Detailed information for compound 1947134

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 469.527 | Formula: C21H28FN3O6S
  • H donors: 2 H acceptors: 4 LogP: 1.85 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: C[C@H](c1ccc(c(c1)OC1CCCC1)F)NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O
  • InChi: 1S/C21H28FN3O6S/c1-15(16-7-8-18(22)19(13-16)31-17-5-2-3-6-17)24-32(28,29)12-4-11-30-14-25-10-9-20(26)23-21(25)27/h7-10,13,15,17,24H,2-6,11-12,14H2,1H3,(H,23,26,27)/t15-/m1/s1
  • InChiKey: PFINEOYKWGERPC-OAHLLOKOSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens deoxyuridine triphosphatase Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Entamoeba histolytica hypothetical protein Get druggable targets OG5_126992 All targets in OG5_126992
Brugia malayi dUTP diphosphatase Get druggable targets OG5_126992 All targets in OG5_126992
Cryptosporidium hominis deoxyuridine 5-triphosphate nucleotidohydrolase Get druggable targets OG5_126992 All targets in OG5_126992
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase, mitochondrial precursor, putative Get druggable targets OG5_126992 All targets in OG5_126992
Candida albicans dUTP pyrophosphatase gene isolated by genetic complementation in S. cerevisiae. Get druggable targets OG5_126992 All targets in OG5_126992
Plasmodium falciparum deoxyuridine 5'-triphosphate nucleotidohydrolase Get druggable targets OG5_126992 All targets in OG5_126992
Plasmodium vivax deoxyuridine 5'-triphosphate nucleotidohydrolase, putative Get druggable targets OG5_126992 All targets in OG5_126992
Neospora caninum deoxyuridine 5-triphosphate nucleotidohydrolase, putative Get druggable targets OG5_126992 All targets in OG5_126992
Cryptosporidium parvum deoxyuridinetriphosphatase, possible bacterial origin Get druggable targets OG5_126992 All targets in OG5_126992
Schistosoma mansoni deoxyuridine 5'-triphosphate nucleotidohydrolase Get druggable targets OG5_126992 All targets in OG5_126992
Entamoeba histolytica hypothetical protein Get druggable targets OG5_126992 All targets in OG5_126992
Schistosoma japonicum ko:K01520 dUTP pyrophosphatase [EC3.6.1.23], putative Get druggable targets OG5_126992 All targets in OG5_126992
Entamoeba histolytica hypothetical protein Get druggable targets OG5_126992 All targets in OG5_126992
Trichomonas vaginalis deoxyuridine 5'-triphosphate nucleotidohydrolase, putative Get druggable targets OG5_126992 All targets in OG5_126992
Echinococcus granulosus dUTP pyrophosphatase Get druggable targets OG5_126992 All targets in OG5_126992
Toxoplasma gondii deoxyuridine 5'-triphosphate nucleotidohydrolase, putative Get druggable targets OG5_126992 All targets in OG5_126992
Entamoeba histolytica hypothetical protein Get druggable targets OG5_126992 All targets in OG5_126992
Theileria parva deoxyuridine 5'-triphosphate nucleotidohydrolase, putative Get druggable targets OG5_126992 All targets in OG5_126992
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein Get druggable targets OG5_126992 All targets in OG5_126992
Chlamydia trachomatis deoxyuridine 5'-triphosphate nucleotidohydrolase Get druggable targets OG5_126992 All targets in OG5_126992
Wolbachia endosymbiont of Brugia malayi dUTPase Get druggable targets OG5_126992 All targets in OG5_126992
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein Get druggable targets OG5_126992 All targets in OG5_126992
Treponema pallidum deoxyuridine 5'-triphosphate nucleotidohydrolase (dut) Get druggable targets OG5_126992 All targets in OG5_126992
Plasmodium yoelii putative deoxyuridine 5'-triphosphate nucleotidohydrolase Get druggable targets OG5_126992 All targets in OG5_126992
Plasmodium knowlesi deoxyuridine 5'-triphosphate nucleotidohydrolase, putative Get druggable targets OG5_126992 All targets in OG5_126992
