Detailed information for compound 1793824

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 406.324 | Formula: C17H21Cl2NO4S
  • H donors: 3 H acceptors: 4 LogP: 1.86 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(c(c1)S[C@H]1CC[C@@H]2[C@H](C1)C[C@H](NC2)C(=O)O)C(=O)O.Cl
  • InChi: 1S/C17H20ClNO4S.ClH/c18-11-2-4-13(16(20)21)15(7-11)24-12-3-1-9-8-19-14(17(22)23)6-10(9)5-12;/h2,4,7,9-10,12,14,19H,1,3,5-6,8H2,(H,20,21)(H,22,23);1H/t9-,10+,12-,14-;/m0./s1
  • InChiKey: XLLOMMKFJCXDEC-CDROLBIXSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glutamate receptor, ionotropic, kainate 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 Get druggable targets OG5_127034 All targets in OG5_127034
Schistosoma mansoni glutamate receptor kainate Get druggable targets OG5_127034 All targets in OG5_127034
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 Get druggable targets OG5_127034 All targets in OG5_127034
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 Get druggable targets OG5_127034 All targets in OG5_127034
Echinococcus multilocularis glutamate receptor ionotropic kainate Get druggable targets OG5_127034 All targets in OG5_127034
Schistosoma japonicum Glutamate receptor delta-2 subunit precursor, putative Get druggable targets OG5_127034 All targets in OG5_127034
Schistosoma japonicum expressed protein Get druggable targets OG5_127034 All targets in OG5_127034
Schistosoma japonicum Glutamate receptor, ionotropic kainate 3 precursor, putative Get druggable targets OG5_127034 All targets in OG5_127034
Schistosoma japonicum Glutamate receptor, ionotropic kainate 1 precursor, putative Get druggable targets OG5_127034 All targets in OG5_127034
Echinococcus granulosus glutamate receptor ionotropic kainate 3 Get druggable targets OG5_127034 All targets in OG5_127034
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 Get druggable targets OG5_127034 All targets in OG5_127034
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 Get druggable targets OG5_127034 All targets in OG5_127034
Echinococcus granulosus glutamate receptor ionotropic kainate Get druggable targets OG5_127034 All targets in OG5_127034
Schistosoma mansoni glutamate receptor kainate Get druggable targets OG5_127034 All targets in OG5_127034
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 Get druggable targets OG5_127034 All targets in OG5_127034
Schistosoma japonicum expressed protein Get druggable targets OG5_127034 All targets in OG5_127034
Echinococcus multilocularis NMDA receptor Get druggable targets OG5_127034 All targets in OG5_127034
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 Get druggable targets OG5_127034 All targets in OG5_127034
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
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0029 0.0112 0.0112
Mycobacterium tuberculosis Probable oxidoreductase 0.0029 0.0112 0.0112
Echinococcus granulosus glutamate receptor 2 0.0036 0.0328 0.231
Trypanosoma brucei oxidoreductase-like protein 0.0029 0.0112 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0073 0.1419 1
Schistosoma mansoni glutamate receptor kainate 0.0068 0.1251 1
Schistosoma mansoni glutamate receptor NMDA 0.003 0.016 0.1274
Plasmodium falciparum enoyl-acyl carrier reductase 0.0367 1 1
Schistosoma mansoni glutamate receptor AMPA 0.003 0.016 0.1274
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0049 0.0693 0.4883
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0073 0.1419 1
Plasmodium vivax enoyl-acyl carrier protein reductase 0.0367 1 1
Schistosoma mansoni glutamate receptor kainate 0.003 0.016 0.1274
Brugia malayi Glutamate receptor 2 precursor 0.003 0.016 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0073 0.1419 1
Leishmania major pteridine reductase 1 0.0029 0.0112 1
Schistosoma mansoni glutamate receptor AMPA 0.003 0.016 0.1274
Echinococcus multilocularis NMDA receptor 0.0049 0.0693 0.4883
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) 0.0367 1 1
Mycobacterium ulcerans 3-alpha-hydroxysteroid dehydrogenase 0.0029 0.0112 0.0112
Echinococcus multilocularis glutamate receptor 2 0.003 0.016 0.1126
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0036 0.0328 0.231
Echinococcus multilocularis glutamate receptor ionotropic kainate 0.0049 0.0693 0.4883
Schistosoma mansoni glutamate receptor NMDA 0.0036 0.0328 0.2618
Echinococcus multilocularis 3 oxoacyl acyl carrier protein reductase 0.0025 0 0.0003
Toxoplasma gondii 2,4-dienoyl CoA reductase 2, peroxisomal family protein 0.0029 0.0112 0.0112
Echinococcus granulosus glutamate NMDA receptor subunit 0.003 0.016 0.1126
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) 0.0367 1 1
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0029 0.0112 0.0112
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.003 0.016 0.1126
Schistosoma mansoni glutamate receptor kainate 0.0068 0.1251 1
Entamoeba histolytica 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0025 0 0.5
Echinococcus granulosus glutamate receptor ionotropic kainate 0.0049 0.0693 0.4883
Brugia malayi Glutamate receptor 1 precursor 0.003 0.016 1
Echinococcus multilocularis glutamate receptor 2 0.0036 0.0328 0.231
Trypanosoma cruzi oxidoreductase-like protein, putative 0.0029 0.0112 1
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0036 0.0328 0.231
Trichomonas vaginalis hypothetical protein 0.0367 1 0.5
Echinococcus granulosus glutamate receptor ionotropic kainate 3 0.0049 0.0693 0.4883
Loa Loa (eye worm) glutamate receptor 1 0.003 0.016 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0073 0.1419 1
Leishmania major oxidoreductase-like protein 0.0029 0.0112 1
Loa Loa (eye worm) glutamate receptor 2 0.003 0.016 1
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase 0.0367 1 1
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0073 0.1419 1
Onchocerca volvulus 0.0029 0.0112 1
Toxoplasma gondii enoyl-acyl carrier reductase ENR 0.0367 1 1
Mycobacterium ulcerans short chain dehydrogenase 0.0029 0.0112 0.0112
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase 0.0367 1 1
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0073 0.1419 1
Echinococcus granulosus 3 oxoacyl acyl carrier protein reductase 0.0025 0 0.0003
Schistosoma mansoni ATP-binding cassette transporter 0.003 0.016 0.1274

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 1.3 uM Binding affinity to GluK1 receptor (unknown origin) ChEMBL. 24119554
Ki (binding) = 22 uM Binding affinity to GluA2 receptor (unknown origin) ChEMBL. 24119554

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

1 literature reference was collected for this gene.

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