Detailed information for compound 1575368

Basic information

Technical information
  • TDR Targets ID: 1575368
  • Name: N-(3-bromo-4-ethoxyphenyl)-4-chloro-3-[2-(4,6 -dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene )hydrazinyl]benzenesulfonamide
  • MW: 560.829 | Formula: C18H15BrClN5O5S2
  • H donors: 4 H acceptors: 4 LogP: 3.92 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCOc1ccc(cc1Br)NS(=O)(=O)c1ccc(c(c1)NN=C1C(=O)NC(=S)NC1=O)Cl
  • InChi: 1S/C18H15BrClN5O5S2/c1-2-30-14-6-3-9(7-11(14)19)25-32(28,29)10-4-5-12(20)13(8-10)23-24-15-16(26)21-18(31)22-17(15)27/h3-8,23,25H,2H2,1H3,(H2,21,22,26,27,31)
  • InChiKey: YQZRXEPQAYAWMK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-(3-bromo-4-ethoxy-phenyl)-4-chloro-3-[N'-(4,6-dioxo-2-thioxo-hexahydropyrimidin-5-ylidene)hydrazino]benzenesulfonamide
  • N-(3-bromo-4-ethoxyphenyl)-4-chloro-3-[N'-(4,6-dioxo-2-thioxo-5-hexahydropyrimidinylidene)hydrazino]benzenesulfonamide
  • N-(3-bromo-4-ethoxy-phenyl)-4-chloro-3-[N'-(4,6-diketo-2-thioxo-hexahydropyrimidin-5-ylidene)hydrazino]benzenesulfonamide
  • N-(3-bromo-4-ethoxy-phenyl)-4-chloro-3-[2-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)hydrazinyl]benzenesulfonamide
  • T5371680

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens polymerase (DNA directed), eta Starlite/ChEMBL No references
Trypanosoma brucei phosphoglycerate kinase Starlite/ChEMBL No references
Staphylococcus aureus (strain N315) Probable nicotinate-nucleotide adenylyltransferase Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma congolense phosphoglycerate kinase Get druggable targets OG5_126776 All targets in OG5_126776
Plasmodium berghei nicotinamide/nicotinic acid mononucleotide adenylyltransferase, putative Get druggable targets OG5_131883 All targets in OG5_131883
Trypanosoma brucei phosphoglycerate kinase Get druggable targets OG5_126776 All targets in OG5_126776
Leishmania braziliensis PGKC, phosphoglycerate kinase C Get druggable targets OG5_126776 All targets in OG5_126776
Plasmodium knowlesi phosphoglycerate kinase, putative Get druggable targets OG5_126776 All targets in OG5_126776
Trypanosoma brucei phosphoglycerate kinase Get druggable targets OG5_126776 All targets in OG5_126776
Toxoplasma gondii ImpB/MucB/SamB family protein Get druggable targets OG5_128521 All targets in OG5_128521
Plasmodium berghei phosphoglycerate kinase, putative Get druggable targets OG5_126776 All targets in OG5_126776
Entamoeba histolytica phosphoglycerate kinase, putative Get druggable targets OG5_126776 All targets in OG5_126776
Schistosoma mansoni DNA polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Neospora caninum Phosphoglycerate kinase (EC 2.7.2.3), related Get druggable targets OG5_126776 All targets in OG5_126776
Leishmania major phosphoglycerate kinase C, glycosomal Get druggable targets OG5_126776 All targets in OG5_126776
Plasmodium yoelii Predicted nucleotidyltransferase, putative Get druggable targets OG5_131883 All targets in OG5_131883
Candida albicans 3-phosphoglycerate kinase similar to S. cerevisiae PGK1 (YCR012W) Get druggable targets OG5_126776 All targets in OG5_126776
Mycobacterium leprae PROBABLE NICOTINATE-NUCLEOTIDE ADENYLYLTRANSFERASE NADD (DEAMIDO-NAD(+) PYROPHOSPHORYLASE) (DEAMIDO-NAD(+) DIPHOSPHORYLASE) (NIC Get druggable targets OG5_131883 All targets in OG5_131883
Trypanosoma congolense phosphoglycerate kinase, putative Get druggable targets OG5_126776 All targets in OG5_126776
Trypanosoma cruzi phosphoglycerate kinase, putative Get druggable targets OG5_126776 All targets in OG5_126776
Leishmania major DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma japonicum ko:K00927 phosphoglycerate kinase [EC2.7.2.3], putative Get druggable targets OG5_126776 All targets in OG5_126776
Schistosoma mansoni phosphoglycerate kinase Get druggable targets OG5_126776 All targets in OG5_126776
Babesia bovis cytidylyltransferase family protein Get druggable targets OG5_131883 All targets in OG5_131883
Trypanosoma cruzi DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma brucei gambiense phosphoglycerate kinase, putative Get druggable targets OG5_126776 All targets in OG5_126776
