Detailed information for compound 1273821

Basic information

Technical information
  • TDR Targets ID: 1273821
  • Name: ethyl 2-[4-(3-morpholin-4-ylpropylcarbamoyl)- 2-nitrophenyl]sulfanylacetate
  • MW: 411.473 | Formula: C18H25N3O6S
  • H donors: 1 H acceptors: 4 LogP: 1.85 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)CSc1ccc(cc1[N+](=O)[O-])C(=O)NCCCN1CCOCC1
  • InChi: 1S/C18H25N3O6S/c1-2-27-17(22)13-28-16-5-4-14(12-15(16)21(24)25)18(23)19-6-3-7-20-8-10-26-11-9-20/h4-5,12H,2-3,6-11,13H2,1H3,(H,19,23)
  • InChiKey: HBOIYSAQBNDWOD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • ethyl 2-[4-(3-morpholinopropylcarbamoyl)-2-nitro-phenyl]sulfanylacetate
  • 2-[[4-[(3-morpholinopropylamino)-oxomethyl]-2-nitrophenyl]thio]acetic acid ethyl ester
  • 2-[[4-(3-morpholinopropylcarbamoyl)-2-nitro-phenyl]thio]acetic acid ethyl ester
  • ethyl 2-[4-(3-morpholin-4-ylpropylcarbamoyl)-2-nitro-phenyl]sulfanylethanoate

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens polymerase (DNA directed) iota Starlite/ChEMBL No references
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references
Homo sapiens muscleblind-like splicing regulator 1 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 Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus granulosus muscleblind 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
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
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) protein-S isoprenylcysteine O-methyltransferase 0.0245 1 1
Trypanosoma cruzi prenyl protein specific carboxyl methyltransferase, putative 0.0245 1 1
Echinococcus granulosus muscleblind protein 0.018 0.7076 0.7076
Trypanosoma cruzi prenyl protein specific carboxyl methyltransferase, putative 0.0245 1 1
Toxoplasma gondii isoprenylcysteine carboxyl methyltransferase (icmt) family protein 0.0245 1 0.5
Mycobacterium tuberculosis Conserved hypothetical membrane protein 0.0107 0.3774 1
Giardia lamblia Isoprenylcysteine carboxyl methyltransferase 0.0245 1 1
Plasmodium vivax protein-S-isoprenylcysteine O-methyltransferase, putative 0.0245 1 0.5
Leishmania major prenyl protein specific carboxyl methyltransferase, putative 0.0245 1 1
Loa Loa (eye worm) hypothetical protein 0.018 0.7076 0.7076
Mycobacterium ulcerans hypothetical protein 0.0107 0.3774 1
Brugia malayi Muscleblind-like protein 0.018 0.7076 0.7076
Schistosoma mansoni protein-s-isoprenylcysteine o-methyltransferase 0.0245 1 1
Echinococcus multilocularis muscleblind protein 1 0.018 0.7076 0.7076
Echinococcus multilocularis 0.0245 1 1
Plasmodium falciparum protein-S-isoprenylcysteine O-methyltransferase, putative 0.0245 1 0.5
Trypanosoma brucei prenyl protein specific carboxyl methyltransferase 0.0245 1 1
Echinococcus multilocularis muscleblind protein 0.018 0.7076 0.7076
Trichomonas vaginalis protein-S isoprenylcysteine O-methyltransferase, putative 0.0245 1 1
Loa Loa (eye worm) hypothetical protein 0.018 0.7076 0.7076
Echinococcus granulosus protein S isoprenylcysteine O methyltransferase 0.0245 1 1
Trichomonas vaginalis protein-S isoprenylcysteine O-methyltransferase, putative 0.0245 1 1
Entamoeba histolytica prenyl cysteine carboxyl methyltransferase, putative 0.0245 1 1
Entamoeba histolytica prenyl cysteine carboxyl methyltransferase, putative 0.0245 1 1
Trichomonas vaginalis protein-S isoprenylcysteine O-methyltransferase, putative 0.0245 1 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) > 195 um PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)] ChEMBL. No reference
Potency (functional) 2.0787 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) 2.5119 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.1254 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 18.3117 uM PUBCHEM_BIOASSAY: qHTS of small molecules that selectively kill Giardia lamblia: Hit Validation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540272] 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) 70.7946 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

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Giardia lamblia
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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.