Detailed information for compound 1666742

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 451.536 | Formula: C21H29N3O6S
  • H donors: 2 H acceptors: 4 LogP: 1.87 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=c1ccn(c(=O)[nH]1)COCCCC(NS(=O)(=O)c1cccc(c1)OCC1CC1)(C)C
  • InChi: 1S/C21H29N3O6S/c1-21(2,10-4-12-29-15-24-11-9-19(25)22-20(24)26)23-31(27,28)18-6-3-5-17(13-18)30-14-16-7-8-16/h3,5-6,9,11,13,16,23H,4,7-8,10,12,14-15H2,1-2H3,(H,22,25,26)
  • InChiKey: BSIMJJXTQQCGCG-UHFFFAOYSA-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 deoxyuridine triphosphatase Starlite/ChEMBL 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
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 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 hypothetical protein 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
Babesia bovis deoxyuridine 5'-triphosphate nucleotidohydrolase, putative 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
Loa Loa (eye worm) dUTP diphosphatase 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
Wolbachia endosymbiont of Brugia malayi dUTPase Get druggable targets OG5_126992 All targets in OG5_126992
Entamoeba histolytica hypothetical 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
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase, mitochondrial precursor, putative 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
Theileria parva 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
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
Trichomonas vaginalis 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
Cryptosporidium parvum deoxyuridinetriphosphatase, possible bacterial origin 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
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing 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
Schistosoma mansoni deoxyuridine 5'-triphosphate nucleotidohydrolase 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
Candida albicans dUTP pyrophosphatase gene isolated by genetic complementation in S. cerevisiae. 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
Cryptosporidium hominis deoxyuridine 5-triphosphate nucleotidohydrolase Get druggable targets OG5_126992 All targets in OG5_126992
Brugia malayi dUTP diphosphatase 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
Schistosoma mansoni deoxyuridine 5'-triphosphate nucleotidohydrolase 0.0091 0.2776 0.4146
Loa Loa (eye worm) dUTP diphosphatase 0.0091 0.2776 0.2776
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0094 0.286 0.286
Brugia malayi Cytochrome P450 family protein 0.0023 0.0362 0.0362
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0044 0.1092 0.3819
Echinococcus granulosus dUTP pyrophosphatase 0.0091 0.2776 0.9707
Brugia malayi dUTP diphosphatase 0.0091 0.2776 0.2776
Brugia malayi Calcitonin receptor-like protein seb-1 0.0296 1 1
Toxoplasma gondii deoxyuridine 5'-triphosphate nucleotidohydrolase, putative 0.0091 0.2776 0.5
Brugia malayi Cytochrome P450 family protein 0.0023 0.0362 0.0362
Loa Loa (eye worm) latrophilin receptor protein 2 0.0094 0.286 0.286
Mycobacterium ulcerans deoxycytidine triphosphate deaminase 0.0032 0.0673 1
Schistosoma mansoni voltage-gated potassium channel 0.0048 0.1233 0.1842
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.0091 0.2776 1
Schistosoma mansoni voltage-gated potassium channel 0.0048 0.1233 0.1842
Wolbachia endosymbiont of Brugia malayi dUTPase 0.0091 0.2776 1
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0044 0.1092 0.1092
Loa Loa (eye worm) hypothetical protein 0.0202 0.6695 0.6695
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0094 0.286 1
Chlamydia trachomatis deoxyuridine 5'-triphosphate nucleotidohydrolase 0.0091 0.2776 1
Schistosoma mansoni hypothetical protein 0.0094 0.286 0.4271
Loa Loa (eye worm) cytochrome P450 family protein 0.0035 0.0792 0.0792
Loa Loa (eye worm) cytochrome P450 family protein 0.0023 0.0362 0.0362
Loa Loa (eye worm) CYP4Cod1 0.0023 0.0362 0.0362
Entamoeba histolytica hypothetical protein 0.006 0.1657 0.4682
Schistosoma mansoni hypothetical protein 0.0094 0.286 0.4271
Treponema pallidum deoxyuridine 5'-triphosphate nucleotidohydrolase (dut) 0.0091 0.2776 0.5
Schistosoma mansoni hypothetical protein 0.0202 0.6695 1
Plasmodium falciparum deoxyuridine 5'-triphosphate nucleotidohydrolase 0.0091 0.2776 0.5
Brugia malayi Latrophilin receptor protein 2 0.0094 0.286 0.286
Echinococcus multilocularis dUTP pyrophosphatase 0.0091 0.2776 0.9707
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase, mitochondrial precursor, putative 0.0091 0.2776 1
Trypanosoma cruzi cytochrome P450, putative 0.0023 0.0362 0.5
Leishmania major cytochrome p450-like protein 0.0023 0.0362 0.5
Mycobacterium leprae PROBABLE DEOXYCYTIDINE TRIPHOSPHATE DEAMINASE DCD (DCTP DEAMINASE) 0.0032 0.0673 0.5
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0044 0.1092 0.3819
Trichomonas vaginalis deoxyuridine 5'-triphosphate nucleotidohydrolase, putative 0.0091 0.2776 1
Entamoeba histolytica hypothetical protein 0.006 0.1657 0.4682
Entamoeba histolytica hypothetical protein 0.0091 0.2776 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0094 0.286 1
Loa Loa (eye worm) hypothetical protein 0.0094 0.286 0.286
Loa Loa (eye worm) cytochrome P450 family protein 0.0023 0.0362 0.0362
Trypanosoma cruzi cytochrome P450, putative 0.0023 0.0362 0.5
Plasmodium vivax deoxyuridine 5'-triphosphate nucleotidohydrolase, putative 0.0091 0.2776 0.5
Schistosoma mansoni hypothetical protein 0.0094 0.286 0.4271
Loa Loa (eye worm) hypothetical protein 0.0296 1 1
Mycobacterium tuberculosis Probable deoxycytidine triphosphate deaminase Dcd (dCTP deaminase) 0.0032 0.0673 0.5
Entamoeba histolytica hypothetical protein 0.0091 0.2776 1
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.0091 0.2776 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0094 0.286 1
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.0091 0.2776 1
Schistosoma mansoni hypothetical protein 0.0094 0.286 0.4271
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase, mitochondrial precursor, putative 0.0091 0.2776 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0296 1 1
Trypanosoma brucei cytochrome P450, putative 0.0023 0.0362 0.5
Echinococcus multilocularis GPCR, family 2 0.0094 0.286 1
Mycobacterium ulcerans deoxyuridine 5'-triphosphate nucleotidohydrolase 0.0032 0.0673 1
Brugia malayi Cytochrome P450 family protein 0.0035 0.0792 0.0792
Brugia malayi latrophilin 2 splice variant baaae 0.0202 0.6695 0.6695
Loa Loa (eye worm) hypothetical protein 0.0038 0.0889 0.0889
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0044 0.1092 0.1092
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0094 0.286 1
Echinococcus granulosus GPCR family 2 0.0094 0.286 1
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.0091 0.2776 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 260 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) = 260 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) = 0.035 uM Inhibition of human dUTPase assessed as production of [5-3H]dUMP from [5-3H]dUTP after 15 mins measured by HPLC analysis ChEMBL. 22339362
IC50 (binding) = 0.035 uM Inhibition of human dUTPase-mediated formation of [5-3H]dUMP expressed in Escherichia coli BL21 (DE3) after 15 mins by HPLC analysis ChEMBL. 22607122

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

2 literature references were collected for this gene.

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