Leishmania infantum phosphoglycerate kinase C, glycosomal Get druggable targets OG5_126776 All targets in OG5_126776
Candida albicans similar to S. cerevisiae DNA polymerase pol-eta, involved in the bypass of distorted DNA lesions Get druggable targets OG5_128521 All targets in OG5_128521
Babesia bovis phosphoglycerate kinase Get druggable targets OG5_126776 All targets in OG5_126776
Echinococcus multilocularis phosphoglycerate kinase 1 Get druggable targets OG5_126776 All targets in OG5_126776
Theileria parva hypothetical protein, conserved Get druggable targets OG5_131883 All targets in OG5_131883
Leishmania mexicana phosphoglycerate kinase B, cytosolic Get druggable targets OG5_126776 All targets in OG5_126776
Leishmania donovani phosphoglycerate kinase C, glycosomal Get druggable targets OG5_126776 All targets in OG5_126776
Mycobacterium leprae Probable phosphoglycerate kinase Pgk Get druggable targets OG5_126776 All targets in OG5_126776
Neospora caninum hypothetical protein Get druggable targets OG5_126776 All targets in OG5_126776
Leishmania infantum DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma japonicum ko:K03509 DNA polymerase eta subunit, putative Get druggable targets OG5_128521 All targets in OG5_128521
Cryptosporidium hominis phosphoglycerate kinase Get druggable targets OG5_126776 All targets in OG5_126776
Leishmania braziliensis DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Brugia malayi Phosphoglycerate kinase Get druggable targets OG5_126776 All targets in OG5_126776
Candida albicans 3-phosphoglycerate kinase similar to S. cerevisiae PGK1 (YCR012W) Get druggable targets OG5_126776 All targets in OG5_126776
Brugia malayi ImpB/MucB/SamB family protein Get druggable targets OG5_128521 All targets in OG5_128521
Candida albicans similar to S. cerevisiae DNA polymerase pol-eta, involved in the bypass of distorted DNA lesions Get druggable targets OG5_128521 All targets in OG5_128521
Echinococcus multilocularis dna polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania infantum DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Theileria parva phosphoglycerate kinase, putative Get druggable targets OG5_126776 All targets in OG5_126776
Cryptosporidium parvum DinB/family X-type DNA polymerase Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania infantum phosphoglycerate kinase B, cytosolic Get druggable targets OG5_126776 All targets in OG5_126776
Mycobacterium ulcerans phosphoglycerate kinase Get druggable targets OG5_126776 All targets in OG5_126776
Giardia lamblia Phosphoglycerate kinase Get druggable targets OG5_126776 All targets in OG5_126776
Plasmodium knowlesi nicotinamide/nicotinic acid mononucleotide adenylyltransferase, putative Get druggable targets OG5_131883 All targets in OG5_131883
Plasmodium vivax phosphoglycerate kinase, putative Get druggable targets OG5_126776 All targets in OG5_126776
Trypanosoma cruzi phosphoglycerate kinase, putative Get druggable targets OG5_126776 All targets in OG5_126776
Wolbachia endosymbiont of Brugia malayi phosphoglycerate kinase Get druggable targets OG5_126776 All targets in OG5_126776
Schistosoma mansoni phosphoglycerate kinase Get druggable targets OG5_126776 All targets in OG5_126776
Mycobacterium ulcerans bifunctional nicotinate-nucleotide adenylyltransferase NadD/hypothetical protein Get druggable targets OG5_131883 All targets in OG5_131883
Plasmodium falciparum phosphoglycerate kinase Get druggable targets OG5_126776 All targets in OG5_126776
Schistosoma japonicum ko:K03509 DNA polymerase eta subunit, putative Get druggable targets OG5_128521 All targets in OG5_128521
Toxoplasma gondii phosphoglycerate kinase PGKI Get druggable targets OG5_126776 All targets in OG5_126776
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126776 All targets in OG5_126776
Plasmodium yoelii phosphoglycerate kinase Get druggable targets OG5_126776 All targets in OG5_126776
Echinococcus granulosus dna polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania mexicana DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128521 All targets in OG5_128521
Chlamydia trachomatis phosphoglycerate kinase Get druggable targets OG5_126776 All targets in OG5_126776
