Detailed information for compound 994738

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 613.424 | Formula: C25H23Cl2F5N2O4S
  • H donors: 2 H acceptors: 3 LogP: 5.49 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: O[C@@H](CN(Cc1c(F)c(F)c(c(c1F)F)F)CCc1ccc(c(c1)Cl)Cl)COc1ccc(cc1)NS(=O)(=O)C
  • InChi: 1S/C25H23Cl2F5N2O4S/c1-39(36,37)33-15-3-5-17(6-4-15)38-13-16(35)11-34(9-8-14-2-7-19(26)20(27)10-14)12-18-21(28)23(30)25(32)24(31)22(18)29/h2-7,10,16,33,35H,8-9,11-13H2,1H3/t16-/m0/s1
  • InChiKey: DUYHOUPHQKVIPQ-INIZCTEOSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Glutamate (NMDA) receptor subunit zeta 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus nmda type glutamate receptor Get druggable targets OG5_133478 All targets in OG5_133478
Echinococcus granulosus nmda type glutamate receptor Get druggable targets OG5_133478 All targets in OG5_133478
Echinococcus granulosus glutamate receptor NMDA Get druggable targets OG5_133478 All targets in OG5_133478
Echinococcus multilocularis nmda type glutamate receptor Get druggable targets OG5_133478 All targets in OG5_133478
Schistosoma mansoni glutamate receptor NMDA Get druggable targets OG5_133478 All targets in OG5_133478
Echinococcus multilocularis glutamate receptor NMDA Get druggable targets OG5_133478 All targets in OG5_133478
Schistosoma japonicum Glutamate [NMDA] receptor subunit zeta-1 precursor, putative Get druggable targets OG5_133478 All targets in OG5_133478
Schistosoma japonicum expressed protein Get druggable targets OG5_133478 All targets in OG5_133478
Schistosoma japonicum Glutamate [NMDA] receptor subunit zeta-1 precursor, putative Get druggable targets OG5_133478 All targets in OG5_133478
Echinococcus multilocularis nmda type glutamate receptor Get druggable targets OG5_133478 All targets in OG5_133478
Schistosoma japonicum Glutamate [NMDA] receptor subunit zeta-1 precursor, putative Get druggable targets OG5_133478 All targets in OG5_133478

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis glutamate (NMDA) receptor subunit Glutamate (NMDA) receptor subunit zeta 1   938 aa 822 aa 23.2 %
Drosophila melanogaster NMDA receptor 2 Glutamate (NMDA) receptor subunit zeta 1   938 aa 878 aa 27.4 %
Drosophila melanogaster Glutamate receptor IA Glutamate (NMDA) receptor subunit zeta 1   938 aa 979 aa 23.7 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis protein jagged 2 0.0042 0.0091 0.0091
Brugia malayi Calcium binding EGF domain containing protein 0.0042 0.0091 0.032
Loa Loa (eye worm) hypothetical protein 0.0042 0.0091 0.032
Brugia malayi EGF-like domain containing protein 0.0042 0.0091 0.032
Mycobacterium tuberculosis Probable dehydrogenase 0.0124 0.1186 0.2326
Onchocerca volvulus 0.0197 0.2156 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.0091 0.032
Schistosoma mansoni laminin gamma-3 chain 0.0042 0.0091 0.0217
Brugia malayi Thioredoxin reductase 0.025 0.285 1
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0086 0.0683 0.5
Toxoplasma gondii rhoptry neck protein RON1 0.0197 0.2156 0.7565
Brugia malayi Muscle positioning protein 4 0.0042 0.0091 0.032
Echinococcus multilocularis neurogenic locus protein delta 0.0042 0.0091 0.0091
Trypanosoma cruzi trypanothione reductase, putative 0.0086 0.0683 0.2395
Echinococcus granulosus C type lectin domian containing protein 0.0197 0.2156 0.7565
Loa Loa (eye worm) hypothetical protein 0.0042 0.0091 0.032
Schistosoma mansoni hypothetical protein 0.0042 0.0091 0.0217
Echinococcus granulosus neurogenic locus notch protein 0.0042 0.0091 0.032
Schistosoma mansoni hypothetical protein 0.0166 0.174 0.4146
Brugia malayi EGF-like domain containing protein 0.0042 0.0091 0.032
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0188 0.2031 1
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0086 0.0683 0.2395
Treponema pallidum NADH oxidase 0.0086 0.0683 0.5
Onchocerca volvulus 0.0197 0.2156 1
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0188 0.2031 0.6221
