Detailed information for compound 1952258
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?/m1/s1
- InChiKey: NWTMDNVGALXRNH-SGZRZGDHSA-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
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 |
|---|---|---|---|---|
| Toxoplasma gondii | deoxyuridine 5'-triphosphate nucleotidohydrolase, putative | 0.0331 | 1 | 0.5 |
| Brugia malayi | hypothetical protein | 0.0019 | 0.0044 | 0.0044 |
| Loa Loa (eye worm) | TK/ALK protein kinase | 0.0019 | 0.0044 | 0.0044 |
| Loa Loa (eye worm) | hypothetical protein | 0.0019 | 0.0044 | 0.0044 |
| Plasmodium falciparum | deoxyuridine 5'-triphosphate nucleotidohydrolase | 0.0331 | 1 | 0.5 |
| Entamoeba histolytica | hypothetical protein | 0.0216 | 0.6328 | 0.4682 |
| 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 | |
| Brugia malayi | Protein kinase domain containing 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 | |
| Entamoeba histolytica | hypothetical protein | 0.0331 | 1 | 1 |
| Entamoeba histolytica | deoxyuridine 5-triphosphate nucleotidohydrolase, mitochondrial precursor, putative | 0.0331 | 1 | 1 |
| Onchocerca volvulus | 0.0106 | 0.2821 | 0.9025 | |
| Schistosoma mansoni | deoxyuridine 5'-triphosphate nucleotidohydrolase | 0.0331 | 1 | 1 |
| Mycobacterium tuberculosis | Probable deoxycytidine triphosphate deaminase Dcd (dCTP deaminase) | 0.0115 | 0.3095 | 0.5 |
| Entamoeba histolytica | hypothetical protein | 0.0331 | 1 | 1 |
| 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 |
| Trichomonas vaginalis | deoxyuridine 5'-triphosphate nucleotidohydrolase, putative | 0.0331 | 1 | 0.5 |
| Mycobacterium ulcerans | deoxyuridine 5'-triphosphate nucleotidohydrolase | 0.0115 | 0.3095 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0116 | 0.3126 | 0.3126 |
| Chlamydia trachomatis | deoxyuridine 5'-triphosphate nucleotidohydrolase | 0.0331 | 1 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.0019 | 0.0044 | 0.0044 |
| Entamoeba histolytica | deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein | 0.0331 | 1 | 1 |
| Echinococcus multilocularis | dUTP pyrophosphatase | 0.0331 | 1 | 1 |
| 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 |
| Plasmodium vivax | deoxyuridine 5'-triphosphate nucleotidohydrolase, putative | 0.0331 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0116 | 0.3126 | 0.3126 |
| Mycobacterium ulcerans | deoxycytidine triphosphate deaminase | 0.0115 | 0.3095 | 0.5 |
| Entamoeba histolytica | deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein | 0.0331 | 1 | 1 |
| Echinococcus granulosus | dUTP pyrophosphatase | 0.0331 | 1 | 1 |
| Entamoeba histolytica | deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein | 0.0331 | 1 | 1 |
| Brugia malayi | Trypsin family protein | 0.0116 | 0.3126 | 0.3126 |
| Entamoeba histolytica | deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein | 0.0331 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0019 | 0.0044 | 0.0044 |
| Entamoeba histolytica | hypothetical protein | 0.0216 | 0.6328 | 0.4682 |
| Entamoeba histolytica | deoxyuridine 5-triphosphate nucleotidohydrolase, mitochondrial precursor, putative | 0.0331 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | 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 |
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.
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
No external resources registered 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.