Detailed information for compound 1387249

Basic information

Technical information
  • TDR Targets ID: 1387249
  • Name: ethyl 6-[2-[(4-chlorophenyl)amino]-2-oxoethyl ]-5-oxothiomorpholine-3-carboxylate
  • MW: 356.824 | Formula: C15H17ClN2O4S
  • H donors: 2 H acceptors: 3 LogP: 1.79 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)C1CSC(C(=O)N1)CC(=O)Nc1ccc(cc1)Cl
  • InChi: 1S/C15H17ClN2O4S/c1-2-22-15(21)11-8-23-12(14(20)18-11)7-13(19)17-10-5-3-9(16)4-6-10/h3-6,11-12H,2,7-8H2,1H3,(H,17,19)(H,18,20)
  • InChiKey: SCFQJARPMPILHV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • ethyl 6-[2-[(4-chlorophenyl)amino]-2-oxo-ethyl]-5-oxo-thiomorpholine-3-carboxylate
  • 6-[2-[(4-chlorophenyl)amino]-2-oxoethyl]-5-oxo-3-thiomorpholinecarboxylic acid ethyl ester
  • 6-[2-[(4-chlorophenyl)amino]-2-keto-ethyl]-5-keto-thiomorpholine-3-carboxylic acid ethyl ester
  • A2029/0085189
  • 6-[(4-Chloro-phenylcarbamoyl)-methyl]-5-oxo-thiomorpholine-3-carboxylic acid ethyl ester
  • MLS000090097
  • SMR000024715
  • ethyl 6-{2-[(4-chlorophenyl)amino]-2-oxoethyl}-5-oxothiomorpholine-3-carboxylate

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens tumor protein p53 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Echinococcus granulosus tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
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
Giardia lamblia Kinase, TTK 0.0367 0.8976 0.5
Onchocerca volvulus Deterin homolog 0.0062 0.13 0.0065
Leishmania major cytochrome p450-like protein 0.0014 0.0101 0.5
Onchocerca volvulus Dual specificity protein kinase TTK homolog 0.0367 0.8976 1
Schistosoma mansoni inhibitor of apoptosis (iap) domain family member 0.0062 0.13 0.0065
Trypanosoma cruzi cytochrome P450, putative 0.0014 0.0101 0.5
Echinococcus multilocularis dual specificity serine:threonine tyrosine 0.0367 0.8976 0.8823
Trichomonas vaginalis CAMK family protein kinase 0.0367 0.8976 0.5
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0014 0.0101 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0014 0.0101 0.0113
Loa Loa (eye worm) hypothetical protein 0.0062 0.13 0.1448
Schistosoma mansoni dual specificity serine/threonine tyrosine kinase 0.0367 0.8976 1
Brugia malayi Inhibitor of Apoptosis domain containing protein 0.0062 0.13 0.135
Onchocerca volvulus 0.0062 0.13 0.0065
Loa Loa (eye worm) cytochrome P450 family protein 0.0014 0.0101 0.0113
Brugia malayi Inhibitor of Apoptosis domain containing protein 0.0062 0.13 0.135
Trichomonas vaginalis CAMK family protein kinase 0.0367 0.8976 0.5
Schistosoma mansoni inhibitor of apoptosis protein 0.0062 0.13 0.0065
Loa Loa (eye worm) CYP4Cod1 0.0014 0.0101 0.0113
Brugia malayi Protein kinase domain containing protein 0.0367 0.8976 1
Schistosoma mansoni hypothetical protein 0.0062 0.13 0.0065
Trypanosoma cruzi cytochrome P450, putative 0.0014 0.0101 0.5
Echinococcus multilocularis tumor protein p63 0.0408 1 1
Loa Loa (eye worm) hypothetical protein 0.006 0.1249 0.1392
Loa Loa (eye worm) hypothetical protein 0.0062 0.13 0.1448
Trypanosoma brucei cytochrome P450, putative 0.0014 0.0101 0.5
Echinococcus granulosus dual specificity serine:threonine tyrosine 0.0367 0.8976 0.8823
Loa Loa (eye worm) TTK protein kinase 0.0367 0.8976 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.5481 uM PUBCHEM_BIOASSAY: qHTS assay for re-activators of p53 using a Luc reporter. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504709] ChEMBL. No reference
Potency (functional) 14.7157 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) = 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

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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