Detailed information for compound 454680

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 340.371 | Formula: C18H13FN2O2S
  • H donors: 0 H acceptors: 4 LogP: 2.98 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccccc1S(=O)(=O)c1ccc(nc1)/C=C/c1ccncc1
  • InChi: 1S/C18H13FN2O2S/c19-17-3-1-2-4-18(17)24(22,23)16-8-7-15(21-13-16)6-5-14-9-11-20-12-10-14/h1-13H/b6-5+
  • InChiKey: QALZHYNSPGJGIB-AATRIKPKSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 2A, G protein-coupled Starlite/ChEMBL References
Homo sapiens potassium voltage-gated channel, subfamily H (eag-related), member 2 Starlite/ChEMBL References
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 2C, G protein-coupled Starlite/ChEMBL References
Homo sapiens dopamine receptor D2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus multilocularis potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum Potassium voltage-gated channel subfamily H member 2, putative Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
Loa Loa (eye worm) voltage and ligand gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog Get druggable targets OG5_128858 All targets in OG5_128858
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus granulosus potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Brugia malayi Serotonin receptor Get druggable targets OG5_135430 All targets in OG5_135430
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
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
Treponema pallidum NADH oxidase 0.0071 0.1118 1
Plasmodium vivax glutathione reductase, putative 0.0205 0.3525 1
Trichomonas vaginalis glutamate synthase, putative 0.0019 0.018 0.1612
Trichomonas vaginalis dihydropyrimidine dehydrogenase, putative 0.0019 0.018 0.1612
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0071 0.1118 0.2803
Schistosoma mansoni glutamate synthase 0.0019 0.018 0.0511
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0045 0.0643 0.1825
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0071 0.1118 0.2803
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0071 0.1118 0.3171
Entamoeba histolytica glutamate synthase beta subunit, putative 0.0019 0.018 0.5
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0071 0.1118 1
Echinococcus granulosus pyridine nucleotide disulfide oxidoreductase 0.0019 0.018 0.0511
Brugia malayi glutathione reductase 0.0205 0.3525 0.3525
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0013 0.0074 0.0074
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.0717 0.2034
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0071 0.1118 0.2803
Schistosoma mansoni sulfide quinone reductase 0.0019 0.018 0.0511
Loa Loa (eye worm) glutathione reductase 0.0205 0.3525 1
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0071 0.1118 1
Schistosoma mansoni sulfide quinone reductase 0.0019 0.018 0.0511
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0019 0.018 0.0511
Loa Loa (eye worm) programmed cell death 8 0.0019 0.018 0.0511
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0071 0.1118 0.2803
Toxoplasma gondii NADPH-glutathione reductase 0.0071 0.1118 0.2803
Mycobacterium tuberculosis Probable oxidoreductase 0.0071 0.1118 0.2803
Trichomonas vaginalis glutamate synthase, putative 0.0019 0.018 0.1612
Loa Loa (eye worm) hypothetical protein 0.0039 0.0537 0.1525
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0205 0.3525 1
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0045 0.0643 0.1825
Trichomonas vaginalis disulfide oxidoreductase, putative 0.0019 0.018 0.1612
Loa Loa (eye worm) hypothetical protein 0.0019 0.018 0.0511
Entamoeba histolytica dihydropyrimidine dehydrogenase, putative 0.0019 0.018 0.5
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase family protein 0.0019 0.018 0.018
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0071 0.1118 0.2803
Plasmodium falciparum thioredoxin reductase 0.0071 0.1118 0.2803
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0071 0.1118 0.2803
Echinococcus granulosus sulfide:quinone oxidoreductase 0.0019 0.018 0.0511
Echinococcus multilocularis glutamate synthase 0.0019 0.018 0.0511
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.0071 0.1118 0.2803
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase family protein 0.0019 0.018 0.018
Entamoeba histolytica pyridine nucleotide-disulfide oxidoreductase family protein 0.0019 0.018 0.5
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0019 0.018 0.1612
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative 0.0071 0.1118 0.2803
Echinococcus multilocularis apoptosis inducing factor 1 mitochondrial 0.0019 0.018 0.0511
Brugia malayi NADPH:adrenodoxin oxidoreductase, mitochondrial precursor 0.0019 0.018 0.018
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0071 0.1118 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0205 0.3525 1
Leishmania major acetoin dehydrogenase e3 component-like protein 0.0071 0.1118 0.2803
Trichomonas vaginalis disulfide oxidoreductase, putative 0.0019 0.018 0.1612
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.0591 0.5283
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0019 0.018 0.0511
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0019 0.018 0.0511
Echinococcus multilocularis voltage gated potassium channel 0.0013 0.0074 0.0209
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0071 0.1118 0.2803
Trypanosoma brucei trypanothione reductase 0.0205 0.3525 1
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0071 0.1118 0.3171
Trypanosoma cruzi trypanothione reductase, putative 0.0205 0.3525 1
Plasmodium falciparum glutathione reductase 0.0071 0.1118 0.2803
Plasmodium falciparum glutathione reductase 0.0205 0.3525 1
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0071 0.1118 0.2803
Schistosoma mansoni voltage-gated potassium channel 0.0013 0.0074 0.0209
