Detailed information for compound 1654107

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 408.806 | Formula: C18H11ClF2N2O3S
  • H donors: 1 H acceptors: 4 LogP: 3.64 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1)S(=O)(=O)c1ccc(cc1F)C(=O)Nc1ccc(nc1)Cl
  • InChi: 1S/C18H11ClF2N2O3S/c19-17-8-4-13(10-22-17)23-18(24)11-1-7-16(15(21)9-11)27(25,26)14-5-2-12(20)3-6-14/h1-10H,(H,23,24)
  • InChiKey: CBMJPJNHXKDIOW-UHFFFAOYSA-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, KQT-like subfamily, member 3 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus potassium voltage gated channel subfamily KQT 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
Schistosoma mansoni voltage-gated potassium channel KCNQ 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
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
Echinococcus granulosus potassium channel KvQLT family member kqt 1 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) voltage-gated potassium channel 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 multilocularis potassium voltage gated channel subfamily KQT 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
Schistosoma mansoni glycogen phosphorylase 0.0105 0.008 0.008
Brugia malayi Voltage-gated potassium channel, KCNQ (Kv7-like) alpha-subunit. C. elegans kqt-1 ortholog 0.0174 0.1446 0.1446
Entamoeba histolytica glycogen phosphorylase, putative 0.0105 0.008 0.5
Echinococcus multilocularis Glycosyl transferase, family 35 0.0105 0.008 0.008
Entamoeba histolytica glycogen phosphorylase, putative 0.0105 0.008 0.5
Echinococcus granulosus glycogen phosphorylase 0.0105 0.008 0.008
Loa Loa (eye worm) carboxylesterase 0.0601 1 1
Echinococcus multilocularis acetylcholinesterase 0.0601 1 1
Mycobacterium ulcerans carboxylesterase, LipT 0.0101 0 0.5
Onchocerca volvulus Glycogen phosphorylase homolog 0.0105 0.008 1
Brugia malayi Carboxylesterase family protein 0.0601 1 1
Brugia malayi carbohydrate phosphorylase 0.0105 0.008 0.008
Schistosoma mansoni voltage-gated potassium channel KCNQ 0.0174 0.1446 0.1446
Echinococcus granulosus potassium channel KvQLT family member kqt 1 0.0174 0.1446 0.1446
Echinococcus granulosus Glycosyl transferase family 35 0.0105 0.008 0.008
Schistosoma mansoni glycogen phosphorylase 0.0105 0.008 0.008
Trichomonas vaginalis glycogen phosphorylase, putative 0.0105 0.008 1
Loa Loa (eye worm) glycogen phosphorylase 0.0105 0.008 0.008
Echinococcus granulosus acetylcholinesterase 0.0601 1 1
Echinococcus granulosus glycogen phosphorylase 0.0105 0.008 0.008
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0601 1 1
Echinococcus multilocularis glycogen phosphorylase 0.0105 0.008 0.008
Loa Loa (eye worm) voltage-gated potassium channel 0.0171 0.1387 0.1387
Trichomonas vaginalis glycogen phosphorylase, putative 0.0105 0.008 1
Echinococcus multilocularis potassium voltage gated channel subfamily KQT 0.0174 0.1446 0.1446
Echinococcus multilocularis acetylcholinesterase 0.0601 1 1
Echinococcus multilocularis carboxylesterase 5A 0.0601 1 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0101 0 0.5
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0101 0 0.5
Mycobacterium tuberculosis Carboxylesterase LipT 0.0101 0 0.5
Giardia lamblia Glycogen phosphorylase 0.0105 0.008 0.5
Loa Loa (eye worm) acetylcholinesterase 1 0.0601 1 1
Chlamydia trachomatis glycogen phosphorylase 0.0105 0.008 0.5
Loa Loa (eye worm) hypothetical protein 0.0601 1 1
Echinococcus multilocularis glycogen phosphorylase 0.0105 0.008 0.008
Echinococcus granulosus carboxylesterase 5A 0.0601 1 1
Echinococcus granulosus acetylcholinesterase 0.0601 1 1
Loa Loa (eye worm) hypothetical protein 0.0601 1 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 0.07 uM Agonist activity at KCNQ2/KCNQ3 expressed in CHO cells assessed as increase in KCl-induced 86Rb+ efflux incubated for 10 mins prior to KCl-induction by liquid scintillation counting ChEMBL. 24900334
IC50 (functional) > 100 uM Antagonist activity at KCNQ1/MINK expressed in CHO cells assessed as inhibition of KCl-induced 86Rb+ efflux incubated for 10 mins prior to KCl-induction by liquid scintillation counting ChEMBL. 24900334

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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