Loa Loa (eye worm) dUTP diphosphatase Get druggable targets OG5_126992 All targets in OG5_126992
Babesia bovis deoxyuridine 5'-triphosphate nucleotidohydrolase, putative Get druggable targets OG5_126992 All targets in OG5_126992
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase, mitochondrial precursor, putative Get druggable targets OG5_126992 All targets in OG5_126992
Echinococcus multilocularis dUTP pyrophosphatase Get druggable targets OG5_126992 All targets in OG5_126992
Candida albicans dUTP pyrophosphatase gene isolated by genetic complementation in S. cerevisiae. Get druggable targets OG5_126992 All targets in OG5_126992
Plasmodium berghei deoxyuridine 5'-triphosphate nucleotidohydrolase, putative Get druggable targets OG5_126992 All targets in OG5_126992
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein Get druggable targets OG5_126992 All targets in OG5_126992
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein Get druggable targets OG5_126992 All targets in OG5_126992
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium vivax VIR protein deoxyuridine triphosphatase 252 aa 229 aa 18.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.001 0.0116 0.017
Brugia malayi Cytochrome P450 family protein 0.0011 0.0148 0.0235
Loa Loa (eye worm) cytochrome P450 family protein 0.0011 0.0148 0.0235
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0029 0.0679 0.0649
Brugia malayi Immunoglobulin I-set domain containing protein 0.001 0.0116 0.017
Echinococcus multilocularis Ankyrin 0.001 0.0119 0.0087
Schistosoma mansoni retinoblastoma-binding protein 4 (rbbp4) 0.001 0.0119 0.0205
Entamoeba histolytica hypothetical protein 0.006 0.1618 0.4682
Loa Loa (eye worm) CYP4Cod1 0.0011 0.0148 0.0235
Schistosoma mansoni voltage-gated potassium channel 0.0031 0.0753 0.1296
Loa Loa (eye worm) hypothetical protein 0.001 0.0116 0.017
Schistosoma mansoni netrin receptor unc5 0.001 0.0116 0.02
Schistosoma mansoni ankyrin 23/unc44 0.001 0.0116 0.02
Echinococcus granulosus nuclear factor of activated T cells 5 0.0053 0.1412 0.1384
Echinococcus multilocularis geminin 0.0197 0.5815 0.5802
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0029 0.0679 0.131
Chlamydia trachomatis deoxyuridine 5'-triphosphate nucleotidohydrolase 0.0091 0.2583 1
Loa Loa (eye worm) hypothetical protein 0.0058 0.1571 0.3116
Loa Loa (eye worm) dUTP diphosphatase 0.0091 0.2583 0.5166
Echinococcus granulosus potassium voltage gated channel subfamily H 0.001 0.0107 0.0074
Loa Loa (eye worm) hypothetical protein 0.0025 0.0573 0.1095
Brugia malayi Cytochrome P450 family protein 0.0011 0.0148 0.0235
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0018 0.0362 0.033
Echinococcus multilocularis GPCR, family 2 0.0018 0.0362 0.033
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0008 0.0032 0.0056
Mycobacterium leprae PROBABLE DEOXYCYTIDINE TRIPHOSPHATE DEAMINASE DCD (DCTP DEAMINASE) 0.0032 0.0768 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0058 0.1571 0.3116
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0008 0.0032 0.0056
Echinococcus granulosus dUTP pyrophosphatase 0.0091 0.2583 0.2559
Echinococcus granulosus death domain containing protein 0.001 0.0116 0.0084
Onchocerca volvulus Netrin receptor homolog 0.001 0.0116 0.5
Schistosoma mansoni hypothetical protein 0.0018 0.0362 0.0622
Schistosoma mansoni voltage-gated potassium channel 0.001 0.0107 0.0183
Mycobacterium ulcerans deoxyuridine 5'-triphosphate nucleotidohydrolase 0.0032 0.0768 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0025 0.0556 0.2051
Loa Loa (eye worm) hypothetical protein 0.004 0.1011 0.1983
Echinococcus granulosus voltage gated potassium channel 0.001 0.0107 0.0074
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0008 0.0032 0.0056
