Detailed information for compound 1386787

Basic information

Technical information
  • TDR Targets ID: 1386787
  • Name: N-[(3-phenylsulfonyl-1,3-oxazinan-2-yl)methyl ]-N'-(thiophen-2-ylmethyl)oxamide
  • MW: 423.506 | Formula: C18H21N3O5S2
  • H donors: 2 H acceptors: 4 LogP: 1.45 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C(=O)NCC1OCCCN1S(=O)(=O)c1ccccc1)NCc1cccs1
  • InChi: 1S/C18H21N3O5S2/c22-17(19-12-14-6-4-11-27-14)18(23)20-13-16-21(9-5-10-26-16)28(24,25)15-7-2-1-3-8-15/h1-4,6-8,11,16H,5,9-10,12-13H2,(H,19,22)(H,20,23)
  • InChiKey: SGXGRHWKZKPPPK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[(3-phenylsulfonyl-1,3-oxazinan-2-yl)methyl]-N'-(2-thienylmethyl)oxamide
  • N-[(3-phenylsulfonyl-1,3-oxazinan-2-yl)methyl]-N'-(thiophen-2-ylmethyl)ethanediamide
  • MLS000697372
  • SMR000238093

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens core-binding factor, beta subunit No references
Homo sapiens runt-related transcription factor 1 Starlite/ChEMBL No references
Homo sapiens survival of motor neuron 2, centromeric Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed), beta Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania major mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma congolense mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania braziliensis mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133916 All targets in OG5_133916
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 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
Brugia malayi hypothetical protein Get druggable targets OG5_133916 All targets in OG5_133916
Mycobacterium ulcerans hypothetical protein Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania infantum mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Onchocerca volvulus Get druggable targets OG5_133916 All targets in OG5_133916
Trypanosoma brucei gambiense mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, 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
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 survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133916 All targets in OG5_133916
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Mycobacterium tuberculosis Conserved hypothetical protein Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania mexicana mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
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
Leishmania donovani mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma brucei mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative polymerase (DNA directed), beta 335 aa 303 aa 32.3 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.2201 0.2584 1
Brugia malayi hypothetical protein 0.0535 0.0574 0.1302
Loa Loa (eye worm) hypothetical protein 0.082 0.0918 0.3526
Schistosoma mansoni serine/threonine protein kinase 0.082 0.0918 0.3528
Schistosoma mansoni regulator of G protein signaling 17 19 20 (rgs17 19 20) 0.082 0.0918 0.3526
Echinococcus granulosus Regulator of G protein signaling 20 0.082 0.0918 0.0662
Schistosoma mansoni serine/threonine protein kinase 0.082 0.0918 0.3528
Brugia malayi hypothetical protein 0.082 0.0918 0.2788
Brugia malayi PXA domain containing protein 0.082 0.0918 0.2788
Loa Loa (eye worm) hypothetical protein 0.0535 0.0574 0.2192
Loa Loa (eye worm) hypothetical protein 0.082 0.0918 0.3526
Entamoeba histolytica hypothetical protein 0.082 0.0918 0.5
Brugia malayi regulator of G-protein signaling egl-10 0.082 0.0918 0.2788
Trichomonas vaginalis conserved hypothetical protein 0.082 0.0918 0.5
Echinococcus granulosus axis inhibition protein axin 0.082 0.0918 0.0662
Echinococcus multilocularis beta adrenergic receptor kinase 0.082 0.0918 0.0909
Echinococcus multilocularis expressed protein 0.8349 1 1
Schistosoma mansoni regulator of G protein signaling 0.082 0.0918 0.3526
Schistosoma mansoni axis inhibition protein axin 0.082 0.0918 0.3526
Onchocerca volvulus 0.0535 0.0574 0.5
Schistosoma mansoni regulator of G protein signaling 0.082 0.0918 0.3526
Trichomonas vaginalis conserved hypothetical protein 0.082 0.0918 0.5
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0173 0.0137 0.3643
Echinococcus multilocularis regulator of G protein signaling 7 0.082 0.0918 0.0909
Entamoeba histolytica hypothetical protein 0.082 0.0918 0.5
Echinococcus multilocularis axis inhibition protein axin 0.082 0.0918 0.0909
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0.0273 0.0264
