Detailed information for compound 430100

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 498.595 | Formula: C25H30N4O5S
  • H donors: 4 H acceptors: 5 LogP: 2.37 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1ccc(cc1)S(=O)(=O)N[C@@H]1c2cc(ccc2OC([C@H]1O)(C)C)C(=O)NCCc1c[nH]cn1
  • InChi: 1S/C25H30N4O5S/c1-4-16-5-8-19(9-6-16)35(32,33)29-22-20-13-17(7-10-21(20)34-25(2,3)23(22)30)24(31)27-12-11-18-14-26-15-28-18/h5-10,13-15,22-23,29-30H,4,11-12H2,1-3H3,(H,26,28)(H,27,31)/t22-,23+/m1/s1
  • InChiKey: BCMDZHVBGMSNLW-PKTZIBPZSA-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 potassium voltage-gated channel, shaker-related subfamily, member 5 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04876 potassium voltage-gated channel, Shaker-related subfamily A, member, putative Get druggable targets OG5_127659 All targets in OG5_127659
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_127659 All targets in OG5_127659
Echinococcus multilocularis potassium voltage gated channel subfamily A Get druggable targets OG5_127659 All targets in OG5_127659
Schistosoma japonicum Potassium voltage-gated channel subfamily A member 5, putative Get druggable targets OG5_127659 All targets in OG5_127659
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127659 All targets in OG5_127659
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_127659 All targets in OG5_127659
Echinococcus multilocularis potassium voltage gated channel protein Get druggable targets OG5_127659 All targets in OG5_127659
Schistosoma japonicum Potassium voltage-gated channel protein Shaker, putative Get druggable targets OG5_127659 All targets in OG5_127659
Echinococcus granulosus potassium voltage gated channel protein Get druggable targets OG5_127659 All targets in OG5_127659
Echinococcus granulosus potassium voltage gated channel subfamily A Get druggable targets OG5_127659 All targets in OG5_127659
Brugia malayi Voltage-gated potassium channel, Shaker-family (KCNA, Kv1-like) alpha-subunit Get druggable targets OG5_127659 All targets in OG5_127659
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis voltage gated potassium channel potassium voltage-gated channel, shaker-related subfamily, member 5 613 aa 521 aa 34.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.009 0.2803 0.2803
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.009 0.2803 1
Brugia malayi Voltage-gated potassium channel, Shaker-family (KCNA, Kv1-like) alpha-subunit 0.0104 0.3386 0.3386
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.009 0.2803 1
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative 0.009 0.2803 0.2803
Leishmania major acetoin dehydrogenase e3 component-like protein 0.009 0.2803 0.2803
Plasmodium falciparum thioredoxin reductase 0.009 0.2803 0.2803
Trypanosoma cruzi trypanothione reductase, putative 0.026 1 1
Loa Loa (eye worm) hypothetical protein 0.0104 0.3386 0.3386
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.009 0.2803 0.2803
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.009 0.2803 0.2803
Giardia lamblia NADH oxidase lateral transfer candidate 0.009 0.2803 1
Onchocerca volvulus 0.0024 0 0.5
Entamoeba histolytica disulphide oxidoreductase, putative 0.0024 0 0.5
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast 0.009 0.2803 0.2803
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.0066 0.179 0.179
Treponema pallidum NADH oxidase 0.009 0.2803 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.009 0.2803 0.2803
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.009 0.2803 0.2803
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.009 0.2803 0.2803
Plasmodium vivax glutathione reductase, putative 0.026 1 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.026 1 1
Trichomonas vaginalis glutathione reductase, putative 0.009 0.2803 1
Loa Loa (eye worm) thioredoxin reductase 0.026 1 1
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.009 0.2803 1
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.009 0.2803 0.2803
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.009 0.2803 1
Entamoeba histolytica pyridine nucleotide-disulfide oxidoreductase family protein 0.0024 0 0.5
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.009 0.2803 0.2803
Trichomonas vaginalis mercuric reductase, putative 0.009 0.2803 1
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.009 0.2803 0.2803
Plasmodium falciparum glutathione reductase 0.026 1 1
Plasmodium falciparum glutathione reductase 0.009 0.2803 0.2803
Echinococcus granulosus thioredoxin glutathione reductase 0.026 1 1
Schistosoma mansoni voltage-gated potassium channel 0.0104 0.3386 0.3386
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.009 0.2803 0.2803
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative 0.009 0.2803 0.2803
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.009 0.2803 0.2803
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.009 0.2803 0.2803
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.009 0.2803 0.2803
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.009 0.2803 1
Leishmania major dihydrolipoamide dehydrogenase, putative 0.009 0.2803 0.2803
Echinococcus multilocularis potassium voltage gated channel subfamily A 0.0099 0.3194 0.3194
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.009 0.2803 0.2803
Trypanosoma brucei trypanothione reductase 0.026 1 1
Echinococcus granulosus potassium voltage gated channel protein 0.0104 0.3386 0.3386
Toxoplasma gondii NADPH-glutathione reductase 0.009 0.2803 0.2803
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.009 0.2803 1
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial 0.009 0.2803 0.2803
Entamoeba histolytica dihydropyrimidine dehydrogenase, putative 0.0024 0 0.5
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.0066 0.179 0.179
Brugia malayi Thioredoxin reductase 0.026 1 1
Leishmania major trypanothione reductase 0.026 1 1
Entamoeba histolytica NAD(FAD)-dependent dehydrogenase, putative 0.0024 0 0.5
Entamoeba histolytica glutamate synthase beta subunit, putative 0.0024 0 0.5
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.009 0.2803 0.2803
Mycobacterium tuberculosis Probable oxidoreductase 0.009 0.2803 0.2803
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.009 0.2803 0.2803
Entamoeba histolytica thioredoxin reductase, putative 0.0024 0 0.5
Loa Loa (eye worm) glutathione reductase 0.026 1 1
Echinococcus multilocularis potassium voltage gated channel protein 0.0104 0.3386 0.3386
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.026 1 1
Mycobacterium ulcerans flavoprotein disulfide reductase 0.009 0.2803 1
Trypanosoma cruzi trypanothione reductase, putative 0.009 0.2803 0.2803
Toxoplasma gondii thioredoxin reductase 0.026 1 1
Plasmodium falciparum thioredoxin reductase 0.026 1 1
Entamoeba histolytica glutamate synthase beta subunit, putative 0.0024 0 0.5
Plasmodium vivax thioredoxin reductase, putative 0.026 1 1
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.009 0.2803 0.2803
Mycobacterium tuberculosis Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot 0.009 0.2803 0.2803
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.009 0.2803 0.2803
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.009 0.2803 0.2803
Leishmania major dihydrolipoamide dehydrogenase, putative 0.009 0.2803 0.2803
Echinococcus granulosus potassium voltage gated channel subfamily A 0.0104 0.3386 0.3386
Schistosoma mansoni voltage-gated potassium channel 0.0104 0.3386 0.3386
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.009 0.2803 0.2803

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 10 uM Inhibition of human Kv1.5 channel expressed in mouse L929 cells ChEMBL. 17462888
IC50 (binding) > 10 uM Inhibition of human Kv1.5 channel expressed in mouse L929 cells ChEMBL. 17462888

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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