Echinococcus multilocularis ankyrin repeat and death domain containing protein 0.001 0.0116 0.0084
Echinococcus granulosus geminin 0.0197 0.5815 0.5802
Echinococcus granulosus GPCR family 2 0.0018 0.0362 0.033
Schistosoma mansoni hypothetical protein 0.004 0.1011 0.1739
Treponema pallidum deoxyuridine 5'-triphosphate nucleotidohydrolase (dut) 0.0091 0.2583 0.5
Schistosoma mansoni hypothetical protein 0.0018 0.0362 0.0622
Brugia malayi Latrophilin receptor protein 2 0.0018 0.0362 0.0667
Brugia malayi dUTP diphosphatase 0.0091 0.2583 0.5166
Echinococcus multilocularis dUTP pyrophosphatase 0.0091 0.2583 0.2559
Schistosoma mansoni deoxyuridine 5'-triphosphate nucleotidohydrolase 0.0091 0.2583 0.4442
Entamoeba histolytica hypothetical protein 0.006 0.1618 0.4682
Plasmodium vivax deoxyuridine 5'-triphosphate nucleotidohydrolase, putative 0.0091 0.2583 0.5
Echinococcus multilocularis netrin receptor unc 5 0.001 0.0116 0.0084
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.0091 0.2583 1
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0008 0.0032 0.0056
Schistosoma mansoni hypothetical protein 0.0197 0.5815 1
Schistosoma mansoni hypothetical protein 0.0018 0.0362 0.0622
Entamoeba histolytica hypothetical protein 0.0091 0.2583 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0018 0.0362 0.033
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0018 0.0362 0.033
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0169 0.497 1
Trypanosoma cruzi cytochrome P450, putative 0.0011 0.0148 0.5
Schistosoma mansoni voltage-gated potassium channel 0.001 0.0107 0.0183
Loa Loa (eye worm) hypothetical protein 0.001 0.0107 0.015
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0025 0.0556 0.2051
Loa Loa (eye worm) cytochrome P450 family protein 0.0011 0.0148 0.0235
Echinococcus granulosus ankyrin repeat and death domain containing protein 0.001 0.0116 0.0084
Loa Loa (eye worm) hypothetical protein 0.001 0.0119 0.0176
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0029 0.0679 0.0649
Entamoeba histolytica hypothetical protein 0.0091 0.2583 1
Schistosoma mansoni hypothetical protein 0.001 0.0116 0.02
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.0091 0.2583 1
Brugia malayi Death domain containing protein 0.001 0.0116 0.017
Brugia malayi Calcitonin receptor-like protein seb-1 0.0058 0.1571 0.3116
Echinococcus granulosus netrin receptor unc 5 0.001 0.0116 0.0084
Echinococcus multilocularis nuclear factor of activated T cells 5 0.0053 0.1412 0.1384
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.0091 0.2583 1
Schistosoma mansoni voltage-gated potassium channel 0.0031 0.0753 0.1296
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.0091 0.2583 1
Brugia malayi latrophilin 2 splice variant baaae 0.004 0.1011 0.1983
Brugia malayi follicle stimulating hormone receptor 0.0169 0.497 1
Plasmodium falciparum deoxyuridine 5'-triphosphate nucleotidohydrolase 0.0091 0.2583 0.5
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.001 0.0107 0.0074
Wolbachia endosymbiont of Brugia malayi dUTPase 0.0091 0.2583 1
Brugia malayi Uncoordinated protein 44 0.001 0.0116 0.017
Loa Loa (eye worm) latrophilin receptor protein 2 0.0018 0.0362 0.0667
Echinococcus multilocularis voltage gated potassium channel 0.001 0.0107 0.0074
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0018 0.0362 0.033
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0018 0.0362 0.0667
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0029 0.0679 0.131
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0058 0.1571 0.3116
Schistosoma mansoni voltage-gated potassium channel 0.0008 0.0032 0.0056
Mycobacterium tuberculosis Probable deoxycytidine triphosphate deaminase Dcd (dCTP deaminase) 0.0032 0.0768 0.5
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.001 0.0107 0.015
