Detailed information for compound 1431015

Basic information

Technical information
  • TDR Targets ID: 1431015
  • Name: (3,5-dinitrophenyl)-morpholin-4-ylmethanone
  • MW: 281.222 | Formula: C11H11N3O6
  • H donors: 0 H acceptors: 5 LogP: 0.67 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-])N1CCOCC1
  • InChi: 1S/C11H11N3O6/c15-11(12-1-3-20-4-2-12)8-5-9(13(16)17)7-10(6-8)14(18)19/h5-7H,1-4H2
  • InChiKey: KKSXPSGNMCINHN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (3,5-dinitrophenyl)-morpholino-methanone
  • (3,5-dinitrophenyl)-morpholinomethanone
  • (3,5-dinitrophenyl)-morpholin-4-yl-methanone
  • ST5428330
  • ZINC01604727
  • MLS000418386
  • SMR000264881
  • NSC519079

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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 granulosus guanine nucleotide binding protein Gs subunit 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
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 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
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
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 granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi mitochondrial RNA binding complex 1 subunit, putative 0.007 0.0352 0.5
Echinococcus multilocularis SWI:SNF matrix associated 0.0197 0.4096 0.388
Echinococcus multilocularis geminin 0.0205 0.4335 0.4128
Brugia malayi brahma associated protein 60 kDa 0.0197 0.4096 1
Echinococcus granulosus Upstream activation factor subunit UAF30 0.0197 0.4096 0.388
Schistosoma mansoni brg-1 associated factor 0.0197 0.4096 0.9449
Brugia malayi brahma associated protein 60 kDa 0.0197 0.4096 1
Trypanosoma cruzi WLM domain containing protein, putative 0.007 0.0352 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.007 0.0352 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.007 0.0352 0.5
Echinococcus multilocularis SWI:SNF matrix associated 0.0197 0.4096 0.388
Schistosoma mansoni TRABID protein (C64 family) 0.007 0.0352 0.0813
Onchocerca volvulus 0.007 0.0352 0.086
Trypanosoma cruzi hypothetical protein, conserved 0.007 0.0352 0.5
Plasmodium vivax SWIB/MDM2 domain-containing protein, putative 0.0197 0.4096 0.5
Chlamydia trachomatis DNA topoisomerase I 0.0197 0.4096 0.5
Leishmania major hypothetical protein, conserved 0.007 0.0352 0.5
Toxoplasma gondii DNA topoisomerase domain-containing protein 0.0197 0.4096 1
Schistosoma mansoni hypothetical protein 0.007 0.0352 0.0813
Schistosoma mansoni zinc finger protein 0.007 0.0352 0.0813
Onchocerca volvulus Ubiquitin thioesterase ZRANB1 homolog 0.007 0.0352 0.086
Schistosoma mansoni hypothetical protein 0.0205 0.4335 1
Trypanosoma brucei hypothetical protein, conserved 0.007 0.0352 0.5
Trypanosoma cruzi Zn-finger in Ran binding protein and others, putative 0.007 0.0352 0.5
Loa Loa (eye worm) hypothetical protein 0.007 0.0352 0.086
Schistosoma mansoni hypothetical protein 0.0197 0.4096 0.9449
Echinococcus granulosus geminin 0.0205 0.4335 0.4128
Brugia malayi SWIB/MDM2 domain containing protein 0.0197 0.4096 1
Trypanosoma brucei mitochondrial RNA binding complex 1 subunit 0.007 0.0352 0.5
Loa Loa (eye worm) SWIB/MDM2 domain-containing protein 0.0197 0.4096 1
Leishmania major hypothetical protein, conserved 0.007 0.0352 0.5
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0197 0.4096 1
Schistosoma mansoni fusion 0.007 0.0352 0.0813
Onchocerca volvulus 0.007 0.0352 0.086
Echinococcus granulosus SWI:SNF matrix associated 0.0197 0.4096 0.388
Toxoplasma gondii SWIB/MDM2 domain-containing protein 0.0197 0.4096 1
Trypanosoma cruzi WLM domain containing protein, putative 0.007 0.0352 0.5
Schistosoma mansoni hypothetical protein 0.0197 0.4096 0.9449
Chlamydia trachomatis SWIB complex protein 0.0197 0.4096 0.5
Onchocerca volvulus 0.0197 0.4096 1
Trypanosoma cruzi Zn-finger in Ran binding protein and others/FYVE zinc finger, putative 0.007 0.0352 0.5
Loa Loa (eye worm) hypothetical protein 0.018 0.3618 0.8834
Loa Loa (eye worm) hypothetical protein 0.007 0.0352 0.086
Trichomonas vaginalis conserved hypothetical protein 0.0197 0.4096 0.5
Echinococcus multilocularis tumor protein p63 0.0396 1 1
Leishmania major hypothetical protein, conserved 0.007 0.0352 0.5
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0197 0.4096 1
Echinococcus multilocularis SWI:SNF matrix associated 0.0197 0.4096 0.388
Schistosoma mansoni RNA binding protein 0.007 0.0352 0.0813
Echinococcus multilocularis Upstream activation factor subunit UAF30 0.0197 0.4096 0.388
Onchocerca volvulus 0.007 0.0352 0.086
Schistosoma mansoni hypothetical protein 0.0197 0.4096 0.9449
Schistosoma mansoni hypothetical protein 0.0205 0.4335 1
Leishmania major hypothetical protein, conserved 0.007 0.0352 0.5
Plasmodium vivax hypothetical protein, conserved 0.0197 0.4096 0.5
Loa Loa (eye worm) brahma associated protein 0.0197 0.4096 1
Trypanosoma cruzi mitochondrial RNA binding complex 1 subunit, putative 0.007 0.0352 0.5
Echinococcus granulosus muscleblind protein 0.018 0.3618 0.3385
Leishmania major hypothetical protein, conserved 0.007 0.0352 0.5
Brugia malayi Muscleblind-like protein 0.018 0.3618 0.8724
Trypanosoma cruzi Zn-finger in Ran binding protein and others, putative 0.007 0.0352 0.5
Echinococcus multilocularis muscleblind protein 0.018 0.3618 0.3385
Loa Loa (eye worm) hypothetical protein 0.018 0.3618 0.8834
Trypanosoma brucei Zn-finger in Ran binding protein and others/FYVE zinc finger, putative 0.007 0.0352 0.5
Loa Loa (eye worm) hypothetical protein 0.007 0.0352 0.086
Loa Loa (eye worm) hypothetical protein 0.007 0.0352 0.086
Echinococcus multilocularis muscleblind protein 1 0.018 0.3618 0.3385
Loa Loa (eye worm) hypothetical protein 0.007 0.0352 0.086
Trypanosoma brucei hypothetical protein, conserved 0.007 0.0352 0.5
Onchocerca volvulus 0.007 0.0352 0.086

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0065 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.1413 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 (binding) 6.3096 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 9.285 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 32.6427 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum 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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