Detailed information for compound 1373055

Basic information

Technical information
  • TDR Targets ID: 1373055
  • Name: N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothi oyl]-2-nitrobenzamide
  • MW: 400.452 | Formula: C19H20N4O4S
  • H donors: 2 H acceptors: 3 LogP: 2.81 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: S=C(NC(=O)c1ccccc1[N+](=O)[O-])Nc1ccc(cc1)CN1CCOCC1
  • InChi: 1S/C19H20N4O4S/c24-18(16-3-1-2-4-17(16)23(25)26)21-19(28)20-15-7-5-14(6-8-15)13-22-9-11-27-12-10-22/h1-8H,9-13H2,(H2,20,21,24,28)
  • InChiKey: WJYQVIVTYMSOHF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[[4-(morpholinomethyl)phenyl]carbamothioyl]-2-nitro-benzamide
  • N-[[[4-(morpholinomethyl)phenyl]amino]-thioxomethyl]-2-nitrobenzamide
  • N-[[4-(morpholinomethyl)phenyl]thiocarbamoyl]-2-nitro-benzamide
  • N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]-2-nitro-benzamide
  • STK243879
  • 1-(4-Morpholin-4-ylmethyl-phenyl)-3-(2-nitro-benzoyl)-thiourea
  • MLS000591771
  • SMR000218807

