Detailed information for compound 863713

Basic information

Technical information
  • TDR Targets ID: 863713
  • Name: N-[2-chloro-4-(2-dimethylaminoethylcarbamoyl) -5-methoxyphenyl]-2-methyl-5,6-dihydro-1,4-ox athiine-3-carboxamide
  • MW: 413.919 | Formula: C18H24ClN3O4S
  • H donors: 2 H acceptors: 2 LogP: 2.09 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(NC(=O)C2=C(C)OCCS2)c(cc1C(=O)NCCN(C)C)Cl
  • InChi: 1S/C18H24ClN3O4S/c1-11-16(27-8-7-26-11)18(24)21-14-10-15(25-4)12(9-13(14)19)17(23)20-5-6-22(2)3/h9-10H,5-8H2,1-4H3,(H,20,23)(H,21,24)
  • InChiKey: LZIZMCUGBWUQKL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[2-chloro-4-(2-dimethylaminoethylcarbamoyl)-5-methoxy-phenyl]-2-methyl-5,6-dihydro-1,4-oxathiine-3-carboxamide
  • N-[2-chloro-4-[(2-dimethylaminoethylamino)-oxomethyl]-5-methoxyphenyl]-2-methyl-5,6-dihydro-1,4-oxathiine-3-carboxamide

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0156 0.01 0.4835
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0269 0.0651 0.0557
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0269 0.0651 0.0557
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0269 0.0651 0.0557
Echinococcus multilocularis glutamate receptor subunit protein glur 0.0178 0.0207 0.0108
Loa Loa (eye worm) glutamate receptor 2 0.0178 0.0207 1
Mycobacterium tuberculosis Probable glutamine-binding lipoprotein GlnH (GLNBP) 0.0455 0.1561 0.5
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0269 0.0651 0.0557
Schistosoma mansoni glutamate receptor AMPA 0.0178 0.0207 0.0046
Brugia malayi Glutamate receptor 1 precursor 0.0178 0.0207 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0269 0.0651 0.0557
Schistosoma mansoni glutamate receptor AMPA 0.0178 0.0207 0.0046
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0145 0.005 0.5
Echinococcus multilocularis glutamate receptor 2 0.0178 0.0207 0.0108
Echinococcus multilocularis glutamate receptor NMDA 0.1552 0.6914 0.6883
Schistosoma mansoni glutamate receptor kainate 0.0178 0.0207 0.0046
Echinococcus multilocularis glutamate receptor 2 0.0269 0.0651 0.0557
Schistosoma mansoni glutamate receptor kainate 0.0178 0.0207 0.0046
Echinococcus multilocularis Ribosomal protein S1, RNA binding domain 0.0178 0.0207 0.0108
Schistosoma mansoni glutamate receptor kainate 0.0178 0.0207 0.0046
Echinococcus multilocularis NMDA receptor 0.0178 0.0207 0.0108
Treponema pallidum amino acid ABC transporter, periplasmic binding protein 0.0455 0.1561 0.5
Echinococcus multilocularis glutamate receptor ionotropic kainate 0.0178 0.0207 0.0108
Mycobacterium ulcerans glutamine-binding lipoprotein GlnH 0.0455 0.1561 0.5
Echinococcus multilocularis nmda type glutamate receptor 0.2185 1 1
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0178 0.0207 0.0108
Schistosoma mansoni glutamate receptor NMDA 0.1821 0.8224 1
Echinococcus granulosus glutamate receptor 2 0.0269 0.0651 0.0557
Echinococcus granulosus glutamate receptor subunit protein glur 0.0178 0.0207 0.0108
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0633 0.2427 0.235
Schistosoma mansoni ATP-binding cassette transporter 0.0178 0.0207 0.0046
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0269 0.0651 0.0557
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0145 0.005 0.5
Brugia malayi Glutamate receptor 2 precursor 0.0178 0.0207 1
Schistosoma mansoni glutamate receptor NMDA 0.0178 0.0207 0.0046
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0269 0.0651 0.0557
Chlamydia trachomatis arginine ABC transporter substrate-binding protein ArtJ 0.0455 0.1561 0.5
Echinococcus granulosus glutamate receptor ionotropic kainate 0.0178 0.0207 0.0108
Echinococcus granulosus Ribosomal protein S1 RNA binding domain 0.0178 0.0207 0.0108
Schistosoma mansoni hypothetical protein 0.0178 0.0207 0.0046
Loa Loa (eye worm) glutamate receptor 1 0.0178 0.0207 1
Echinococcus granulosus glutamate NMDA receptor subunit 0.0178 0.0207 0.0108
Chlamydia trachomatis glutamine binding protein 0.0455 0.1561 0.5
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0269 0.0651 0.0557
Treponema pallidum amino acid ABC transporter, periplasmic binding protein (hisJ) 0.0455 0.1561 0.5
Echinococcus multilocularis nmda type glutamate receptor 0.1643 0.7358 0.7332
Echinococcus granulosus nmda type glutamate receptor 0.1643 0.7358 0.7332
Echinococcus granulosus glutamate receptor NMDA 0.1552 0.6914 0.6883
Echinococcus granulosus glutamate receptor ionotropic kainate 3 0.0178 0.0207 0.0108

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.6511 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) 29.0929 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
Potency (functional) 79.4328 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 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
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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