Mycobacterium tuberculosis Probable reductase 0.0124 0.1186 0.2326
Onchocerca volvulus 0.0092 0.075 0.319
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0086 0.0683 0.2395
Loa Loa (eye worm) hypothetical protein 0.0042 0.0091 0.032
Loa Loa (eye worm) hypothetical protein 0.0042 0.0091 0.032
Echinococcus granulosus geminin 0.0166 0.174 0.6107
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0188 0.2031 0.6221
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.0086 0.0683 0.2395
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0086 0.0683 0.2395
Schistosoma mansoni glutamate receptor NMDA 0.0109 0.0979 0.2333
Echinococcus multilocularis nmda type glutamate receptor 0.0127 0.1224 0.1224
Echinococcus multilocularis thioredoxin glutathione reductase 0.025 0.285 0.285
Echinococcus granulosus nmda type glutamate receptor 0.01 0.086 0.3018
Loa Loa (eye worm) hypothetical protein 0.0042 0.0091 0.032
Loa Loa (eye worm) hypothetical protein 0.0042 0.0091 0.032
Echinococcus granulosus neurogenic locus protein delta 0.0042 0.0091 0.032
Brugia malayi EGF-like domain containing protein 0.0042 0.0091 0.032
Onchocerca volvulus 0.0197 0.2156 1
Echinococcus granulosus nmda type glutamate receptor 0.0127 0.1224 0.4294
Loa Loa (eye worm) hypothetical protein 0.0197 0.2156 0.7565
Schistosoma mansoni hypothetical protein 0.0042 0.0091 0.0217
Leishmania major acetoin dehydrogenase e3 component-like protein 0.0086 0.0683 0.2395
Onchocerca volvulus 0.0197 0.2156 1
Schistosoma mansoni hypothetical protein 0.0042 0.0091 0.0217
Schistosoma mansoni hypothetical protein 0.0042 0.0091 0.0217
Brugia malayi Calcium binding EGF domain containing protein 0.0042 0.0091 0.032
Onchocerca volvulus 0.0197 0.2156 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.025 0.285 1
Leishmania major trypanothione reductase 0.025 0.285 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0124 0.1186 0.2326
Toxoplasma gondii rhoptry neck protein RON9 0.0197 0.2156 0.7565
Echinococcus multilocularis neurogenic locus notch protein 0.0042 0.0091 0.0091
Loa Loa (eye worm) hypothetical protein 0.0197 0.2156 0.7565
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0086 0.0683 0.2395
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0086 0.0683 0.1626
Trichomonas vaginalis mercuric reductase, putative 0.0086 0.0683 1
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0086 0.0683 0.2395
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.0064 0.0378 0.1325
Schistosoma mansoni slit 0.0042 0.0091 0.0217
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0086 0.0683 0.5
Brugia malayi Cadherin domain containing protein 0.0042 0.0091 0.032
Brugia malayi hypothetical protein 0.0197 0.2156 0.7565
Brugia malayi Cadherin domain containing protein 0.0042 0.0091 0.032
Toxoplasma gondii NADPH-glutathione reductase 0.0086 0.0683 0.2395
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0086 0.0683 0.2395
Schistosoma mansoni cell polarity protein 0.0042 0.0091 0.0217
Schistosoma mansoni hypothetical protein 0.0042 0.0091 0.0217
Loa Loa (eye worm) hypothetical protein 0.0042 0.0091 0.032
Brugia malayi EGF-like domain containing protein 0.0042 0.0091 0.032
Echinococcus granulosus neurogenic locus notch protein 0.0042 0.0091 0.032
Loa Loa (eye worm) hypothetical protein 0.0042 0.0091 0.032
Loa Loa (eye worm) hypothetical protein 0.0042 0.0091 0.032
Echinococcus multilocularis protein jagged 1 0.0042 0.0091 0.0091
Brugia malayi EGF-like domain containing protein 0.0042 0.0091 0.032
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0086 0.0683 0.5
Loa Loa (eye worm) hypothetical protein 0.0197 0.2156 0.7565
Echinococcus multilocularis neurogenic locus notch protein 0.0042 0.0091 0.0091
Echinococcus multilocularis nmda type glutamate receptor 0.01 0.086 0.086
Plasmodium vivax glutathione reductase, putative 0.025 0.285 1
Brugia malayi hypothetical protein 0.0197 0.2156 0.7565
