Detailed information for compound 1966173

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 465.452 | Formula: C20H20FN3O7S
  • H donors: 4 H acceptors: 6 LogP: 1.65 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)C[C@@H](C(=O)O)NC(=O)C(Cc1ccc(s1)C(=O)Oc1ccc(c(c1)F)C(=N)N)C
  • InChi: 1S/C20H20FN3O7S/c1-9(18(27)24-14(19(28)29)8-16(25)26)6-11-3-5-15(32-11)20(30)31-10-2-4-12(17(22)23)13(21)7-10/h2-5,7,9,14H,6,8H2,1H3,(H3,22,23)(H,24,27)(H,25,26)(H,28,29)/t9?,14-/m0/s1
  • InChiKey: ZOLQRFPIPJIMES-RJSPSEDBSA-N  

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) Starlite/ChEMBL No references
Homo sapiens transmembrane protease, serine 15 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Trypsin family protein 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
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 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
Onchocerca volvulus 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
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 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

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
Brugia malayi Carboxylesterase family protein 0.0139 1 1
Loa Loa (eye worm) hypothetical protein 0.0139 1 1
Trichomonas vaginalis spcc417.12 protein, putative 0.0024 0.0451 0.5
Echinococcus multilocularis carboxylesterase 5A 0.0139 1 1
Brugia malayi Protein kinase domain containing protein 0.0019 0.0113 0.0113
Brugia malayi Carboxylesterase family protein 0.0024 0.0451 0.0451
Schistosoma mansoni BC026374 protein (S09 family) 0.0024 0.0451 0.0451
Loa Loa (eye worm) hypothetical protein 0.0116 0.8066 0.8066
Echinococcus granulosus acetylcholinesterase 0.0139 1 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.0451 0.0451
Brugia malayi hypothetical protein 0.0024 0.0451 0.0451
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0024 0.0451 0.0343
Brugia malayi Carboxylesterase family protein 0.0024 0.0451 0.0451
Brugia malayi Carboxylesterase family protein 0.0024 0.0451 0.0451
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0024 0.0451 0.5
Onchocerca volvulus 0.0106 0.728 0.9025
Echinococcus multilocularis neuroligin 0.0024 0.0451 0.0343
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0024 0.0451 0.0343
Onchocerca volvulus 0.0024 0.0451 0.056
Loa Loa (eye worm) hypothetical protein 0.0116 0.8066 0.8066
Schistosoma mansoni acetylcholinesterase 0.0024 0.0451 0.0451
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0139 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0024 0.0451 0.0451
Echinococcus granulosus acetylcholinesterase 0.0139 1 1
Loa Loa (eye worm) carboxylesterase 0.0024 0.0451 0.0451
Loa Loa (eye worm) hypothetical protein 0.0024 0.0451 0.0451
Onchocerca volvulus 0.0024 0.0451 0.056
Echinococcus multilocularis acetylcholinesterase 0.0139 1 1
Brugia malayi hypothetical protein 0.0019 0.0113 0.0113
Mycobacterium tuberculosis Carboxylesterase LipT 0.0024 0.0451 0.5
Schistosoma mansoni hypothetical protein 0.0019 0.0113 0.0113
Onchocerca volvulus 0.0024 0.0451 0.056
Loa Loa (eye worm) hypothetical protein 0.0024 0.0451 0.0451
Echinococcus granulosus carboxylesterase 5A 0.0139 1 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0116 0.8066 0.8066
Loa Loa (eye worm) carboxylesterase 0.0139 1 1
Brugia malayi Carboxylesterase family protein 0.0024 0.0451 0.0451
Onchocerca volvulus 0.0024 0.0451 0.056
Onchocerca volvulus 0.0024 0.0451 0.056
Loa Loa (eye worm) hypothetical protein 0.0024 0.0451 0.0451
Loa Loa (eye worm) hypothetical protein 0.0019 0.0113 0.0113
Echinococcus granulosus para nitrobenzyl esterase 0.0024 0.0451 0.0343
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0024 0.0451 0.0451
Loa Loa (eye worm) hypothetical protein 0.0019 0.0113 0.0113
Onchocerca volvulus 0.0019 0.0113 0.014
Loa Loa (eye worm) hypothetical protein 0.0139 1 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.0451 0.0451
Mycobacterium ulcerans carboxylesterase, LipT 0.0024 0.0451 0.5
Onchocerca volvulus 0.0116 0.8066 1
Schistosoma mansoni gliotactin 0.0024 0.0451 0.0451
Loa Loa (eye worm) hypothetical protein 0.0019 0.0113 0.0113
Echinococcus granulosus BC026374 protein S09 family 0.0024 0.0451 0.0343
Loa Loa (eye worm) acetylcholinesterase 1 0.0139 1 1
Loa Loa (eye worm) TK/ALK protein kinase 0.0019 0.0113 0.0113
Echinococcus multilocularis BC026374 protein (S09 family) 0.0024 0.0451 0.0343
Echinococcus multilocularis acetylcholinesterase 0.0139 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0024 0.0451 0.0451
Echinococcus granulosus neuroligin 0.0024 0.0451 0.0343
Schistosoma mansoni hypothetical protein 0.0019 0.0113 0.0113
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0024 0.0451 0.5
Schistosoma mansoni neuroligin 3 (S09 family) 0.0024 0.0451 0.0451
Loa Loa (eye worm) carboxylesterase 0.0024 0.0451 0.0451
Loa Loa (eye worm) hypothetical protein 0.0024 0.0451 0.0451
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0123 0.8615 0.8615
Onchocerca volvulus 0.0019 0.0113 0.014
Loa Loa (eye worm) hypothetical protein 0.0024 0.0451 0.0451
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0024 0.0451 0.5
Brugia malayi Trypsin family protein 0.0116 0.8066 0.8066
Echinococcus multilocularis para nitrobenzyl esterase 0.0024 0.0451 0.0343

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.33 nM BindingDB_Patents: Inhibition Assay. Inhibition assay using human trysin. ChEMBL. No reference
Ki (binding) = 0.33 nM BindingDB_Patents: Inhibition Assay. Inhibition assay using human trysin. ChEMBL. No reference
Ki (binding) = 0.52 nM BindingDB_Patents: Inhibition Assay. Inhibition assay using human enteropeptidase. 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.

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