Detailed information for compound 1768950

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 379.432 | Formula: C20H17N3O3S
  • H donors: 1 H acceptors: 2 LogP: 3.96 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N1CCc2c(C1)cccc2)c1csc(n1)Nc1ccc2c(c1)OCO2
  • InChi: 1S/C20H17N3O3S/c24-19(23-8-7-13-3-1-2-4-14(13)10-23)16-11-27-20(22-16)21-15-5-6-17-18(9-15)26-12-25-17/h1-6,9,11H,7-8,10,12H2,(H,21,22)
  • InChiKey: JFIIPBIYIJFPEE-UHFFFAOYSA-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 transient receptor potential cation channel, subfamily C, member 3 Starlite/ChEMBL References
Homo sapiens transient receptor potential cation channel, subfamily C, member 6 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Short transient receptor potential channel 3, putative Get druggable targets OG5_131097 All targets in OG5_131097
Schistosoma japonicum Transient receptor potential-gamma protein, putative Get druggable targets OG5_131097 All targets in OG5_131097
Echinococcus multilocularis short transient receptor potential channel 6 Get druggable targets OG5_131097 All targets in OG5_131097
Schistosoma japonicum expressed protein Get druggable targets OG5_131097 All targets in OG5_131097
Schistosoma mansoni transient receptor potential channel Get druggable targets OG5_131097 All targets in OG5_131097
Echinococcus granulosus short transient receptor potential channel 6 Get druggable targets OG5_131097 All targets in OG5_131097
Schistosoma japonicum Short transient receptor potential channel 7, putative Get druggable targets OG5_131097 All targets in OG5_131097

