Detailed information for compound 1791900

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 453.506 | Formula: C23H16FNO4S2
  • H donors: 1 H acceptors: 3 LogP: 5.39 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)CN1C(=S)S/C(=C\c2ccc3c(c2)ccc(c3)OCc2cccc(c2)F)/C1=O
  • InChi: 1S/C23H16FNO4S2/c24-18-3-1-2-15(9-18)13-29-19-7-6-16-8-14(4-5-17(16)11-19)10-20-22(28)25(12-21(26)27)23(30)31-20/h1-11H,12-13H2,(H,26,27)/b20-10-
  • InChiKey: JHXMVOKGMBYOCS-JMIUGGIZSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Entamoeba histolytica hypothetical protein 0.0249 0.1018 0.5
Echinococcus multilocularis regulator of G protein signaling 7 0.0249 0.1018 0.0689
Brugia malayi hypothetical protein 0.0249 0.1018 0.1347
Plasmodium falciparum diacylglycerol O-acyltransferase 0.0148 0.0354 0.5
Trypanosoma cruzi diacylglycerol acyltransferase, putative 0.0094 0 0.5
Schistosoma mansoni beta-12-n-acetylglucosaminyltransferase II 0.1241 0.756 0.756
Loa Loa (eye worm) RGS-3 protein 0.0249 0.1018 0.1018
Loa Loa (eye worm) hypothetical protein 0.0249 0.1018 0.1018
Loa Loa (eye worm) G protein signaling regulator EGL-10 0.0249 0.1018 0.1018
Echinococcus granulosus Regulator of G protein signaling 20 0.0249 0.1018 0.0689
Trichomonas vaginalis regulator of G protein signaling 5, rgs5, putative 0.0249 0.1018 0.5
Echinococcus granulosus [G-protein-coupledreceptor] kinase 0.0834 0.4875 0.4687
Brugia malayi Regulator of G protein signaling domain containing protein 0.0249 0.1018 0.1347
Schistosoma mansoni axis inhibition protein axin 0.0249 0.1018 0.1018
Brugia malayi regulator of G-protein signaling egl-10 0.0249 0.1018 0.1347
Loa Loa (eye worm) AGC/GRK/GRK protein kinase 0.0834 0.4875 0.4875
Brugia malayi Probable G protein-coupled receptor kinase F19C6.1, putative 0.0834 0.4875 0.6448
Brugia malayi Probable G protein-coupled receptor kinase F19C6.1, putative 0.1083 0.6516 0.8619
Loa Loa (eye worm) hypothetical protein 0.0123 0.019 0.019
Brugia malayi PXA domain containing protein 0.0249 0.1018 0.1347
Schistosoma mansoni regulator of G protein signaling 17 19 20 (rgs17 19 20) 0.0249 0.1018 0.1018
Echinococcus multilocularis regulator of G protein signaling 7 0.0249 0.1018 0.0689
Trichomonas vaginalis conserved hypothetical protein 0.0249 0.1018 0.5
Toxoplasma gondii acyl-CoA:diacylglycerol acyltransferase 1-related enzyme 0.0148 0.0354 1
Echinococcus multilocularis alpha 1,6 mannosyl glycoprotein 0.1241 0.756 0.7471
Toxoplasma gondii acyl-CoA:cholesterol acyltransferase alpha ACAT1-alpha 0.0148 0.0354 1
Loa Loa (eye worm) hypothetical protein 0.0249 0.1018 0.1018
Echinococcus granulosus G protein coupled receptor kinase 1 0.1362 0.8359 0.8298
Plasmodium vivax diacylglycerol O-acyltransferase, putative 0.0148 0.0354 0.5
Loa Loa (eye worm) AGC/GRK/BARK protein kinase 0.1611 1 1
Loa Loa (eye worm) hypothetical protein 0.0249 0.1018 0.1018
Schistosoma mansoni regulator of G protein signaling 0.0249 0.1018 0.1018
Loa Loa (eye worm) hypothetical protein 0.0249 0.1018 0.1018
Schistosoma mansoni serine/threonine protein kinase 0.1611 1 1
Echinococcus multilocularis regulator of G protein signaling 3 0.0249 0.1018 0.0689
Echinococcus granulosus regulator of G protein signaling 3 0.0249 0.1018 0.0689
Schistosoma mansoni regulator of G protein signaling 0.0249 0.1018 0.1018
Schistosoma mansoni regulator of G protein signaling 0.0249 0.1018 0.1018
Echinococcus multilocularis beta adrenergic receptor kinase 0.1611 1 1
Echinococcus granulosus expressed protein 0.0249 0.1018 0.0689
Schistosoma mansoni regulator of G protein signaling 3 rgs3 0.0249 0.1018 0.1018
Echinococcus multilocularis axis inhibition protein axin 0.0249 0.1018 0.0689
Schistosoma mansoni serine/threonine protein kinase 0.1083 0.6516 0.6516
Echinococcus granulosus alpha 16 mannosyl glycoprotein 0.1241 0.756 0.7471
Echinococcus multilocularis regulator of G protein signaling 0.0249 0.1018 0.0689
