Detailed information for compound 1952265

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 433.453 | Formula: C20H20FN3O5S
  • H donors: 2 H acceptors: 4 LogP: 2.47 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)[C@@H]1CN1C(=O)C(Cc1ccc(s1)C(=O)Oc1ccc(cc1F)C(=N)N)(C)C
  • InChi: 1S/C20H20FN3O5S/c1-20(2,19(28)24-9-13(24)17(25)26)8-11-4-6-15(30-11)18(27)29-14-5-3-10(16(22)23)7-12(14)21/h3-7,13H,8-9H2,1-2H3,(H3,22,23)(H,25,26)/t13-,24?/m0/s1
  • InChiKey: NWTMDNVGALXRNH-LNHXHEARSA-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) 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
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
Loa Loa (eye worm) hypothetical protein 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
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
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
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
Plasmodium falciparum deoxyuridine 5'-triphosphate nucleotidohydrolase 0.0331 1 0.5
Entamoeba histolytica hypothetical protein 0.0216 0.6328 0.4682
Loa Loa (eye worm) hypothetical protein 0.0019 0.0044 0.0044
Toxoplasma gondii deoxyuridine 5'-triphosphate nucleotidohydrolase, putative 0.0331 1 0.5
Loa Loa (eye worm) TK/ALK protein kinase 0.0019 0.0044 0.0044
Brugia malayi hypothetical protein 0.0019 0.0044 0.0044
Loa Loa (eye worm) dUTP diphosphatase 0.0331 1 1
Onchocerca volvulus 0.0019 0.0044 0.014
Brugia malayi Protein kinase domain containing protein 0.0019 0.0044 0.0044
Wolbachia endosymbiont of Brugia malayi dUTPase 0.0331 1 1
Schistosoma mansoni hypothetical protein 0.0019 0.0044 0.0044
Onchocerca volvulus 0.0019 0.0044 0.014
Mycobacterium tuberculosis Probable deoxycytidine triphosphate deaminase Dcd (dCTP deaminase) 0.0115 0.3095 0.5
Entamoeba histolytica hypothetical protein 0.0331 1 1
Onchocerca volvulus 0.0106 0.2821 0.9025
Schistosoma mansoni deoxyuridine 5'-triphosphate nucleotidohydrolase 0.0331 1 1
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase, mitochondrial precursor, putative 0.0331 1 1
Entamoeba histolytica hypothetical protein 0.0331 1 1
Loa Loa (eye worm) hypothetical protein 0.0116 0.3126 0.3126
Trichomonas vaginalis deoxyuridine 5'-triphosphate nucleotidohydrolase, putative 0.0331 1 0.5
Mycobacterium ulcerans deoxyuridine 5'-triphosphate nucleotidohydrolase 0.0115 0.3095 0.5
Treponema pallidum deoxyuridine 5'-triphosphate nucleotidohydrolase (dut) 0.0331 1 0.5
Onchocerca volvulus 0.0116 0.3126 1
Mycobacterium leprae PROBABLE DEOXYCYTIDINE TRIPHOSPHATE DEAMINASE DCD (DCTP DEAMINASE) 0.0115 0.3095 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0123 0.3339 0.3339
Echinococcus multilocularis dUTP pyrophosphatase 0.0331 1 1
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.0331 1 1
Schistosoma mansoni hypothetical protein 0.0019 0.0044 0.0044
Chlamydia trachomatis deoxyuridine 5'-triphosphate nucleotidohydrolase 0.0331 1 1
Loa Loa (eye worm) hypothetical protein 0.0116 0.3126 0.3126
Plasmodium vivax deoxyuridine 5'-triphosphate nucleotidohydrolase, putative 0.0331 1 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0116 0.3126 0.3126
Loa Loa (eye worm) hypothetical protein 0.0019 0.0044 0.0044
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.0331 1 1
Mycobacterium ulcerans deoxycytidine triphosphate deaminase 0.0115 0.3095 0.5
Echinococcus granulosus dUTP pyrophosphatase 0.0331 1 1
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase, mitochondrial precursor, putative 0.0331 1 1
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.0331 1 1
Entamoeba histolytica hypothetical protein 0.0216 0.6328 0.4682
Loa Loa (eye worm) hypothetical protein 0.0019 0.0044 0.0044
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.0331 1 1
Brugia malayi Trypsin family protein 0.0116 0.3126 0.3126

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.96 nM BindingDB_Patents: Inhibition Assay. Using a 96 well plate (#3915, Costar), a test compound (25 µL) was mixed with 20 µM fluorescence enzyme substrate (Boc-Phe-Ser-Arg-AMC, 50 µL) mixed with 200 mM Tris-HCl buffer (pH 8.0), and human trypsin (Sigma, 25 µL) was added. Using a fluorescence plate reader fmax (Molecular Devices, Inc.), the reaction rate was measured from the time-course changes at excitation wavelength 355 nm and fluorescence wavelength 460 nm. ChEMBL. No reference
