Detailed information for compound 1709440

Basic information

Technical information
  • TDR Targets ID: 1709440
  • Name: 2-[(2-methylphenyl)methylsulfanylmethyl]-3-ox o-N-(2-phenylethyl)-2,4-dihydro-1H-quinoxalin e-6-carboxamide
  • MW: 445.576 | Formula: C26H27N3O2S
  • H donors: 3 H acceptors: 2 LogP: 4.66 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1Nc2cc(ccc2NC1CSCc1ccccc1C)C(=O)NCCc1ccccc1
  • InChi: 1S/C26H27N3O2S/c1-18-7-5-6-10-21(18)16-32-17-24-26(31)29-23-15-20(11-12-22(23)28-24)25(30)27-14-13-19-8-3-2-4-9-19/h2-12,15,24,28H,13-14,16-17H2,1H3,(H,27,30)(H,29,31)
  • InChiKey: QGDYBHBFPSUXNX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[[(2-methylphenyl)methylthio]methyl]-3-oxo-N-(2-phenylethyl)-2,4-dihydro-1H-quinoxaline-6-carboxamide
  • 3-keto-2-[[(2-methylbenzyl)thio]methyl]-N-(2-phenylethyl)-2,4-dihydro-1H-quinoxaline-6-carboxamide
  • Oprea1_682200