Schistosoma mansoni axis inhibition protein axin 0.082 0.0918 0.3526
Echinococcus granulosus regulator of G protein signaling 7 0.082 0.0918 0.0662
Loa Loa (eye worm) hypothetical protein 0.0286 0.0273 0.1024
Loa Loa (eye worm) hypothetical protein 0.082 0.0918 0.3526
Mycobacterium ulcerans hypothetical protein 0.0192 0.0161 0.5
Loa Loa (eye worm) hypothetical protein 0.0535 0.0574 0.2192
Trichomonas vaginalis regulator of G protein signaling 5, rgs5, putative 0.082 0.0918 0.5
Echinococcus multilocularis Regulator of G protein signaling 20 0.082 0.0918 0.0909
Echinococcus granulosus axis inhibition protein axin 0.082 0.0918 0.0662
Schistosoma mansoni z-protein (S1r protein) 0.082 0.0918 0.3526
Loa Loa (eye worm) AGC/GRK/BARK protein kinase 0.082 0.0918 0.3528
Echinococcus multilocularis regulator of G protein signaling 3 0.2201 0.2584 0.2577
Echinococcus granulosus A kinase anchor protein 10 mitochondrial 0.082 0.0918 0.0662
Schistosoma mansoni regulator of G protein signaling 0.2201 0.2584 1
Brugia malayi regulator of G-protein signaling rgs-7 0.2201 0.2584 1
Schistosoma mansoni regulator of G protein signaling 3 rgs3 0.082 0.0918 0.3526
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0365 0.0369 1
Brugia malayi Regulator of G protein signaling domain containing protein 0.082 0.0918 0.2788
Trichomonas vaginalis conserved hypothetical protein 0.082 0.0918 0.5
Echinococcus multilocularis regulator of G protein signaling 0.2201 0.2584 0.2577
Entamoeba histolytica hypothetical protein 0.082 0.0918 0.5
Echinococcus multilocularis regulator of G protein signaling 7 0.082 0.0918 0.0909
Loa Loa (eye worm) hypothetical protein 0.082 0.0918 0.3526
Brugia malayi Regulator of G protein signaling domain containing protein 0.082 0.0918 0.2788
Echinococcus granulosus regulator of G protein signaling 3 0.2201 0.2584 0.2375
Schistosoma mansoni serine/threonine protein kinase 0.082 0.0918 0.3528
Loa Loa (eye worm) G protein signaling regulator EGL-10 0.082 0.0918 0.3526
Schistosoma mansoni regulator of G protein signaling 0.082 0.0918 0.3526
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0365 0.0369 1
Loa Loa (eye worm) AGC/GRK/GRK protein kinase 0.082 0.0918 0.3528
Schistosoma mansoni regulator of G protein signaling 0.2201 0.2584 1
Loa Loa (eye worm) hypothetical protein 0.082 0.0918 0.3526
Loa Loa (eye worm) PXA domain-containing protein 0.082 0.0918 0.3526
Mycobacterium tuberculosis Conserved hypothetical protein 0.0192 0.0161 0.5
Brugia malayi A-kinase anchor protein 10, precursor 0.082 0.0918 0.2788
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0365 0.0369 1
Trichomonas vaginalis conserved hypothetical protein 0.082 0.0918 0.5
Echinococcus granulosus beta-adrenergic receptor kinase 0.082 0.0918 0.0663
Toxoplasma gondii hypothetical protein 0.0059 0 0.5
Brugia malayi Probable G protein-coupled receptor kinase F19C6.1, putative 0.082 0.0918 0.279
Echinococcus granulosus regulator of G protein signaling 3 0.2201 0.2584 0.2375
Echinococcus multilocularis A kinase anchor protein 10, mitochondrial 0.082 0.0918 0.0909
Trichomonas vaginalis conserved hypothetical protein 0.082 0.0918 0.5
Brugia malayi hypothetical protein 0.082 0.0918 0.2788
Trichomonas vaginalis conserved hypothetical protein 0.082 0.0918 0.5
Echinococcus multilocularis axis inhibition protein axin 0.082 0.0918 0.0909
Echinococcus multilocularis regulator of G protein signaling 3 0.2201 0.2584 0.2577
Schistosoma mansoni regulator of G protein signaling 17 19 20 (rgs17 19 20) 0.082 0.0918 0.3526
Loa Loa (eye worm) RGS-3 protein 0.082 0.0918 0.3526
Echinococcus granulosus regulator of G protein signaling 7 0.082 0.0918 0.0662
Leishmania major mitochondrial DNA polymerase beta 0.0365 0.0369 1
Brugia malayi PXA domain containing protein 0.082 0.0918 0.2788

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.1259 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) 3.5481 uM PUBCHEM_BIOASSAY: qHTS Assay for Compounds Blocking the Interaction Between CBF-beta and RUNX1 for the Treatment of Acute Myeloid Leukemia. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1484, AID504370, AID504374, AID504375] ChEMBL. No reference
Potency (functional) = 5.6234 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.5893 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) 28.1838 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) 112.2018 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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