Detailed information for compound 1135194

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 417.542 | Formula: C21H23NO4S2
  • H donors: 1 H acceptors: 2 LogP: 4.38 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)C1=C(C)NC(=C(C1c1ccc(s1)c1cccs1)C(=O)OCC)C
  • InChi: 1S/C21H23NO4S2/c1-5-25-20(23)17-12(3)22-13(4)18(21(24)26-6-2)19(17)16-10-9-15(28-16)14-8-7-11-27-14/h7-11,19,22H,5-6H2,1-4H3
  • InChiKey: DISKCXASNOKFRR-UHFFFAOYSA-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
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0074 0.0237 0.0237
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0309 0.1747 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0309 0.1747 1
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0473 0.2806 0.4427
Echinococcus multilocularis gpi ethanolamine phosphate transferase 1 0.0074 0.0237 0.0237
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0074 0.0232 0.0365
Echinococcus granulosus geminin 0.0179 0.0911 0.3246
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0309 0.1747 1
Echinococcus granulosus ectonucleotide 0.0398 0.2326 0.8291
Loa Loa (eye worm) hypothetical protein 0.0074 0.0237 0.0373
Onchocerca volvulus 0.0148 0.0714 0.0782
Trypanosoma brucei endonuclease G, putative 0.0284 0.1588 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0309 0.1747 1
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.011 0.0469 0.074
Schistosoma mansoni hypothetical protein 0.0074 0.0237 0.0373
Schistosoma mansoni hypothetical protein 0.1021 0.6338 1
Giardia lamblia Fructose-bisphosphate aldolase 0.0309 0.1747 1
Loa Loa (eye worm) hypothetical protein 0.0473 0.2806 0.4427
Loa Loa (eye worm) hypothetical protein 0.0074 0.0237 0.0373
Onchocerca volvulus 0.1021 0.6338 1
Schistosoma mansoni hypothetical protein 0.0179 0.0911 0.1437
Brugia malayi Type I phosphodiesterase / nucleotide pyrophosphatase family protein 0.0473 0.2806 0.4427
Brugia malayi endonuclease G, mitochondrial precursor 0.0284 0.1588 0.2506
Loa Loa (eye worm) thrombospondin type 1 domain-containing protein 0.1021 0.6338 1
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0142 0.067 0.1058
Giardia lamblia Phosphatidylinositol-glycan biosynthesis, class O protein 0.0074 0.0237 0.1338
Trichomonas vaginalis alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative 0.0074 0.0232 0.1326
Leishmania major endonuclease G, putative 0.0284 0.1588 1
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0473 0.2806 1
Schistosoma mansoni hypothetical protein 0.0074 0.0237 0.0373
Loa Loa (eye worm) hypothetical protein 0.0473 0.2806 0.4427
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0042 0.0026 0.0147
Echinococcus multilocularis neuropeptide receptor A26 0.0454 0.2684 0.2684
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0473 0.2806 0.2806
Brugia malayi AEL166Cp 0.0074 0.0237 0.0373
Echinococcus granulosus gpi ethanolamine phosphate transferase 3 0.0074 0.0237 0.0843
Onchocerca volvulus 0.0473 0.2806 0.4211
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0473 0.2806 1
Trypanosoma cruzi DNA/RNA non-specific endonuclease protein-like, putative 0.0284 0.1588 1
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0473 0.2806 0.2806
Brugia malayi Type I phosphodiesterase / nucleotide pyrophosphatase family protein 0.0074 0.0237 0.0373
Trypanosoma brucei endonuclease G, putative 0.0284 0.1588 1
Trypanosoma brucei GPI ethanolamine phosphate transferase 3, putative 0.0074 0.0237 0.1489
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0074 0.0232 0.0365
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0398 0.2326 0.2326
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.011 0.0469 0.074
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0142 0.067 0.067
Echinococcus multilocularis Endonuclease G 0.0284 0.1588 0.1588
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0042 0.0026 0.0162
Leishmania major DNA/RNA non-specific endonuclease-like protein 0.0284 0.1588 1
Plasmodium falciparum histone acetyltransferase GCN5 0.0038 0.0003 0.014
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0309 0.1747 1
Loa Loa (eye worm) acetyltransferase 0.0142 0.067 0.1058
Leishmania major ethanolamine phosphotransferase, putative 0.0074 0.0237 0.1489
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0473 0.2806 0.2806
Trypanosoma cruzi endonuclease G, putative 0.0284 0.1588 1
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.011 0.0469 0.074
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0473 0.2806 0.4427
Echinococcus multilocularis neuropeptide s receptor 0.0454 0.2684 0.2684
Echinococcus multilocularis Alkaline phosphatase, core domain 0.0074 0.0237 0.0237
Schistosoma mansoni hypothetical protein 0.0074 0.0237 0.0373
Echinococcus multilocularis Glycoside hydrolase, family 27 0.011 0.0469 0.0469