Toxoplasma gondii deoxyuridine 5'-triphosphate nucleotidohydrolase, putative 0.0091 0.2583 0.5
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase, mitochondrial precursor, putative 0.0091 0.2583 1
Trichomonas vaginalis deoxyuridine 5'-triphosphate nucleotidohydrolase, putative 0.0091 0.2583 1
Loa Loa (eye worm) hypothetical protein 0.0018 0.0362 0.0667
Echinococcus granulosus Ankyrin 0.001 0.0119 0.0087
Leishmania major cytochrome p450-like protein 0.0011 0.0148 0.5
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0008 0.0032 0.0056
Schistosoma mansoni hypothetical protein 0.0018 0.0362 0.0622
Mycobacterium ulcerans deoxycytidine triphosphate deaminase 0.0032 0.0768 1
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase, mitochondrial precursor, putative 0.0091 0.2583 1
Schistosoma mansoni hypothetical protein 0.0197 0.5815 1
Brugia malayi Protein kinase domain containing protein 0.001 0.0116 0.017
Trypanosoma brucei cytochrome P450, putative 0.0011 0.0148 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0011 0.0148 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 40 nM BindingDB_Patents: Inhibition Assay. The inhibitory activity of the compound against human dUTPase was determined by measuring the production of [5-3H]deoxyuridine monophosphate from [5-3H]deoxyuridine triphosphate. ChEMBL. No reference
IC50 (binding) = 40 nM BindingDB_Patents: Inhibition Assay. The inhibitory activity of these compounds of the present invention against human dUTPase was determined by measuring the production of [5-3H]deoxyuridine monophosphate (hereinafter, referred to as [5-3H]dUMP) from [5-3H]deoxyuridine triphosphate (hereinafter, referred to as [5-3H]dUTP) according to a method shown below.Specifically, 0.2 mL in total of a solution containing 0.02 mL of 1 uM dUTP (including 588 Bq/mL [5-3H]dUTP), 0.05 mL of a 0.2 M Tris buffer solution (pH 7.4), 0.05 mL of 16 mM magnesium chloride, 0.02 mL of 20 mM 2-mercaptoethanol, 0.02 mL of a 1% aqueous solution of fetal bovine serum-derived albumin, 0.02 mL of varying concentrations of test compound solutions or pure water as a control, and 0.02 mL of a solution of human dUTPase, which is expressed in E. coli and then purified, was incubated at 37 C. for 15 minutes. After the incubation, the solution was heated at 100 C. for 1 minute to terminate the reaction, followed by centrifugation at 15000 rpm for 2 minutes. ChEMBL. No reference
IC50 (binding) = 40 nM BindingDB_Patents: Inhibition Assay. The inhibitory activity of the compound against human dUTPase was determined by measuring the production of [5-3H]deoxyuridine monophosphate from [5-3H]deoxyuridine triphosphate. ChEMBL. No reference
IC50 (binding) = 40 nM BindingDB_Patents: Inhibition Assay. The inhibitory activity of these compounds of the present invention against human dUTPase was determined by measuring the production of [5-3H]deoxyuridine monophosphate (hereinafter, referred to as [5-3H]dUMP) from [5-3H]deoxyuridine triphosphate (hereinafter, referred to as [5-3H]dUTP) according to a method shown below.Specifically, 0.2 mL in total of a solution containing 0.02 mL of 1 uM dUTP (including 588 Bq/mL [5-3H]dUTP), 0.05 mL of a 0.2 M Tris buffer solution (pH 7.4), 0.05 mL of 16 mM magnesium chloride, 0.02 mL of 20 mM 2-mercaptoethanol, 0.02 mL of a 1% aqueous solution of fetal bovine serum-derived albumin, 0.02 mL of varying concentrations of test compound solutions or pure water as a control, and 0.02 mL of a solution of human dUTPase, which is expressed in E. coli and then purified, was incubated at 37 C. for 15 minutes. After the incubation, the solution was heated at 100 C. for 1 minute to terminate the reaction, followed by centrifugation at 15000 rpm for 2 minutes. 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.