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens GNAS complex locus 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
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Mycobacterium leprae PROBABLE NICOTINATE-NUCLEOTIDE ADENYLYLTRANSFERASE NADD (DEAMIDO-NAD(+) PYROPHOSPHORYLASE) (DEAMIDO-NAD(+) DIPHOSPHORYLASE) (NIC Get druggable targets OG5_131883 All targets in OG5_131883
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Theileria parva hypothetical protein, conserved Get druggable targets OG5_131883 All targets in OG5_131883
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Mycobacterium ulcerans bifunctional nicotinate-nucleotide adenylyltransferase NadD/hypothetical protein Get druggable targets OG5_131883 All targets in OG5_131883
Plasmodium knowlesi nicotinamide/nicotinic acid mononucleotide adenylyltransferase, putative Get druggable targets OG5_131883 All targets in OG5_131883
Plasmodium yoelii Predicted nucleotidyltransferase, putative Get druggable targets OG5_131883 All targets in OG5_131883
Mycobacterium tuberculosis Probable nicotinate-nucleotide adenylyltransferase NadD (deamido-NAD(+) pyrophosphorylase) (deamido-NAD(+) diphosphorylase) (nic Get druggable targets OG5_131883 All targets in OG5_131883
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Plasmodium berghei nicotinamide/nicotinic acid mononucleotide adenylyltransferase, putative Get druggable targets OG5_131883 All targets in OG5_131883
Plasmodium vivax nicotinate-nucleotide adenylyltransferase, putative Get druggable targets OG5_131883 All targets in OG5_131883
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Treponema pallidum hypothetical protein Get druggable targets OG5_131883 All targets in OG5_131883
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Plasmodium falciparum nicotinamide/nicotinic acid mononucleotide adenylyltransferase Get druggable targets OG5_131883 All targets in OG5_131883
Babesia bovis cytidylyltransferase family protein Get druggable targets OG5_131883 All targets in OG5_131883
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Giardia lamblia Nicotinamide-nucleotide adenylyltransferase Probable nicotinate-nucleotide adenylyltransferase   189 aa 153 aa 24.2 %
Trichomonas vaginalis nicotinamide mononucleotide adenylyltransferase, putative Probable nicotinate-nucleotide adenylyltransferase   189 aa 205 aa 19.0 %
Entamoeba histolytica NMN 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 %
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 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
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 %
Entamoeba histolytica nicotinamide nucleotide adenylyltransferase, putative Probable nicotinate-nucleotide adenylyltransferase   189 aa 204 aa 24.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Giardia lamblia Hypothetical protein 0.0004 0 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.1502 1
Leishmania major ethanolamine-phosphate cytidylyltransferase, putative 0.0004 0 0.5
Entamoeba histolytica phosphopantetheine adenylyltransferase, putative 0.0004 0 0.5
Onchocerca volvulus Nicotinamide mononucleotide adenylyltransferase 2 homolog 0.0004 0 0.5
Trypanosoma brucei phosphopantetheine adenylyltransferase, putative 0.0004 0 0.5
Entamoeba histolytica phospholipid cytidylyltransferase, putative 0.0004 0 0.5
Trypanosoma cruzi ethanolamine-phosphate cytidylyltransferase 0.0004 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0004 0 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.1502 1
Trypanosoma cruzi hypothetical protein, conserved 0.0004 0 0.5
Leishmania major hypothetical protein, conserved 0.0004 0 0.5
Entamoeba histolytica phospholipid cytidylyltransferase, putative 0.0004 0 0.5
Entamoeba histolytica nicotinamide nucleotide adenylyltransferase, putative 0.0004 0 0.5
Trypanosoma brucei cholinephosphate cytidylyltransferase A, putative 0.0004 0 0.5
Trichomonas vaginalis ethanolamine-phosphate cytidylyltransferase, putative 0.0004 0 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1502 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.1502 1
Trichomonas vaginalis nicotinamide mononucleotide adenylyltransferase, putative 0.0004 0 0.5
Trypanosoma cruzi cholinephosphate cytidylyltransferase A, putative 0.0004 0 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.1502 1
Entamoeba histolytica cytidylyltransferase, putative 0.0004 0 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.1502 1
Entamoeba histolytica hypothetical protein, conserved 0.0004 0 0.5
Giardia lamblia Nicotinamide-nucleotide adenylyltransferase 0.0004 0 0.5
Trypanosoma cruzi cholinephosphate cytidylyltransferase A, putative 0.0004 0 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1502 1
Mycobacterium tuberculosis Probable nicotinate-nucleotide adenylyltransferase NadD (deamido-NAD(+) pyrophosphorylase) (deamido-NAD(+) diphosphorylase) (nic 0.0345 1 1
Plasmodium vivax nicotinate-nucleotide adenylyltransferase, putative 0.0345 1 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.1502 1
Entamoeba histolytica hypothetical protein, conserved 0.0004 0 0.5
Plasmodium falciparum nicotinamide/nicotinic acid mononucleotide adenylyltransferase 0.0345 1 1
Trypanosoma brucei nicotinamide/nicotinic acid mononucleotide adenylyltransferase 0.0004 0 0.5
Trypanosoma brucei ethanolamine-phosphate cytidylyltransferase 0.0004 0 0.5
Treponema pallidum hypothetical protein 0.0345 1 1
Trichomonas vaginalis nicotinamide mononucleotide adenylyltransferase, putative 0.0004 0 0.5
Leishmania major hypothetical protein, conserved 0.0004 0 0.5
Toxoplasma gondii cholinephosphate cytidylyltransferase 0.0004 0 0.5
Onchocerca volvulus Nicotinamide mononucleotide adenylyltransferase 2 homolog 0.0004 0 0.5
Giardia lamblia Nicotinamide-nucleotide adenylyltransferase 0.0004 0 0.5
Trypanosoma cruzi cytidylyltransferase, putative 0.0004 0 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0004 0 0.5
Mycobacterium ulcerans bifunctional nicotinate-nucleotide adenylyltransferase NadD/hypothetical protein 0.0345 1 1
Leishmania major hypothetical protein, conserved 0.0004 0 0.5
Toxoplasma gondii Phosphoethanolamine-cytidyltransferase 0.0004 0 0.5
Trypanosoma cruzi cytidylyltransferase, putative 0.0004 0 0.5
Trichomonas vaginalis Phosphopantetheine adenylyltransferase, putative 0.0004 0 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1502 1
Wolbachia endosymbiont of Brugia malayi phosphopantetheine adenylyltransferase 0.0004 0 0.5
Entamoeba histolytica NMN adenylyltransferase, putative 0.0004 0 0.5
Leishmania major cholinephosphate cytidylyltransferase A, putative 0.0004 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 6.55 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) 17.2 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) 1.7783 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) 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 of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS of Trypanosoma Brucei Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) 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.

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