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast 0.0071 0.1118 0.2803
Loa Loa (eye worm) hypothetical protein 0.0013 0.0074 0.0209
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.0717 0.2034
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0013 0.0074 0.0209
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.0071 0.1118 0.2803
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0071 0.1118 0.1118
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial 0.0071 0.1118 0.2803
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0071 0.1118 0.2803
Trichomonas vaginalis disulfide oxidoreductase, putative 0.0019 0.018 0.1612
Toxoplasma gondii thioredoxin reductase 0.0205 0.3525 1
Schistosoma mansoni glutamate synthase 0.0019 0.018 0.0511
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0019 0.018 0.1612
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0071 0.1118 0.2803
Trichomonas vaginalis disulfide oxidoreductase, putative 0.0019 0.018 0.1612
Echinococcus granulosus glutamate synthase 0.0019 0.018 0.0511
Echinococcus multilocularis NADPH:adrenodoxin oxidoreductase 0.0019 0.018 0.0511
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0071 0.1118 0.2803
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.0052 0.0779 0.0779
Entamoeba histolytica thioredoxin reductase, putative 0.0019 0.018 0.5
Leishmania major trypanothione reductase 0.0205 0.3525 1
Trichomonas vaginalis mercuric reductase, putative 0.0071 0.1118 1
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0045 0.0643 0.1825
Schistosoma mansoni glutamate synthase 0.0019 0.018 0.0511
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0045 0.0643 0.0643
Echinococcus multilocularis sulfide:quinone oxidoreductase 0.0019 0.018 0.0511
Echinococcus granulosus apoptosis inducing factor 1 mitochondrial 0.0019 0.018 0.0511
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0071 0.1118 0.3171
Schistosoma mansoni voltage-gated potassium channel 0.0013 0.0074 0.0209
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0019 0.018 0.0511
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative 0.0071 0.1118 0.2803
Echinococcus multilocularis pyridine nucleotide disulfide oxidoreductase 0.0019 0.018 0.0511
Brugia malayi glutamate synthase 0.0019 0.018 0.018
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0071 0.1118 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0071 0.1118 0.2803
Brugia malayi Thioredoxin reductase 0.0205 0.3525 0.3525
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0013 0.0074 0.0209
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.0071 0.1118 0.2803
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0071 0.1118 1
Echinococcus granulosus voltage gated potassium channel 0.0013 0.0074 0.0209
Mycobacterium tuberculosis Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot 0.0071 0.1118 0.2803
Trypanosoma cruzi trypanothione reductase, putative 0.0071 0.1118 0.2803
Schistosoma mansoni hypothetical protein 0.0019 0.018 0.0511
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.0591 0.5283
Giardia lamblia NADH oxidase lateral transfer candidate 0.0071 0.1118 1
Entamoeba histolytica glutamate synthase beta subunit, putative 0.0019 0.018 0.5
Entamoeba histolytica NAD(FAD)-dependent dehydrogenase, putative 0.0019 0.018 0.5
Loa Loa (eye worm) thioredoxin reductase 0.0205 0.3525 1
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0071 0.1118 0.2803
Onchocerca volvulus 0.0019 0.018 0.5
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0071 0.1118 1
Plasmodium vivax thioredoxin reductase, putative 0.0205 0.3525 1
Plasmodium falciparum thioredoxin reductase 0.0205 0.3525 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0205 0.3525 1
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.0071 0.1118 0.2803
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.0052 0.0779 0.0779
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0071 0.1118 1
Loa Loa (eye worm) pyridine nucleotide-disufhide oxidoreductase 0.0019 0.018 0.0511
Trichomonas vaginalis apoptosis inducing factor, putative 0.0019 0.018 0.1612
Echinococcus granulosus NADPH:adrenodoxin oxidoreductase 0.0019 0.018 0.0511
Entamoeba histolytica disulphide oxidoreductase, putative 0.0019 0.018 0.5
Schistosoma mansoni disulfide oxidoreductase 0.0019 0.018 0.0511
Trichomonas vaginalis disulfide oxidoreductase, putative 0.0019 0.018 0.1612
Trichomonas vaginalis dihydrolipoamide dehydrogenase, putative 0.0019 0.018 0.1612
Trichomonas vaginalis disulfide oxidoreductase, putative 0.0019 0.018 0.1612
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0071 0.1118 0.2803
Trichomonas vaginalis glutathione reductase, putative 0.0071 0.1118 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 790 nM Displacement of [3H]ketanserin from human 5HT2A receptor expressed in CHO cells ChEMBL. 17314044
Ki (binding) = 790 nM Displacement of [3H]ketanserin from human 5HT2A receptor expressed in CHO cells ChEMBL. 17314044
Ki (binding) > 2000 nM Displacement of [3H]spiperone from human dopamine D2 receptor expressed in CHO cells ChEMBL. 17314044
Ki (binding) > 2000 nM Displacement of [3H]spiperone from human dopamine D2 receptor expressed in CHO cells ChEMBL. 17314044
Ki (binding) > 4000 nM Displacement of [3H]mesurgeline from human 5HT2C receptor expressed in CHO cells ChEMBL. 17314044
Ki (binding) > 4000 nM Displacement of [3H]mesurgeline from human 5HT2C receptor expressed in CHO cells ChEMBL. 17314044
Ki (binding) = 4200 nM Displacement of [3H]dofetilide from hERG expressed in HEK cells ChEMBL. 17314044
Ki (binding) = 4200 nM Displacement of [3H]dofetilide from hERG expressed in HEK cells ChEMBL. 17314044
Ratio Ki (binding) > 5 Selectivity for human 5HT2A receptor over human 5HT2C receptor ChEMBL. 17314044

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.

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