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus short transient receptor potential channel 6 transient receptor potential cation channel, subfamily C, member 6 931 aa 772 aa 32.5 %
Echinococcus granulosus short transient receptor potential channel 6 transient receptor potential cation channel, subfamily C, member 3 921 aa 785 aa 31.9 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0019 0.0158 0.0004
Schistosoma mansoni hypothetical protein 0.0166 0.4122 0.403
Echinococcus multilocularis dna polymerase eta 0.0019 0.0158 0.0003
Echinococcus multilocularis expressed protein 0.0365 0.9503 0.9496
Echinococcus granulosus transient receptor potential gamma protein 0.0116 0.2791 0.2678
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0158 0.016
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0158 0.016
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0158 0.016
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0158 0.016
Echinococcus granulosus short transient receptor potential channel 6 0.0383 1 1
Echinococcus multilocularis short transient receptor potential channel 6 0.0116 0.2791 0.2678
Schistosoma mansoni transient receptor potential channel 0.0116 0.2791 0.2678
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0158 0.016
Brugia malayi ImpB/MucB/SamB family protein 0.0019 0.0158 0.0013
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0019 0.0158 0.0003
Onchocerca volvulus 0.0379 0.9889 0.5
Trypanosoma brucei DNA polymerase IV, putative 0.0019 0.0158 0.016
Echinococcus granulosus 6 phosphofructo 2 kinase:fructose 2 0.0379 0.9889 0.9887
Schistosoma mansoni hypothetical protein 0.0035 0.0598 0.0451
Trypanosoma brucei unspecified product 0.0019 0.0158 0.016
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0379 0.9889 1
Loa Loa (eye worm) hypothetical protein 0.0217 0.552 0.5511
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.0373 0.9716 0.9822
Echinococcus multilocularis transient receptor potential ion channel A 0.011 0.2633 0.2517
Trypanosoma brucei DNA polymerase eta, putative 0.0019 0.0158 0.016
Loa Loa (eye worm) hypothetical protein 0.011 0.2633 0.2546
Schistosoma mansoni transient receptor potential channel 4 0.0116 0.2791 0.2678
Loa Loa (eye worm) hypothetical protein 0.0116 0.2791 0.2709
Giardia lamblia Hypothetical protein 0.0224 0.5692 1
Schistosoma mansoni transient receptor potential channel 0.0116 0.2791 0.2678
Brugia malayi ImpB/MucB/SamB family protein 0.0019 0.0158 0.0013
Echinococcus granulosus short transient receptor potential channel 6 0.0116 0.2791 0.2678
Mycobacterium tuberculosis Conserved hypothetical protein 0.0019 0.0158 0.5
Trichomonas vaginalis DNA polymerase eta, putative 0.0019 0.0158 1
Schistosoma mansoni DNA polymerase eta 0.0019 0.0158 0.0003
Schistosoma mansoni terminal deoxycytidyl transferase 0.0019 0.0158 0.0003
Echinococcus multilocularis 6 phosphofructo 2 kinase:fructose 2 0.0379 0.9889 0.9887
Mycobacterium ulcerans fructose-2,6-bisphosphatase GpmB 0.0224 0.5692 1
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.0373 0.9716 0.9822
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0162 0.4018 0.3967
Trypanosoma brucei DNA polymerase IV, putative 0.0019 0.0158 0.016
Echinococcus granulosus dna polymerase eta 0.0019 0.0158 0.0003
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0379 0.9889 1
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase-1-like protein 0.0162 0.4018 0.3967
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.0598 0.0451
Trypanosoma brucei 6-phosphofructo-2-kinase 2 0.0373 0.9716 0.9825
Loa Loa (eye worm) hypothetical protein 0.0379 0.9889 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0158 0.016
Schistosoma mansoni hypothetical protein 0.0166 0.4122 0.403
Brugia malayi hypothetical protein 0.0035 0.0598 0.1677
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0373 0.9716 0.9822
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0158 0.016
Schistosoma mansoni 6-phosphofructokinase 0.0379 0.9889 0.9887
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0158 0.016
Giardia lamblia Hypothetical protein 0.0224 0.5692 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0117 0.2801 0.2718
Echinococcus multilocularis dna polymerase kappa 0.0019 0.0158 0.0003
Entamoeba histolytica hypothetical protein 0.0035 0.0598 0.0801
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0379 0.9889 1
Echinococcus granulosus geminin 0.0166 0.4122 0.403
Echinococcus multilocularis transient receptor potential gamma protein 0.0116 0.2791 0.2678
Entamoeba histolytica deoxycytidyl transferase, putative 0.0019 0.0158 0.0006
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0379 0.9889 1
Entamoeba histolytica hypothetical protein 0.0035 0.0598 0.0801
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0158 0.016
Brugia malayi MH2 domain containing protein 0.0117 0.2801 1
Loa Loa (eye worm) hypothetical protein 0.0373 0.9716 0.9822
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0019 0.0158 0.0003
Echinococcus granulosus dna polymerase kappa 0.0019 0.0158 0.0003
Echinococcus multilocularis short transient receptor potential channel 6 0.0383 1 1
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0019 0.0158 0.0004
Entamoeba histolytica hypothetical protein 0.0035 0.0598 0.0801
Entamoeba histolytica hypothetical protein 0.0035 0.0598 0.0801
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.0598 0.0451
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0019 0.0158 0.0003
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.0598 0.0451
Loa Loa (eye worm) transcription factor SMAD2 0.0117 0.2801 0.2718
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.0224 0.5692 1
Echinococcus multilocularis geminin 0.0166 0.4122 0.403
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0162 0.4018 0.3967
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0019 0.0158 0.5
Mycobacterium ulcerans hypothetical protein 0.0224 0.5692 1
Trypanosoma brucei DNA polymerase IV, putative 0.0019 0.0158 0.016
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0158 0.016
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0162 0.4018 0.4063
Echinococcus granulosus transient receptor potential ion channel A 0.011 0.2633 0.2517
Echinococcus granulosus expressed protein 0.0365 0.9503 0.9496
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0019 0.0158 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 160 nM Inhibition of human recombinant TRPC6 expressed in HEK293-MSRII cells assessed as carbachol-stimulated Ca2+/Na+ influx after 10 mins by FLIPR assay ChEMBL. 23886683
IC50 (binding) = 500 nM Inhibition of human recombinant TRPC3 expressed in HEK293-MSRII cells assessed as carbachol-stimulated Ca2+/Na+ influx after 10 mins by FLIPR assay ChEMBL. 23886683

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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