.9759 1
Loa Loa (eye worm) peptidase family M1 containing protein 0.0143 0.3112 0.3189
Trypanosoma brucei histone deacetylase 1 0.0213 0.4894 0.4417
Trypanosoma cruzi histone deacetylase 1, putative 0.0213 0.4894 0.4417
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0263 0.6155 0.6307
Brugia malayi histone deacetylase 11 0.0061 0.1045 0.1071
Brugia malayi Peptidase family M1 containing protein 0.0406 0.9759 1
Loa Loa (eye worm) hypothetical protein 0.0116 0.2439 0.2499
Echinococcus granulosus histone deacetylase 7 0.0061 0.1045 0.1071
Leishmania major puromycin-sensitive aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0143 0.3112 0.2373
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0406 0.9759 1
Loa Loa (eye worm) hypothetical protein 0.0264 0.6175 0.6328
Echinococcus granulosus histone deacetylase 8 0.0061 0.1045 0.1071
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0406 0.9759 1
Schistosoma mansoni aminopeptidase A (M01 family) 0.0143 0.3112 0.3112
Loa Loa (eye worm) leukotriene A4 hydrolase 0.0143 0.3112 0.3189
Leishmania major histone deacetylase, putative 0.0213 0.4894 0.4417
Brugia malayi hypothetical protein 0.0143 0.3112 0.3189
Toxoplasma gondii histone deacetylase HDAC3 0.0213 0.4894 1
Leishmania major histone deacetylase, putative 0.0213 0.4894 0.4417
Echinococcus multilocularis histone deacetylase 6 0.0061 0.1045 0.1071
Echinococcus multilocularis histone deacetylase 7 0.0061 0.1045 0.1071
Echinococcus multilocularis histone deacetylase 0.0061 0.1045 0.1071
Onchocerca volvulus 0.0106 0.2197 0.2252
Trypanosoma brucei Aminopeptidase M1, putative 0.0406 0.9759 1
Schistosoma mansoni family M1 non-peptidase homologue (M01 family) 0.0263 0.6155 0.6155
Echinococcus multilocularis histone deacetylase 6 0.0061 0.1045 0.1071
Loa Loa (eye worm) aminopeptidase N 0.0406 0.9759 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0116 0.2439 0.2439
Schistosoma mansoni histone deacetylase 1 2 3 0.0061 0.1045 0.1045
Trypanosoma cruzi metallo-peptidase, Clan MA(E) Family M1 0.0263 0.6155 0.5864
Onchocerca volvulus 0.0406 0.9759 1
Schistosoma mansoni histone deacetylase hda2 0.0061 0.1045 0.1045
Loa Loa (eye worm) hypothetical protein 0.0061 0.1045 0.1071
Brugia malayi Peptidase family M1 containing protein 0.0406 0.9759 1
Schistosoma mansoni histone deacetylase hda2 0.0061 0.1045 0.1045
Onchocerca volvulus Histone deacetylase 10 homolog 0.0061 0.1045 0.1071
Echinococcus multilocularis histone deacetylase 8 0.0061 0.1045 0.1071
Loa Loa (eye worm) histone deacetylase 1 0.0213 0.4894 0.5015
Brugia malayi Trypsin family protein 0.0116 0.2439 0.2499
Loa Loa (eye worm) hypothetical protein 0.0213 0.4894 0.5015
Loa Loa (eye worm) histone deacetylase 3 0.0213 0.4894 0.5015
Trypanosoma cruzi puromycin-sensitive aminopeptidase-like protein, putative 0.0143 0.3112 0.2373
Loa Loa (eye worm) hypothetical protein 0.0143 0.3112 0.3189
Mycobacterium ulcerans aminopeptidase N PepN 0.0406 0.9759 1
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0406 0.9759 1
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0406 0.9759 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0406 0.9759 1
Brugia malayi TATA binding protein associated factor 0.0143 0.3112 0.3189
Loa Loa (eye worm) hypothetical protein 0.0116 0.2439 0.2499
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0406 0.9759 1
Trypanosoma brucei Aminopeptidase M1, putative 0.0406 0.9759 1
Brugia malayi sulfakinin receptor protein 0.0264 0.6175 0.6328
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.0143 0.3112 0.5371
Echinococcus granulosus histone deacetylase 6 0.0061 0.1045 0.1071
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0143 0.3112 0.3189
Schistosoma mansoni histone deacetylase 4 5 0.0061 0.1045 0.1045
Echinococcus granulosus histone deacetylase 6 0.0061 0.1045 0.1071
Loa Loa (eye worm) histone deacetylase 7A 0.0061 0.1045 0.1071
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0406 0.9759 1
Echinococcus multilocularis leukotriene A 4 hydrolase 0.0143 0.3112 0.3189
Trypanosoma brucei aminopeptidase, putative 0.0143 0.3112 0.2373
Toxoplasma gondii histone deacetylase HDAC2 0.0213 0.4894 1
Loa Loa (eye worm) histone deacetylase 0.0061 0.1045 0.1071
Plasmodium vivax histone deacetylase 1, putative 0.0213 0.4894 1
Onchocerca volvulus 0.0143 0.3112 0.3189
Onchocerca volvulus 0.0116 0.2439 0.2499
Onchocerca volvulus 0.0406 0.9759 1
Echinococcus multilocularis histone deacetylase 3 0.0213 0.4894 0.5015
Brugia malayi Histone deacetylase family protein 0.0061 0.1045 0.1071
Brugia malayi hypothetical protein 0.0264 0.6175 0.6328
Echinococcus granulosus aminopeptidase N 0.0406 0.9759 1
Schistosoma mansoni cytosol alanyl aminopeptidase (M01 family) 0.0406 0.9759 0.9759
Loa Loa (eye worm) hypothetical protein 0.0263 0.6155 0.6307
Echinococcus multilocularis histone deacetylase 6 0.0061 0.1045 0.1071
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0406 0.9759 1
Brugia malayi histone deacetylase 3 (HD3) 0.0213 0.4894 0.5015
Brugia malayi Histone deacetylase 1 0.0213 0.4894 0.5015
Trichomonas vaginalis histone deacetylase, putative 0.0213 0.4894 0.2681
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0123 0.2607 0.2607
Echinococcus granulosus leukotriene A 4 hydrolase 0.0143 0.3112 0.3189
Echinococcus multilocularis aminopeptidase N 0.0406 0.9759 1
Echinococcus granulosus histone deacetylase 3 0.0213 0.4894 0.5015

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.39 nM Enteropeptidase Inhibition Assay BINDINGDB. No reference
Ki (binding) = 1.3 nM Trypsin Inhibition Assay BINDINGDB. 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.

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