Giardia lamblia NADH oxidase lateral transfer candidate 0.0086 0.0683 1
Brugia malayi Transmembrane cell adhesion receptor mua-3 precursor, putative 0.0042 0.0091 0.032
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0124 0.1186 0.2326
Loa Loa (eye worm) Notch2 0.0042 0.0091 0.032
Brugia malayi notch-like transmembrane receptor 0.0042 0.0091 0.032
Brugia malayi hypothetical protein 0.0197 0.2156 0.7565
Echinococcus multilocularis lysosomal alpha glucosidase 0.0158 0.1636 0.1636
Brugia malayi EGF-like domain containing protein 0.0042 0.0091 0.032
Brugia malayi glutathione reductase 0.025 0.285 1
Loa Loa (eye worm) pregnancy-associated plasma protein-E 0.0197 0.2156 0.7565
Loa Loa (eye worm) hypothetical protein 0.0042 0.0091 0.032
Loa Loa (eye worm) glutathione reductase 0.025 0.285 1
Schistosoma mansoni c4b-binding protein beta chain 0.0197 0.2156 0.5135
Loa Loa (eye worm) hypothetical protein 0.0042 0.0091 0.032
Echinococcus granulosus c4b binding protein beta chain 0.0197 0.2156 0.7565
Echinococcus granulosus protein jagged 1 0.0042 0.0091 0.032
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0086 0.0683 0.5
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.0064 0.0378 0.1325
Echinococcus granulosus slit 2 protein 0.0042 0.0091 0.032
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0086 0.0683 0.2395
Onchocerca volvulus 0.0197 0.2156 1
Onchocerca volvulus 0.0197 0.2156 1
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0086 0.0683 0.2395
Onchocerca volvulus 0.0197 0.2156 1
Loa Loa (eye worm) hypothetical protein 0.0239 0.2713 0.9522
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0086 0.0683 0.5
Schistosoma mansoni notch 0.0042 0.0091 0.0217
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.0086 0.0683 0.2395
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0124 0.1186 0.2326
Brugia malayi Calcium binding EGF domain containing protein 0.0042 0.0091 0.032
Loa Loa (eye worm) hypothetical protein 0.0197 0.2156 0.7565
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0086 0.0683 0.0683
Brugia malayi hypothetical protein 0.0197 0.2156 0.7565
Echinococcus multilocularis fat cadherin tumor suppressor 0.0042 0.0091 0.0091
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0086 0.0683 0.5
Schistosoma mansoni hypothetical protein 0.0042 0.0091 0.0217
Schistosoma mansoni notch 0.0042 0.0091 0.0217
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0035 0 0.5
Toxoplasma gondii thioredoxin reductase 0.025 0.285 1
Schistosoma mansoni alpha-glucosidase 0.0136 0.1343 0.32
Plasmodium vivax thioredoxin reductase, putative 0.025 0.285 1
Schistosoma mansoni notch 0.0042 0.0091 0.0217
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0124 0.1186 0.2326
Brugia malayi hypothetical protein 0.0197 0.2156 0.7565
Echinococcus multilocularis fibropellin Ia 0.0042 0.0091 0.0091
Echinococcus granulosus fibropellin Ia 0.0042 0.0091 0.032
Loa Loa (eye worm) hypothetical protein 0.0197 0.2156 0.7565
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0086 0.0683 0.2395
Trypanosoma brucei trypanothione reductase 0.025 0.285 1
Echinococcus multilocularis C type lectin domian containing protein 0.0197 0.2156 0.2156
Echinococcus multilocularis notch 0.0042 0.0091 0.0091
Loa Loa (eye worm) hypothetical protein 0.0042 0.0091 0.032
Loa Loa (eye worm) hypothetical protein 0.0042 0.0091 0.032
Plasmodium falciparum glutathione reductase 0.025 0.285 1
Schistosoma mansoni septate junction protein 0.0042 0.0091 0.0217
Schistosoma mansoni hypothetical protein 0.0042 0.0091 0.0217
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0158 0.1636 0.5742
Echinococcus granulosus glutamate receptor NMDA 0.0095 0.0799 0.2804
Echinococcus multilocularis neurogenic locus protein delta 0.0042 0.0091 0.0091
Brugia malayi pregnancy-associated plasma protein-A 0.0197 0.2156 0.7565
Echinococcus multilocularis slit 2 protein 0.0042 0.0091 0.0091
Loa Loa (eye worm) hypothetical protein 0.0042 0.0091 0.032
