Detailed information for compound 1139853

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 357.427 | Formula: C18H19N3O3S
  • H donors: 3 H acceptors: 4 LogP: 2.42 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1c(CNCCNS(=O)(=O)c2ccccc2)ccc2c1nccc2
  • InChi: 1S/C18H19N3O3S/c22-18-15(9-8-14-5-4-10-20-17(14)18)13-19-11-12-21-25(23,24)16-6-2-1-3-7-16/h1-10,19,21-22H,11-13H2
  • InChiKey: XJQVBYSDYATUTD-UHFFFAOYSA-N  

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
Loa Loa (eye worm) hypothetical protein 0.0081 0.0649 0.3117
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0058 0.0353 0.1663
Brugia malayi Phosphatidylcholine:ceramide cholinephosphotransferase 2 0.0081 0.0649 0.3092
Brugia malayi Phosphatidylcholine:ceramide cholinephosphotransferase 1 0.0081 0.0649 0.3092
Onchocerca volvulus 0.011 0.1031 0.5641
Loa Loa (eye worm) hypothetical protein 0.0081 0.0649 0.3117
Toxoplasma gondii aldehyde dehydrogenase 0.0068 0.0487 0.6802
Entamoeba histolytica hypothetical membrane-spanning protein 0.0081 0.0649 0.1344
Trichomonas vaginalis hypothetical protein 0.0081 0.0649 0.0513
Echinococcus multilocularis neutral alpha glucosidase AB 0.0042 0.0143 0.029
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0042 0.0143 0.0688
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0329 0.3906 1
Schistosoma mansoni alpha-glucosidase 0.0163 0.1734 0.3693
Entamoeba histolytica hypothetical protein 0.0081 0.0649 0.1344
Trypanosoma brucei sphingomyelin/ceramide phosphorylethanolamine synthase, bifunctional 0.0081 0.0649 0.0513
Loa Loa (eye worm) hypothetical protein 0.0081 0.0649 0.3117
Brugia malayi Phosphatidylcholine:ceramide cholinephosphotransferase 1 0.0081 0.0649 0.3092
Brugia malayi Glycosyl hydrolases family 31 protein 0.0042 0.0143 0.0654
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0161 0.1699 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0068 0.0487 0.1025
Echinococcus multilocularis sphingomyelin synthase protein 1 0.0081 0.0649 0.1371
Trypanosoma brucei ceramide phosphorylethanolamine synthase 0.0081 0.0649 0.0513
Brugia malayi Phosphatidylcholine:ceramide cholinephosphotransferase 3 0.0081 0.0649 0.3092
Echinococcus multilocularis lysosomal alpha glucosidase 0.019 0.2081 0.4435
Brugia malayi Glycosyl hydrolases family 31 protein 0.019 0.2081 1
Schistosoma mansoni spingomyelin synthetase-related 0.0081 0.0649 0.1371
Schistosoma mansoni alpha glucosidase 0.0042 0.0143 0.029
Brugia malayi hypothetical protein 0.017 0.1822 0.8749
Schistosoma mansoni aldehyde dehydrogenase 0.0068 0.0487 0.1025
Schistosoma mansoni hypothetical protein 0.0388 0.4683 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0329 0.3906 0.3818
Loa Loa (eye worm) hypothetical protein 0.0081 0.0649 0.3117
Brugia malayi Sphingomyelin synthase-related 1 0.0081 0.0649 0.3092
Echinococcus granulosus lysosomal alpha glucosidase 0.019 0.2081 0.4435
Loa Loa (eye worm) hypothetical protein 0.0081 0.0649 0.3117
Trichomonas vaginalis conserved hypothetical protein 0.0081 0.0649 0.0513
Brugia malayi Calcitonin receptor-like protein seb-1 0.0058 0.0353 0.1663
Echinococcus granulosus neutral alpha glucosidase AB 0.0042 0.0143 0.029
Loa Loa (eye worm) hypothetical protein 0.0032 0.0008 0.0037
Loa Loa (eye worm) hypothetical protein 0.004 0.0111 0.0535
Echinococcus multilocularis lysosomal alpha glucosidase 0.019 0.2081 0.4435
Trichomonas vaginalis sphingomyelin synthetase, putative 0.0793 1 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0329 0.3906 0.3818
Trypanosoma cruzi sphingomyelin/ceramide phosphorylethanolamine synthase, bifunctional 0.0081 0.0649 1
Schistosoma mansoni alpha-glucosidase 0.0163 0.1734 0.3693