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references
Homo sapiens glutaminase Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Trichomonas vaginalis glutaminase, putative Get druggable targets OG5_129245 All targets in OG5_129245
Brugia malayi glutaminase DH11.1 Get druggable targets OG5_129245 All targets in OG5_129245
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) hypothetical 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 muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Mycobacterium ulcerans glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Schistosoma mansoni glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Loa Loa (eye worm) glutaminase 2 Get druggable targets OG5_129245 All targets in OG5_129245
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Plasmodium falciparum plasmepsin X 0.0134 0.0086 0.5
Onchocerca volvulus 0.114 0.1594 1
Loa Loa (eye worm) hypothetical protein 0.114 0.1594 0.1594
Schistosoma mansoni memapsin-2 (A01 family) 0.3334 0.4884 0.4884
Plasmodium vivax aspartyl protease, putative 0.0134 0.0086 0.5
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.114 0.1594 0.5
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0134 0.0086 0.0086
Echinococcus multilocularis neuroligin 0.114 0.1594 0.1594
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0134 0.0086 0.0086
Echinococcus multilocularis muscleblind protein 1 0.018 0.0156 0.0156
Loa Loa (eye worm) carboxylesterase 0.114 0.1594 0.1594
Loa Loa (eye worm) glutaminase 2 0.033 0.038 0.038
Onchocerca volvulus 0.114 0.1594 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0134 0.0086 0.0086
Loa Loa (eye worm) aspartic protease BmAsp-2 0.0134 0.0086 0.0086
Toxoplasma gondii aspartyl protease ASP3 0.0134 0.0086 0.5
Loa Loa (eye worm) hypothetical protein 0.114 0.1594 0.1594
Echinococcus multilocularis acetylcholinesterase 0.6747 1 1
Brugia malayi Pre-SET motif family protein 0.0251 0.0262 0.0262
Trichomonas vaginalis glutaminase, putative 0.033 0.038 0.195
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0134 0.0086 0.0086
Brugia malayi Carboxylesterase family protein 0.6747 1 1
Brugia malayi hypothetical protein 0.0134 0.0086 0.0086
Echinococcus multilocularis muscleblind protein 0.018 0.0156 0.0156
Toxoplasma gondii eukaryotic aspartyl protease superfamily protein 0.0134 0.0086 0.5
Plasmodium vivax aspartyl protease, putative 0.0134 0.0086 0.5
Loa Loa (eye worm) glutaminase 0.033 0.038 0.038
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0134 0.0086 0.0086
Brugia malayi Pepsin A precursor 0.0134 0.0086 0.0086
Echinococcus multilocularis para nitrobenzyl esterase 0.114 0.1594 0.1594
Loa Loa (eye worm) hypothetical protein 0.0134 0.0086 0.0086
Loa Loa (eye worm) hypothetical protein 0.114 0.1594 0.1594
Echinococcus granulosus cathepsin d lysosomal aspartyl protease 0.0134 0.0086 0.0086
Loa Loa (eye worm) aspartyl protease 6 0.0134 0.0086 0.0086
Loa Loa (eye worm) hypothetical protein 0.114 0.1594 0.1594
Plasmodium vivax plasmepsin IV, putative 0.0134 0.0086 0.5
Toxoplasma gondii aspartyl proteinase (eimepsin), putative 0.0134 0.0086 0.5
Schistosoma mansoni cathepsin D (A01 family) 0.0134 0.0086 0.0086
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.114 0.1594 0.5
Echinococcus granulosus family S9 non peptidase ue S09 family 0.114 0.1594 0.1594
Plasmodium falciparum plasmepsin VIII, putative 0.0134 0.0086 0.5
Onchocerca volvulus 0.0286 0.0314 0.1512
Brugia malayi aspartic protease BmAsp-1, identical 0.0134 0.0086 0.0086
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.114 0.1594 0.1594
Plasmodium falciparum plasmepsin VI 0.0134 0.0086 0.5
Loa Loa (eye worm) hypothetical protein 0.114 0.1594 0.1594
Brugia malayi glutaminase DH11.1 0.033 0.038 0.038
Loa Loa (eye worm) hypothetical protein 0.6747 1 1
Onchocerca volvulus 0.114 0.1594 1
Loa Loa (eye worm) hypothetical protein 0.0134 0.0086 0.0086
Echinococcus granulosus muscleblind protein 0.018 0.0156 0.0156
Plasmodium falciparum plasmepsin IX 0.0134 0.0086 0.5
Loa Loa (eye worm) carboxylesterase 0.114 0.1594 0.1594
Loa Loa (eye worm) hypothetical protein 0.018 0.0156 0.0156
Schistosoma mansoni acetylcholinesterase 0.114 0.1594 0.1594
Loa Loa (eye worm) acetylcholinesterase 1 0.6747 1 1
Schistosoma mansoni BC026374 protein (S09 family) 0.114 0.1594 0.1594
Echinococcus granulosus carboxylesterase 5A 0.6747 1 1
Loa Loa (eye worm) hypothetical protein 0.114 0.1594 0.1594
Brugia malayi hypothetical protein 0.114 0.1594 0.1594
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 0.0134 0.0086 0.0086
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0134 0.0086 0.0086
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.114 0.1594 1
Echinococcus granulosus BC026374 protein S09 family 0.114 0.1594 0.1594
Brugia malayi Carboxylesterase family protein 0.114 0.1594 0.1594
Echinococcus granulosus acetylcholinesterase 0.6747 1 1
Plasmodium falciparum plasmepsin II 0.0134 0.0086 0.5
Onchocerca volvulus 0.114 0.1594 1
Schistosoma mansoni gliotactin 0.114 0.1594 0.1594
Loa Loa (eye worm) carboxylesterase 0.6747 1 1
Plasmodium falciparum plasmepsin III 0.0134 0.0086 0.5
Brugia malayi hypothetical protein 0.0134 0.0086 0.0086
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.114 0.1594 0.1594
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.0262 0.0262
Loa Loa (eye worm) hypothetical protein 0.018 0.0156 0.0156
Plasmodium vivax aspartyl proteinase, putative 0.0134 0.0086 0.5
Brugia malayi Muscleblind-like protein 0.018 0.0156 0.0156
Mycobacterium ulcerans carboxylesterase, LipT 0.114 0.1594 1
Toxoplasma gondii aspartyl protease 0.0134 0.0086 0.5
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0134 0.0086 0.0086
Brugia malayi aspartic protease BmAsp-2, identical 0.0134 0.0086 0.0086
Schistosoma mansoni neuroligin 3 (S09 family) 0.114 0.1594 0.1594
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0134 0.0086 0.0086
Schistosoma mansoni glutaminase 0.033 0.038 0.038
Echinococcus multilocularis carboxylesterase 5A 0.6747 1 1
Brugia malayi Eukaryotic aspartyl protease family protein 0.0134 0.0086 0.0086
Echinococcus granulosus neuroligin 0.114 0.1594 0.1594
Brugia malayi Carboxylesterase family protein 0.114 0.1594 0.1594
Trichomonas vaginalis spcc417.12 protein, putative 0.114 0.1594 1
Schistosoma mansoni cathepsin D (A01 family) 0.0134 0.0086 0.0086
Echinococcus multilocularis BC026374 protein (S09 family) 0.114 0.1594 0.1594
Echinococcus granulosus para nitrobenzyl esterase 0.114 0.1594 0.1594
Plasmodium vivax aspartyl proteinase, putative 0.0134 0.0086 0.5
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0134 0.0086 0.0086
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.6747 1 1
Mycobacterium tuberculosis Carboxylesterase LipT 0.114 0.1594 0.5
Loa Loa (eye worm) hypothetical protein 0.0134 0.0086 0.0086
Loa Loa (eye worm) hypothetical protein 0.114 0.1594 0.1594
Echinococcus granulosus acetylcholinesterase 0.6747 1 1
Trichomonas vaginalis set domain proteins, putative 0.0286 0.0314 0.1512
Onchocerca volvulus 0.114 0.1594 1
Brugia malayi Carboxylesterase family protein 0.114 0.1594 0.1594
Loa Loa (eye worm) aspartic protease BmAsp-1 0.0134 0.0086 0.0086
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.114 0.1594 0.1594
Loa Loa (eye worm) hypothetical protein 0.6747 1 1
Echinococcus multilocularis acetylcholinesterase 0.6747 1 1
Toxoplasma gondii aspartyl protease ASP1 0.0134 0.0086 0.5
Plasmodium vivax plasmepsin V, putative 0.0134 0.0086 0.5
Plasmodium falciparum plasmepsin IV 0.0134 0.0086 0.5
Plasmodium vivax aspartyl protease, putative 0.0134 0.0086 0.5
Brugia malayi Carboxylesterase family protein 0.114 0.1594 0.1594
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.114 0.1594 0.1594
Plasmodium falciparum plasmepsin V 0.0134 0.0086 0.5
Plasmodium falciparum plasmepsin I 0.0134 0.0086 0.5
Plasmodium falciparum plasmepsin VII 0.0134 0.0086 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.1623 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 19.9526 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (binding) 19.9526 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) = 11220.1845 um PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (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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