Detailed information for compound 1088078

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 385.336 | Formula: C16H11F4N3O2S
  • H donors: 1 H acceptors: 1 LogP: 4.59 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1)C(=O)N/N=c/1\sc2c(n1C)ccc(c2)OC(F)(F)F
  • InChi: 1S/C16H11F4N3O2S/c1-23-12-7-6-11(25-16(18,19)20)8-13(12)26-15(23)22-21-14(24)9-2-4-10(17)5-3-9/h2-8H,1H3,(H,21,24)/b22-15-
  • InChiKey: OEJBRDKODNVBOR-JCMHNJIXSA-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
Homo sapiens potassium voltage-gated channel, KQT-like subfamily, member 3 Starlite/ChEMBL References
Homo sapiens potassium voltage-gated channel, KQT-like subfamily, member 2 References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) voltage-gated potassium channel Get druggable targets OG5_129255 All targets in OG5_129255
Echinococcus multilocularis potassium voltage gated channel subfamily KQT Get druggable targets OG5_129255 All targets in OG5_129255
Schistosoma japonicum ko:K04927 potassium voltage-gated channel, KQT-like subfamily, member 2, putative Get druggable targets OG5_129255 All targets in OG5_129255
Loa Loa (eye worm) potassium voltage-gated channel subfamily Q member 5 Get druggable targets OG5_129255 All targets in OG5_129255
Echinococcus granulosus potassium voltage gated channel subfamily KQT Get druggable targets OG5_129255 All targets in OG5_129255
Schistosoma mansoni voltage-gated potassium channel KCNQ Get druggable targets OG5_129255 All targets in OG5_129255
Echinococcus granulosus potassium channel KvQLT family member kqt 1 Get druggable targets OG5_129255 All targets in OG5_129255
Brugia malayi Voltage-gated potassium channel, KCNQ (Kv7-like) alpha-subunit. C. elegans kqt-1 ortholog Get druggable targets OG5_129255 All targets in OG5_129255
Schistosoma japonicum ko:K05324 potassium voltage-gated channel, KQT-like subfamily, invertebrate, putative Get druggable targets OG5_129255 All targets in OG5_129255
Echinococcus multilocularis potassium voltage gated channel subfamily KQT Get druggable targets OG5_129255 All targets in OG5_129255
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129255 All targets in OG5_129255
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129255 All targets in OG5_129255

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
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0042 0.0262 0.0216
Schistosoma mansoni ap endonuclease 0.0042 0.0262 0.0216
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0042 0.0262 0.5
Echinococcus multilocularis potassium voltage gated channel subfamily KQT 0.0141 0.3823 0.3794
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0042 0.0262 0.5
Loa Loa (eye worm) voltage-gated potassium channel 0.0307 0.981 1
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0047 0.0047
Loa Loa (eye worm) hypothetical protein 0.0141 0.3823 0.3868
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0042 0.0262 0.5
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0248 0.7666 0.7804
Onchocerca volvulus 0.0282 0.8895 1
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0042 0.0262 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0042 0.0262 0.5
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0042 0.0262 0.5
Echinococcus multilocularis potassium voltage gated channel subfamily KQT 0.0313 1 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0042 0.0262 0.5
Schistosoma mansoni voltage-gated potassium channel KCNQ 0.0313 1 1
Schistosoma mansoni hypothetical protein 0.0173 0.4994 0.497
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0042 0.0262 0.5
Schistosoma mansoni hypothetical protein 0.0173 0.4994 0.497
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0042 0.0262 0.0262
Loa Loa (eye worm) potassium voltage-gated channel subfamily Q member 5 0.0141 0.3823 0.3868
Echinococcus granulosus geminin 0.0173 0.4994 0.4994
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0042 0.0262 0.5
Brugia malayi Pre-SET motif family protein 0.0248 0.7666 0.7655
Echinococcus granulosus potassium voltage gated channel subfamily KQT 0.0141 0.3823 0.3823
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0042 0.0262 0.5
Schistosoma mansoni ap endonuclease 0.0042 0.0262 0.0216
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0042 0.0262 0.5
Brugia malayi exodeoxyribonuclease III family protein 0.0042 0.0262 0.0216
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0042 0.0262 0.5
Echinococcus granulosus potassium channel KvQLT family member kqt 1 0.0313 1 1
Trichomonas vaginalis set domain proteins, putative 0.0282 0.8895 1
Toxoplasma gondii exonuclease III APE 0.0042 0.0262 1
Echinococcus multilocularis geminin 0.0173 0.4994 0.497
Loa Loa (eye worm) hypothetical protein 0.0141 0.3823 0.3868
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0042 0.0262 0.0221

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) Anticonvulsant activity against maximal electroshock-induced seizures in po dosed CD1 mouse model treated 30 mins before electroshock application ChEMBL. 20020710
EC50 (binding) = 0.044 uM Activation of KCNQ2/KCNQ3 expressed in CHO cells by isotopic efflux assay ChEMBL. 20020710

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.