Schistosoma mansoni regulator of G protein signaling 0.0249 0.1018 0.1018
Schistosoma mansoni z-protein (S1r protein) 0.0249 0.1018 0.1018
Leishmania major diacylglycerol acyltransferase, putative 0.0094 0 0.5
Schistosoma mansoni axis inhibition protein axin 0.0249 0.1018 0.1018
Entamoeba histolytica hypothetical protein 0.0249 0.1018 0.5
Echinococcus multilocularis A kinase anchor protein 10, mitochondrial 0.0249 0.1018 0.0689
Trichomonas vaginalis conserved hypothetical protein 0.0249 0.1018 0.5
Echinococcus granulosus regulator of G protein signaling 7 0.0249 0.1018 0.0689
Echinococcus multilocularis axis inhibition protein axin 0.0249 0.1018 0.0689
Brugia malayi Regulator of G protein signaling domain containing protein 0.0249 0.1018 0.1347
Loa Loa (eye worm) PXA domain-containing protein 0.0249 0.1018 0.1018
Loa Loa (eye worm) hypothetical protein 0.0249 0.1018 0.1018
Schistosoma mansoni diacylglycerol O-acyltransferase 1 0.0148 0.0354 0.0354
Brugia malayi UDP-GlcNAc:a-6-D-mannoside b1,2-N-acetylglucosaminyltransferase II 0.1241 0.756 1
Brugia malayi PXA domain containing protein 0.0249 0.1018 0.1347
Schistosoma mansoni regulator of G protein signaling 17 19 20 (rgs17 19 20) 0.0249 0.1018 0.1018
Trichomonas vaginalis conserved hypothetical protein 0.0249 0.1018 0.5
Loa Loa (eye worm) hypothetical protein 0.0249 0.1018 0.1018
Loa Loa (eye worm) G protein-coupled receptor kinase 1 0.0834 0.4875 0.4875
Loa Loa (eye worm) hypothetical protein 0.1241 0.756 0.756
Brugia malayi regulator of G-protein signaling rgs-7 0.0249 0.1018 0.1347
Trypanosoma cruzi diacylglycerol acyltransferase, putative 0.0094 0 0.5
Schistosoma mansoni regulator of G protein signaling 0.0249 0.1018 0.1018
Trypanosoma brucei diacylglycerol acyltransferase, putative 0.0094 0 0.5
Loa Loa (eye worm) AGC/GRK/GRK protein kinase 0.1083 0.6516 0.6516
Echinococcus granulosus axis inhibition protein axin 0.0249 0.1018 0.0689
Brugia malayi hypothetical protein 0.0249 0.1018 0.1347
Echinococcus multilocularis Regulator of G protein signaling 20 0.0249 0.1018 0.0689
Schistosoma mansoni serine/threonine protein kinase 0.1611 1 1
Entamoeba histolytica hypothetical protein 0.0249 0.1018 0.5
Brugia malayi A-kinase anchor protein 10, precursor 0.0249 0.1018 0.1347
Echinococcus multilocularis regulator of G protein signaling 3 0.0249 0.1018 0.0689
Trichomonas vaginalis conserved hypothetical protein 0.0249 0.1018 0.5
Echinococcus granulosus regulator of G protein signaling 3 0.0249 0.1018 0.0689
Echinococcus granulosus A kinase anchor protein 10 mitochondrial 0.0249 0.1018 0.0689
Echinococcus granulosus axis inhibition protein axin 0.0249 0.1018 0.0689
Echinococcus granulosus regulator of G protein signaling 7 0.0249 0.1018 0.0689
Echinococcus multilocularis expressed protein 0.0249 0.1018 0.0689
Trichomonas vaginalis conserved hypothetical protein 0.0249 0.1018 0.5
Onchocerca volvulus 0.0094 0 0.5
Brugia malayi diacylglycerol acyltransferase 0.0148 0.0354 0.0468
Echinococcus multilocularis G protein coupled receptor kinase 6 0.0834 0.4875 0.4687
Echinococcus multilocularis G protein coupled receptor kinase 1 0.1362 0.8359 0.8298
Trichomonas vaginalis conserved hypothetical protein 0.0249 0.1018 0.5
Loa Loa (eye worm) diacylglycerol acyltransferase 0.0148 0.0354 0.0354

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) > 64 ug ml-1 Antibacterial activity against Escherichia coli CCARM 1356 assessed as growth inhibition after 20 hr by two-fold serial dilution method ChEMBL. No reference
MIC (functional) > 64 ug ml-1 Antibacterial activity against Escherichia coli CCARM 1924 assessed as growth inhibition after 20 hr by two-fold serial dilution method ChEMBL. No reference

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

No literature references available for this target.

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