Ki (binding) = 0.96 nM Trypsin Inhibition Assay BINDINGDB. No reference
Ki (binding) = 0.96 nM BindingDB_Patents: Inhibition Assay. Using a 96 well plate (#3915, Costar), a test compound (25 µL) was mixed with 20 µM fluorescence enzyme substrate (Boc-Phe-Ser-Arg-AMC, 50 µL) mixed with 200 mM Tris-HCl buffer (pH 8.0), and human trypsin (Sigma, 25 µL) was added. Using a fluorescence plate reader fmax (Molecular Devices, Inc.), the reaction rate was measured from the time-course changes at excitation wavelength 355 nm and fluorescence wavelength 460 nm. ChEMBL. No reference
Ki (binding) = 1.13 nM BindingDB_Patents: Inhibition Assay. Using a 96 well plate (#3915, Costar), a test compound (25 µL), 400 mM Tris-HCl buffer (pH 8.0, 25 µL) and 0.5 mg/mL fluorescence enzyme substrate (Gly-Asp-Asp-Asp-Asp-Lys-ß-Naphtylamide, 25 µL) were mixed, and recombinant human enteropeptidase (R&D Systems, Inc., 25 µL) was added. Using a fluorescence plate reader fmax (Molecular Devices, Inc.), the reaction rate was measured from the time-course changes at excitation wavelength 320 nm and fluorescence wavelength 405 nm. ChEMBL. No reference
Ki (binding) = 1.13 nM BindingDB_Patents: Inhibition Assay. Using a 96 well plate (#3915, Costar), a test compound (25 µL), 400 mM Tris-HCl buffer (pH 8.0, 25 µL) and 0.5 mg/mL fluorescence enzyme substrate (Gly-Asp-Asp-Asp-Asp-Lys-ß-Naphtylamide, 25 µL) were mixed, and recombinant human enteropeptidase (R&D Systems, Inc., 25 µL) was added. Using a fluorescence plate reader fmax (Molecular Devices, Inc.), the reaction rate was measured from the time-course changes at excitation wavelength 320 nm and fluorescence wavelength 405 nm. ChEMBL. No reference
Ki (binding) = 1.13 nM Enteropeptidase Inhibition Assay BINDINGDB. No reference
Ki (binding) = 1.53 nM BindingDB_Patents: Inhibition Assay. Using a 96 well plate (#3915, Costar), a test compound (25 µL) was mixed with 20 µM fluorescence enzyme substrate (Boc-Phe-Ser-Arg-AMC, 50 µL) mixed with 200 mM Tris-HCl buffer (pH 8.0), and human trypsin (Sigma, 25 µL) was added. Using a fluorescence plate reader fmax (Molecular Devices, Inc.), the reaction rate was measured from the time-course changes at excitation wavelength 355 nm and fluorescence wavelength 460 nm. ChEMBL. No reference
Ki (binding) = 1.53 nM Trypsin Inhibition Assay BINDINGDB. No reference
Ki (binding) = 1.53 nM BindingDB_Patents: Inhibition Assay. Using a 96 well plate (#3915, Costar), a test compound (25 µL) was mixed with 20 µM fluorescence enzyme substrate (Boc-Phe-Ser-Arg-AMC, 50 µL) mixed with 200 mM Tris-HCl buffer (pH 8.0), and human trypsin (Sigma, 25 µL) was added. Using a fluorescence plate reader fmax (Molecular Devices, Inc.), the reaction rate was measured from the time-course changes at excitation wavelength 355 nm and fluorescence wavelength 460 nm. ChEMBL. No reference
Ki (binding) = 1.76 nM BindingDB_Patents: Inhibition Assay. Using a 96 well plate (#3915, Costar), a test compound (25 µL), 400 mM Tris-HCl buffer (pH 8.0, 25 µL) and 0.5 mg/mL fluorescence enzyme substrate (Gly-Asp-Asp-Asp-Asp-Lys-ß-Naphtylamide, 25 µL) were mixed, and recombinant human enteropeptidase (R&D Systems, Inc., 25 µL) was added. Using a fluorescence plate reader fmax (Molecular Devices, Inc.), the reaction rate was measured from the time-course changes at excitation wavelength 320 nm and fluorescence wavelength 405 nm. ChEMBL. No reference
Ki (binding) = 1.76 nM BindingDB_Patents: Inhibition Assay. Using a 96 well plate (#3915, Costar), a test compound (25 µL), 400 mM Tris-HCl buffer (pH 8.0, 25 µL) and 0.5 mg/mL fluorescence enzyme substrate (Gly-Asp-Asp-Asp-Asp-Lys-ß-Naphtylamide, 25 µL) were mixed, and recombinant human enteropeptidase (R&D Systems, Inc., 25 µL) was added. Using a fluorescence plate reader fmax (Molecular Devices, Inc.), the reaction rate was measured from the time-course changes at excitation wavelength 320 nm and fluorescence wavelength 405 nm. ChEMBL. No reference
Ki (binding) = 1.76 nM Enteropeptidase 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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