Loa Loa (eye worm) hypothetical protein 0.0042 0.0091 0.032
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.0086 0.0683 0.2395
Schistosoma mansoni notch 0.0042 0.0091 0.0217
Plasmodium falciparum thioredoxin reductase 0.025 0.285 1
Schistosoma mansoni Pro-neuregulin-4 membrane-bound isoform (Pro-NRG4) [Contains: Neuregulin-4 (NRG-4)] 0.0042 0.0091 0.0217
Loa Loa (eye worm) hypothetical protein 0.0197 0.2156 0.7565
Echinococcus granulosus protein jagged 2 0.0042 0.0091 0.032
Brugia malayi hypothetical protein 0.0197 0.2156 0.7565
Echinococcus multilocularis neural cadherin 0.0042 0.0091 0.0091
Echinococcus granulosus lysosomal alpha glucosidase 0.0158 0.1636 0.5742
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.0086 0.0683 0.2395
Loa Loa (eye worm) hypothetical protein 0.0197 0.2156 0.7565
Loa Loa (eye worm) thioredoxin reductase 0.025 0.285 1
Schistosoma mansoni hypothetical protein 0.0166 0.174 0.4146
Loa Loa (eye worm) hypothetical protein 0.0042 0.0091 0.032
Echinococcus multilocularis protein jagged 1 0.0042 0.0091 0.0091
Loa Loa (eye worm) hypothetical protein 0.0042 0.0091 0.032
Onchocerca volvulus 0.0197 0.2156 1
Schistosoma mansoni notch 0.0042 0.0091 0.0217
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0086 0.0683 0.2395
Loa Loa (eye worm) hypothetical protein 0.0042 0.0091 0.032
Trichomonas vaginalis glutathione reductase, putative 0.0086 0.0683 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0086 0.0683 0.2395
Loa Loa (eye worm) hypothetical protein 0.0042 0.0091 0.032
Echinococcus granulosus protein jagged 1 0.0042 0.0091 0.032
Plasmodium falciparum apical sushi protein 0.0197 0.2156 0.6798
Brugia malayi GCC2 and GCC3 family protein 0.0239 0.2713 0.9522
Onchocerca volvulus 0.0197 0.2156 1
Plasmodium vivax apical sushi protein, putative 0.0197 0.2156 0.6798
Trypanosoma cruzi trypanothione reductase, putative 0.025 0.285 1
Echinococcus granulosus protein jagged 2 0.0042 0.0091 0.032
Schistosoma mansoni alpha-glucosidase 0.0136 0.1343 0.32
Brugia malayi hypothetical protein 0.0197 0.2156 0.7565
Brugia malayi Delta serrate ligand family protein 0.0042 0.0091 0.032
Echinococcus granulosus notch 0.0042 0.0091 0.032
Brugia malayi Sushi domain 0.0197 0.2156 0.7565
Echinococcus granulosus neurogenic locus notch protein 4 0.0042 0.0091 0.032
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0086 0.0683 0.2395
Echinococcus multilocularis glutamate receptor NMDA 0.0095 0.0799 0.0799
Echinococcus granulosus delta-like protein 1 0.0042 0.0091 0.032
Echinococcus granulosus thioredoxin glutathione reductase 0.025 0.285 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0188 0.2031 0.6221
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0086 0.0683 0.2395
Loa Loa (eye worm) hypothetical protein 0.0042 0.0091 0.032
Brugia malayi EGF-like domain containing protein 0.0042 0.0091 0.032
Loa Loa (eye worm) hypothetical protein 0.0219 0.245 0.8598
Schistosoma mansoni notch 0.0042 0.0091 0.0217
Loa Loa (eye worm) notch protein 0.0042 0.0091 0.032
Echinococcus multilocularis c4b binding protein beta chain 0.0197 0.2156 0.2156
Echinococcus multilocularis geminin 0.0166 0.174 0.174
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0035 0 0.5
Brugia malayi Glycosyl hydrolases family 31 protein 0.0158 0.1636 0.5742
Toxoplasma gondii EGF family domain-containing protein 0.0042 0.0091 0.032
Echinococcus multilocularis lysosomal alpha glucosidase 0.0158 0.1636 0.1636
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0086 0.0683 0.2395
Echinococcus granulosus neural cadherin 0.0042 0.0091 0.032
Echinococcus multilocularis neurogenic locus notch protein 4 0.0042 0.0091 0.0091

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.524 uM Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method ChEMBL. 18800760

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

No literature references available for this target.

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