Leishmania mexicana phosphoglycerate kinase C, glycosomal Get druggable targets OG5_126776 All targets in OG5_126776
Treponema pallidum phosphoglycerate kinase Get druggable targets OG5_126776 All targets in OG5_126776
Trichomonas vaginalis phosphoglycerate kinase, putative Get druggable targets OG5_126776 All targets in OG5_126776
Leishmania mexicana Get druggable targets OG5_128521 All targets in OG5_128521
Cryptosporidium parvum phosphoglycerate kinase 1 Get druggable targets OG5_126776 All targets in OG5_126776
Trypanosoma congolense DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania braziliensis DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma cruzi DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Plasmodium falciparum nicotinamide/nicotinic acid mononucleotide adenylyltransferase Get druggable targets OG5_131883 All targets in OG5_131883
Leishmania major phosphoglycerate kinase B, cytosolic Get druggable targets OG5_126776 All targets in OG5_126776
Leishmania major DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Treponema pallidum hypothetical protein Get druggable targets OG5_131883 All targets in OG5_131883
Mycobacterium tuberculosis Probable phosphoglycerate kinase Pgk Get druggable targets OG5_126776 All targets in OG5_126776
Mycobacterium tuberculosis Probable nicotinate-nucleotide adenylyltransferase NadD (deamido-NAD(+) pyrophosphorylase) (deamido-NAD(+) diphosphorylase) (nic Get druggable targets OG5_131883 All targets in OG5_131883
Echinococcus granulosus phosphoglycerate kinase 1 Get druggable targets OG5_126776 All targets in OG5_126776
Plasmodium vivax nicotinate-nucleotide adenylyltransferase, putative Get druggable targets OG5_131883 All targets in OG5_131883
Trypanosoma congolense phosphoglycerate kinase Get druggable targets OG5_126776 All targets in OG5_126776
Trypanosoma brucei gambiense DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Trichomonas vaginalis phosphoglycerate kinase, putative Get druggable targets OG5_126776 All targets in OG5_126776
Toxoplasma gondii phosphoglycerate kinase PGKII Get druggable targets OG5_126776 All targets in OG5_126776
Trypanosoma brucei gambiense phosphoglycerate kinase, putative Get druggable targets OG5_126776 All targets in OG5_126776
Trypanosoma brucei DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Neospora caninum Pc21g17280 protein, related Get druggable targets OG5_128521 All targets in OG5_128521
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trichomonas vaginalis nicotinamide mononucleotide adenylyltransferase, putative Probable nicotinate-nucleotide adenylyltransferase   189 aa 210 aa 23.8 %
Trypanosoma cruzi hypothetical protein, conserved Probable nicotinate-nucleotide adenylyltransferase   189 aa 200 aa 21.0 %
Trypanosoma brucei variant surface glycoprotein (VSG, atypical), putative Probable nicotinate-nucleotide adenylyltransferase   189 aa 171 aa 20.5 %
Trichomonas vaginalis nicotinamide mononucleotide adenylyltransferase, putative Probable nicotinate-nucleotide adenylyltransferase   189 aa 205 aa 19.0 %
Entamoeba histolytica nicotinamide nucleotide adenylyltransferase, putative Probable nicotinate-nucleotide adenylyltransferase   189 aa 204 aa 24.5 %
Giardia lamblia Nicotinamide-nucleotide adenylyltransferase Probable nicotinate-nucleotide adenylyltransferase   189 aa 247 aa 20.6 %
Entamoeba histolytica NMN adenylyltransferase, putative Probable nicotinate-nucleotide adenylyltransferase   189 aa 204 aa 24.5 %
Plasmodium knowlesi cytoskeleton associated protein, putative Probable nicotinate-nucleotide adenylyltransferase   189 aa 170 aa 23.5 %
Trypanosoma cruzi hypothetical protein, conserved Probable nicotinate-nucleotide adenylyltransferase   189 aa 200 aa 20.5 %
Giardia lamblia Nicotinamide-nucleotide adenylyltransferase Probable nicotinate-nucleotide adenylyltransferase   189 aa 153 aa 24.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi ImpB/MucB/SamB family protein 0.0054 0.0957 0.3871
Trypanosoma cruzi PAS-domain containing phosphoglycerate kinase, putative 0.0038 0.0449 0.1814
Trypanosoma brucei phosphoglycerate kinase, putative 0.0038 0.0449 0.1814
Mycobacterium ulcerans phosphoglycerate kinase 0.0103 0.2473 0.2473
