Detailed information for compound 1872409

Basic information

Technical information
  • TDR Targets ID: 1872409
  • Name: 1-(2-methoxyethyl)-3-[1-(4-methyl-3-nitrophen yl)ethylideneamino]thiourea
  • MW: 310.372 | Formula: C13H18N4O3S
  • H donors: 2 H acceptors: 2 LogP: 1.87 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COCCNC(=S)N/N=C(/c1ccc(c(c1)[N+](=O)[O-])C)\C
  • InChi: 1S/C13H18N4O3S/c1-9-4-5-11(8-12(9)17(18)19)10(2)15-16-13(21)14-6-7-20-3/h4-5,8H,6-7H2,1-3H3,(H2,14,16,21)/b15-10+
  • InChiKey: ZRUURGPWZJQDJB-XNTDXEJSSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-(2-methoxyethyl)-3-[1-(4-methyl-3-nitro-phenyl)ethylideneamino]thiourea
  • MLS000394893
  • SMR000262115
  • T0514-8375

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Homo sapiens glucosidase, alpha Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans closely related to C. albicans GCA1 cell wall mannoprotein glycosyl hydrolase Get druggable targets OG5_127055 All targets in OG5_127055
Brugia malayi Glycosyl hydrolases family 31 protein Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans hypothetical protein Get druggable targets OG5_127055 All targets in OG5_127055
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
Echinococcus multilocularis lysosomal alpha glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Candida albicans closely related to C. albicans GCA1 cell wall mannoprotein glycosyl hydrolase Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma mansoni alpha-glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
Candida albicans hypothetical protein Get druggable targets OG5_127055 All targets in OG5_127055
Loa Loa (eye worm) TAR-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 TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Onchocerca volvulus Get druggable targets OG5_127055 All targets in OG5_127055
Loa Loa (eye worm) RNA 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
Brugia malayi Muscleblind-like 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) glycosyl hydrolase family 31 protein Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma japonicum TAR DNA-binding protein 43, putative 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 mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum Lysosomal alpha-glucosidase precursor, putative Get druggable targets OG5_127055 All targets in OG5_127055
Echinococcus multilocularis lysosomal alpha glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Candida albicans cell wall mannoprotein glycosyl hydrolase whose expression increases in presence of galatose Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma japonicum ko:K01187 alpha-glucosidase [EC3.2.1.20], putative Get druggable targets OG5_127055 All targets in OG5_127055
Echinococcus granulosus lysosomal alpha glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Candida albicans cell wall mannoprotein glycosyl hydrolase whose expression increases in presence of galatose Get druggable targets OG5_127055 All targets in OG5_127055
Echinococcus multilocularis 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
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Candida albicans hypothetical protein Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma mansoni alpha-glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
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
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1005 0.2613
Trypanosoma cruzi UDP-galactopyranose mutase 0.0056 0.0671 1
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0044 0.0457 1
Echinococcus multilocularis muscleblind protein 0.018 0.2739 0.8932
Echinococcus granulosus lysine specific histone demethylase 1A 0.0112 0.1595 0.4452
Echinococcus granulosus muscleblind protein 0.018 0.2739 0.8932
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.1005 0.1166
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0.0457 1
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0044 0.0457 1
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0056 0.0671 1
Trypanosoma cruzi hypothetical protein, conserved 0.0044 0.0457 0.6815
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0.0457 1
Brugia malayi amine oxidase, flavin-containing family protein 0.0062 0.0769 0.0919
Loa Loa (eye worm) TAR-binding protein 0.0076 0.1005 0.1166
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0.0457 1
Plasmodium vivax hypothetical protein, conserved 0.0056 0.0671 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0044 0.0457 0.6815
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1005 0.2613
Onchocerca volvulus 0.0118 0.1693 0.1963
Loa Loa (eye worm) hypothetical protein 0.0062 0.0769 0.0892
Loa Loa (eye worm) hypothetical protein 0.0112 0.1595 0.185