Schistosoma mansoni aldehyde dehydrogenase 0.0068 0.0487 0.1025
Plasmodium vivax sphingomyelin synthase 2, putative 0.0081 0.0649 0.5
Brugia malayi Phosphatidylcholine:ceramide cholinephosphotransferase 2 0.0081 0.0649 0.3092
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0329 0.3906 0.3818
Treponema pallidum fructose-bisphosphate aldolase 0.0329 0.3906 0.5
Plasmodium falciparum sphingomyelin synthase 2, putative 0.0081 0.0649 0.5
Loa Loa (eye worm) hypothetical protein 0.017 0.1822 0.8754
Loa Loa (eye worm) hypothetical protein 0.0058 0.0353 0.1694
Loa Loa (eye worm) cytochrome P450 family protein 0.0058 0.0345 0.1658
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0161 0.1699 1
Loa Loa (eye worm) hypothetical protein 0.0081 0.0649 0.3117
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0068 0.0487 0.1025
Entamoeba histolytica hypothetical protein 0.0081 0.0649 0.1344
Entamoeba histolytica hypothetical protein 0.0081 0.0649 0.1344
Echinococcus granulosus geminin 0.0388 0.4683 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0329 0.3906 0.3818
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0329 0.3906 0.3818
Trypanosoma brucei sphingomyelin/ceramide phosphorylethanolamine synthase, bifunctional 0.0081 0.0649 0.0513
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0058 0.0353 0.1694
Leishmania major phosphatidylcholine:ceramide cholinephosphotransferase 2 0.0081 0.0649 1
Entamoeba histolytica hypothetical protein 0.0081 0.0649 0.1344
Onchocerca volvulus 0.017 0.1822 1
Trichomonas vaginalis sphingomyelin synthetase, putative 0.0081 0.0649 0.0513
Loa Loa (eye worm) intermediate filament protein 0.0032 0.0008 0.0037
Plasmodium falciparum sphingomyelin synthase 1, putative 0.0081 0.0649 0.5
Plasmodium vivax sphingomyelin synthase 1, putative 0.0081 0.0649 0.5
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0161 0.1699 0.5
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0329 0.3906 1
Trypanosoma cruzi sphingomyelin/ceramide phosphorylethanolamine synthase, bifunctional 0.0081 0.0649 1
Giardia lamblia Fructose-bisphosphate aldolase 0.0329 0.3906 0.5
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0068 0.0487 0.6802
Brugia malayi Cytochrome P450 family protein 0.0058 0.0345 0.1627
Echinococcus granulosus sphingomyelin synthase protein 1 0.0081 0.0649 0.1371
Plasmodium falciparum sphingomyelin synthase 1, putative 0.0081 0.0649 0.5
Schistosoma mansoni hypothetical protein 0.0388 0.4683 1
Trichomonas vaginalis sphingomyelin synthetase, putative 0.0081 0.0649 0.0513
Brugia malayi latrophilin 2 splice variant baaae 0.004 0.0111 0.0501
Toxoplasma gondii hypothetical protein 0.0081 0.0649 1
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.019 0.2081 1
Trypanosoma brucei inositol phosphorylceramide synthase 0.0793 1 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0329 0.3906 0.3818
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0329 0.3906 0.3818
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0032 0.0008 0.0037
Schistosoma mansoni hypothetical protein 0.004 0.0111 0.0222
Echinococcus multilocularis geminin 0.0388 0.4683 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0329 0.3906 0.3818
Entamoeba histolytica hypothetical protein 0.0081 0.0649 0.1344

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) = 1.4 uM Growth inhibition of human HeLa cells after 48 hrs by MTT assay ChEMBL. 20359788
IC50 (functional) = 5.854 Growth inhibition of human HeLa cells after 48 hrs by MTT assay ChEMBL. 20359788

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 20359788

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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