Leishmania major DNA polymerase eta, putative 0.0054 0.0957 0.3871
Echinococcus multilocularis dna polymerase eta 0.0054 0.0957 0.3871
Trypanosoma cruzi DNA polymerase eta, putative 0.0054 0.0957 0.3871
Trypanosoma brucei phosphoglycerate kinase 0.0038 0.0449 0.1814
Echinococcus multilocularis phosphoglycerate kinase 1 0.0103 0.2473 1
Echinococcus granulosus dna polymerase eta 0.0054 0.0957 0.3871
Toxoplasma gondii phosphoglycerate kinase PGKI 0.0103 0.2473 1
Loa Loa (eye worm) hypothetical protein 0.0103 0.2473 1
Giardia lamblia Phosphoglycerate kinase 0.0103 0.2473 1
Chlamydia trachomatis phosphoglycerate kinase 0.0103 0.2473 0.5
Schistosoma mansoni phosphoglycerate kinase 0.0103 0.2473 1
Trypanosoma cruzi DNA polymerase eta, putative 0.0038 0.0457 0.1849
Trypanosoma brucei phosphoglycerate kinase 0.0103 0.2473 1
Trypanosoma cruzi 3-phosphoglycerate kinase, glycosomal 0.0038 0.0449 0.1814
Trichomonas vaginalis phosphoglycerate kinase, putative 0.0103 0.2473 1
Brugia malayi Phosphoglycerate kinase 0.0038 0.0449 0.1814
Trichomonas vaginalis phosphoglycerate kinase, putative 0.0103 0.2473 1
Trypanosoma cruzi PAS-domain containing phosphoglycerate kinase, putative 0.0038 0.0449 0.1814
Mycobacterium tuberculosis Probable phosphoglycerate kinase Pgk 0.0103 0.2473 0.2473
Trypanosoma cruzi phosphoglycerate kinase, putative 0.0038 0.0449 0.1814
Leishmania major PAS-domain containing phosphoglycerate kinase, putative 0.0038 0.0449 0.1814
Leishmania major DNA polymerase eta, putative 0.0038 0.0457 0.1849
Echinococcus granulosus phosphoglycerate kinase 1 0.0103 0.2473 1
Trypanosoma cruzi phosphoglycerate kinase, putative 0.0103 0.2473 1
Toxoplasma gondii phosphoglycerate kinase PGKII 0.0103 0.2473 1
Mycobacterium ulcerans bifunctional nicotinate-nucleotide adenylyltransferase NadD/hypothetical protein 0.0345 1 1
Treponema pallidum hypothetical protein 0.0345 1 1
Brugia malayi Phosphoglycerate kinase 0.0103 0.2473 1
Mycobacterium tuberculosis Probable nicotinate-nucleotide adenylyltransferase NadD (deamido-NAD(+) pyrophosphorylase) (deamido-NAD(+) diphosphorylase) (nic 0.0345 1 1
Trypanosoma cruzi phosphoglycerate kinase, putative 0.0038 0.0449 0.1814
Schistosoma mansoni DNA polymerase eta 0.0054 0.0957 0.3871
Schistosoma mansoni phosphoglycerate kinase 0.0103 0.2473 1
Plasmodium falciparum nicotinamide/nicotinic acid mononucleotide adenylyltransferase 0.0345 1 1
Trypanosoma brucei phosphoglycerate kinase 0.0103 0.2473 1
Wolbachia endosymbiont of Brugia malayi phosphoglycerate kinase 0.0103 0.2473 0.5
Leishmania major phosphoglycerate kinase C, glycosomal 0.0103 0.2473 1
Plasmodium vivax nicotinate-nucleotide adenylyltransferase, putative 0.0345 1 1
Entamoeba histolytica phosphoglycerate kinase, putative 0.0103 0.2473 1
Trypanosoma brucei DNA polymerase eta, putative 0.0054 0.0957 0.3871
Leishmania major phosphoglycerate kinase B, cytosolic 0.0103 0.2473 1
Loa Loa (eye worm) hypothetical protein 0.0054 0.0957 0.3871
Trypanosoma cruzi phosphoglycerate kinase, putative 0.0103 0.2473 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 5.55 uM PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) 44.11 uM PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742] ChEMBL. No reference
IC50 (functional) 55 uM PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay - Set 2. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.5659 uM PubChem BioAssay. qHTS for inhibitors of Phosphogylcerate Kinase: Hit Validation Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 15.8489 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 19.9526 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference
Potency (functional) 21.1923 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 22.3872 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 22.3872 uM PUBCHEM_BIOASSAY: qHTS Assay to Find Inhibitors of Phosphoglycerate Kinase. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS of alpha-syn Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PubChem BioAssay. qHTS for Inhibitors of WRN Helicase. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23

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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