Loa Loa (eye worm) hypothetical protein 0.0118 0.1693 0.1963
Trichomonas vaginalis sucrase-isomaltase, putative 0.0044 0.0457 1
Brugia malayi hypothetical protein 0.0056 0.0671 0.0802
Brugia malayi TAR-binding protein 0.0076 0.1005 0.1201
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0615 1 1
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0197 0.3012 0.3494
Loa Loa (eye worm) hypothetical protein 0.0056 0.0671 0.0778
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0.0457 1
Onchocerca volvulus 0.0114 0.1628 0.1888
Schistosoma mansoni alpha-glucosidase 0.0169 0.2555 1
Loa Loa (eye worm) hypothetical protein 0.0056 0.0671 0.0778
Toxoplasma gondii histone lysine-specific demethylase 0.0056 0.0671 1
Plasmodium vivax hypothetical protein, conserved 0.0056 0.0671 0.5
Leishmania major UDP-galactopyranose mutase 0.0056 0.0671 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1005 0.2613
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0056 0.0671 0.5
Echinococcus granulosus lysine specific histone demethylase 1A 0.0056 0.0671 0.0836
Loa Loa (eye worm) hypothetical protein 0.018 0.2739 0.3177
Loa Loa (eye worm) hypothetical protein 0.0518 0.8369 0.9707
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0056 0.0671 0.5
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0044 0.0457 0.053
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0056 0.0671 0.5
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0044 0.0457 1
Loa Loa (eye worm) RNA binding protein 0.0076 0.1005 0.1166
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0056 0.0671 0.1019
Schistosoma mansoni amine oxidase 0.0056 0.0671 0.1019
Echinococcus multilocularis muscleblind protein 1 0.018 0.2739 0.8932
Echinococcus granulosus lysosomal alpha glucosidase 0.0197 0.3012 1
Loa Loa (eye worm) hypothetical protein 0.0112 0.1595 0.185
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0.0457 1
Schistosoma mansoni alpha-glucosidase 0.0169 0.2555 1
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0112 0.1595 0.5422
Brugia malayi Glycosyl hydrolases family 31 protein 0.0197 0.3012 0.36
Chlamydia trachomatis protoporphyrinogen oxidase 0.0056 0.0671 0.5
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0044 0.0457 1
Brugia malayi SWIRM domain containing protein 0.0118 0.1693 0.2023
Trichomonas vaginalis maltase-glucoamylase, putative 0.0044 0.0457 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1005 0.2613
Echinococcus multilocularis tar DNA binding protein 0.0076 0.1005 0.2145
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0112 0.1595 0.4452
Loa Loa (eye worm) hypothetical protein 0.0533 0.8621 1
Echinococcus multilocularis 0.0056 0.0671 0.0836
Brugia malayi Glycosyl hydrolases family 31 protein 0.0044 0.0457 0.0546
Trypanosoma cruzi UDP-galactopyranose mutase 0.0056 0.0671 1
Leishmania major alpha glucosidase II subunit, putative 0.0044 0.0457 0.6815
Echinococcus granulosus tar DNA binding protein 0.0076 0.1005 0.2145
Schistosoma mansoni amine oxidase 0.0056 0.0671 0.1019
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.1005 0.1201
Echinococcus multilocularis protoporphyrinogen oxidase 0.0056 0.0671 0.0836
Brugia malayi RNA binding protein 0.0076 0.1005 0.1201
Brugia malayi Myb-like DNA-binding domain containing protein 0.0518 0.8369 1
Loa Loa (eye worm) hypothetical protein 0.018 0.2739 0.3177
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1005 0.2613
Echinococcus multilocularis lysosomal alpha glucosidase 0.0197 0.3012 1
Brugia malayi Muscleblind-like protein 0.018 0.2739 0.3273
Plasmodium falciparum protoporphyrinogen oxidase 0.0056 0.0671 0.5
Trypanosoma brucei glucosidase, putative 0.0044 0.0457 1
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.0559 0.9058 1
Echinococcus multilocularis lysosomal alpha glucosidase 0.0197 0.3012 1
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0056 0.0671 0.5
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0056 0.0671 0.5
Onchocerca volvulus CoRest homolog 0.0533 0.8621 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 3.5481 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 3.9811 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 7.0254 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ] ChEMBL. No reference
Potency (functional) 7.0795 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) 12.5893 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.7157 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 22.3872 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 63.0957 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] 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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