Detailed information for compound 1264640

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 497.506 | Formula: C23H23F4N3O3S
  • H donors: 1 H acceptors: 3 LogP: 4.22 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc2c(c1)S(=O)(=O)N=C2N(c1ccccc1)CC(CNC(=O)C1(CC1)C(F)(F)F)(C)C
  • InChi: 1S/C23H23F4N3O3S/c1-21(2,13-28-20(31)22(10-11-22)23(25,26)27)14-30(16-6-4-3-5-7-16)19-17-9-8-15(24)12-18(17)34(32,33)29-19/h3-9,12H,10-11,13-14H2,1-2H3,(H,28,31)
  • InChiKey: MZIJPPLPZPKXEU-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, shaker-related subfamily, member 3 Starlite/ChEMBL References
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 Potassium voltage-gated channel protein Shaker, putative Get druggable targets OG5_127659 All targets in OG5_127659
Schistosoma japonicum ko:K04876 potassium voltage-gated channel, Shaker-related subfamily A, member, putative 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 mansoni voltage-gated potassium channel 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
Echinococcus granulosus potassium voltage gated channel subfamily A 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
Echinococcus granulosus potassium voltage gated channel 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 subfamily A member 5, putative 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 granulosus shaker cognate potassium voltage-gated channel, shaker-related subfamily, member 3 575 aa 465 aa 34.4 %
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
Loa Loa (eye worm) hypothetical protein 0.0452 0.1024 0.0991
Loa Loa (eye worm) carboxylesterase 0.0452 0.1024 0.0991
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0452 0.1024 0.5
Trichomonas vaginalis spcc417.12 protein, putative 0.0452 0.1024 0.5
Loa Loa (eye worm) hypothetical protein 0.0452 0.1024 0.0991
Echinococcus granulosus neuroligin 0.0452 0.1024 0.0991
Schistosoma mansoni BC026374 protein (S09 family) 0.0452 0.1024 0.0991
Echinococcus granulosus acetylcholinesterase 0.2674 1 1
Echinococcus granulosus para nitrobenzyl esterase 0.0452 0.1024 0.0991
Echinococcus granulosus acetylcholinesterase 0.2674 1 1
Brugia malayi Carboxylesterase family protein 0.0452 0.1024 0.0991
Schistosoma mansoni gliotactin 0.0452 0.1024 0.0991
Echinococcus multilocularis acetylcholinesterase 0.2674 1 1
Onchocerca volvulus 0.0452 0.1024 0.5
Echinococcus multilocularis neuroligin 0.0452 0.1024 0.1024
Mycobacterium tuberculosis Carboxylesterase LipT 0.0452 0.1024 0.5
Loa Loa (eye worm) hypothetical protein 0.0452 0.1024 0.0991
Echinococcus multilocularis acetylcholinesterase 0.2674 1 1
Echinococcus multilocularis carboxylesterase 5A 0.2674 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.2674 1 1
Loa Loa (eye worm) hypothetical protein 0.2674 1 1
Brugia malayi Carboxylesterase family protein 0.0452 0.1024 0.0991
Loa Loa (eye worm) hypothetical protein 0.0452 0.1024 0.0991
Loa Loa (eye worm) acetylcholinesterase 1 0.2674 1 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0452 0.1024 0.5
Onchocerca volvulus 0.0452 0.1024 0.5
Echinococcus multilocularis potassium voltage gated channel protein 0.0207 0.0037 0.0037
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0452 0.1024 0.5
Loa Loa (eye worm) hypothetical protein 0.0452 0.1024 0.0991
Schistosoma mansoni neuroligin 3 (S09 family) 0.0452 0.1024 0.0991
Loa Loa (eye worm) hypothetical protein 0.0452 0.1024 0.0991
Loa Loa (eye worm) carboxylesterase 0.0452 0.1024 0.0991
Onchocerca volvulus 0.0452 0.1024 0.5
Onchocerca volvulus 0.0452 0.1024 0.5
Loa Loa (eye worm) hypothetical protein 0.0452 0.1024 0.0991
Loa Loa (eye worm) carboxylesterase 0.2674 1 1
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0452 0.1024 0.0991
Echinococcus granulosus BC026374 protein S09 family 0.0452 0.1024 0.0991
Echinococcus multilocularis BC026374 protein (S09 family) 0.0452 0.1024 0.1024
Echinococcus multilocularis para nitrobenzyl esterase 0.0452 0.1024 0.1024
Brugia malayi Carboxylesterase family protein 0.0452 0.1024 0.0991
Onchocerca volvulus 0.0452 0.1024 0.5
Brugia malayi Carboxylesterase family protein 0.2674 1 1
Loa Loa (eye worm) hypothetical protein 0.2674 1 1
Brugia malayi Carboxylesterase family protein 0.0452 0.1024 0.0991
Brugia malayi hypothetical protein 0.0452 0.1024 0.0991
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0452 0.1024 0.0991
Echinococcus granulosus carboxylesterase 5A 0.2674 1 1
Mycobacterium ulcerans carboxylesterase, LipT 0.0452 0.1024 0.5
Schistosoma mansoni acetylcholinesterase 0.0452 0.1024 0.0991
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0452 0.1024 0.1024
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0461 0.1061 0.1028
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0452 0.1024 0.0991

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.08 uM Inhibition of human Kv1.3 ion channel expressed in CGE22 cells ChEMBL. 20974533
IC50 (binding) = 0.24 uM Inhibition of human Kv1.5 ion channel expressed in CHO K1 cells ChEMBL. 20974533

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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