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0473 0.2806 0.2806
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0151 0.0729 0.5
Brugia malayi hypothetical protein 0.0074 0.0237 0.0373
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0309 0.1747 1
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0042 0.0026 1
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0473 0.2806 0.2806
Echinococcus granulosus Endonuclease G 0.0284 0.1588 0.5662
Brugia malayi hypothetical protein 0.0148 0.0714 0.1126
Loa Loa (eye worm) hypothetical protein 0.0473 0.2806 0.4427
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0473 0.2806 1
Schistosoma mansoni hypothetical protein 0.0074 0.0237 0.0373
Entamoeba histolytica acetyltransferase, GNAT family 0.0038 0.0003 0.0019
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0309 0.1747 1
Brugia malayi Thrombospondin type 1 domain containing protein 0.1021 0.6338 1
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0074 0.0237 0.0843
Trypanosoma brucei endonuclease G, putative 0.0284 0.1588 1
Echinococcus granulosus neuropeptide receptor A26 0.0454 0.2684 0.9567
Echinococcus multilocularis Alpha N acetylgalactosaminidase 0.011 0.0469 0.0469
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0473 0.2806 0.2806
Onchocerca volvulus 0.0473 0.2806 0.4211
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0309 0.1747 1
Treponema pallidum fructose-bisphosphate aldolase 0.0309 0.1747 0.5
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0151 0.0729 1
Trypanosoma cruzi endonuclease G, putative 0.0284 0.1588 1
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0074 0.0237 0.0237
Plasmodium falciparum GPI ethanolamine phosphate transferase 3, putative 0.0074 0.0237 1
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0473 0.2806 0.4427
Loa Loa (eye worm) hypothetical protein 0.0074 0.0232 0.0365
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0151 0.0729 1
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0473 0.2806 0.4427
Trichomonas vaginalis bromodomain-containing protein, putative 0.0042 0.0026 0.0147
Toxoplasma gondii DNA/RNA non-specific endonuclease 0.0284 0.1588 1
Loa Loa (eye worm) type I phosphodiesterase/nucleotide pyrophosphatase 0.0074 0.0237 0.0373
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0309 0.1747 1
Schistosoma mansoni hypothetical protein 0.0179 0.0911 0.1437
Echinococcus multilocularis geminin 0.0179 0.0911 0.0911
Echinococcus granulosus histone acetyltransferase KAT2B 0.0042 0.0026 0.0092
Loa Loa (eye worm) hypothetical protein 0.0398 0.2326 0.367
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.011 0.0469 0.074
Loa Loa (eye worm) hypothetical protein 0.0148 0.0714 0.1126
Loa Loa (eye worm) hypothetical protein 0.0074 0.0237 0.0373
Echinococcus granulosus transferase 0.0074 0.0237 0.0843
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0473 0.2806 1
Loa Loa (eye worm) hypothetical protein 0.0074 0.0237 0.0373
Echinococcus granulosus neuropeptide s receptor 0.0454 0.2684 0.9567
Echinococcus multilocularis transferase 0.0074 0.0237 0.0237
Echinococcus multilocularis gpi ethanolamine phosphate transferase 3 0.0074 0.0237 0.0237
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0473 0.2806 1
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0042 0.0026 0.0162
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0074 0.0237 0.0373
Echinococcus granulosus Alpha N acetylgalactosaminidase 0.011 0.0469 0.1671
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0398 0.2326 0.8291
Trypanosoma cruzi DNA/RNA non-specific endonuclease protein-like, putative 0.0284 0.1588 1
Brugia malayi hypothetical protein 0.0074 0.0237 0.0373
Entamoeba histolytica phosphatidylinositol-glycan biosynthesis class O protein, putative 0.0074 0.0237 0.1354
Toxoplasma gondii melibiase subfamily protein 0.011 0.0469 0.2951
Echinococcus multilocularis ectonucleotide 0.0398 0.2326 0.2326
Entamoeba histolytica phosphatidylinositol-glycan biosynthesis class O protein, putative 0.0074 0.0237 0.1354
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0309 0.1747 1
Brugia malayi acetyltransferase, GNAT family protein 0.0142 0.067 0.1058
Echinococcus granulosus histone acetyltransferase KAT2B 0.0138 0.0645 0.2298
Schistosoma mansoni endonuclease related 0.0284 0.1588 0.2506
Brugia malayi Melibiase family protein 0.0074 0.0232 0.0365

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = 35 % Antagonist activity at rabbit Cav1.2 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current at 1000 nM by FLIPR calcium 4 assay ChEMBL. 20382537
Inhibition (functional) = 35 % Antagonist activity at rat Cav1.3 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current at 1000 nM by FLIPR calcium 4 assay ChEMBL. 20382537

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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