Detailed information for compound 919510

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 362.398 | Formula: C21H14O4S
  • H donors: 1 H acceptors: 4 LogP: 4.98 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1cc2c(s1)C(=O)c1c(C2=O)cccc1O)CCc1ccccc1
  • InChi: 1S/C21H14O4S/c22-15(10-9-12-5-2-1-3-6-12)17-11-14-19(24)13-7-4-8-16(23)18(13)20(25)21(14)26-17/h1-8,11,23H,9-10H2
  • InChiKey: JQJMQMVJBRHPFN-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
Mycobacterium ulcerans hypothetical protein 0.0091 0.0371 0.1204
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0576 0.316 0.4365
Trypanosoma cruzi DNA/RNA non-specific endonuclease protein-like, putative 0.0346 0.1839 1
Leishmania major basic transcription factor 3a, putative 0.0072 0.0265 0.1442
Entamoeba histolytica transcription factor BTF3, putative 0.0072 0.0265 0.0484
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0106 0.0457 0.0392
Schistosoma mansoni endonuclease related 0.0346 0.1839 0.2423
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.007 0.0255 0.0095
Echinococcus multilocularis Alkaline phosphatase, core domain 0.0091 0.0371 0.0184
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0627 0.3456 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0627 0.3456 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0627 0.3456 1
Onchocerca volvulus 0.0576 0.316 0.4211
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0061 0.0201 0.0011
Echinococcus granulosus gpi ethanolamine phosphate transferase 3 0.0091 0.0371 0.0466
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0307 0.1612 1
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0091 0.0371 0.0184
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0576 0.316 0.4365
Loa Loa (eye worm) hypothetical protein 0.0485 0.264 0.3774
Echinococcus granulosus neuropeptide s receptor 0.0965 0.5398 1
Echinococcus granulosus ectonucleotide 0.0485 0.264 0.4769
Onchocerca volvulus 0.1243 0.6995 1
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0576 0.316 0.3028
Loa Loa (eye worm) hypothetical protein 0.0576 0.316 0.4518
Loa Loa (eye worm) hypothetical protein 0.0091 0.0371 0.0531
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0576 0.316 0.5756
Brugia malayi hypothetical protein 0.0091 0.0371 0.0531
Trypanosoma brucei endonuclease G, putative 0.0346 0.1839 1
Trypanosoma cruzi transcription factor btf3, putative 0.0072 0.0265 0.1442
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0307 0.1612 1
Brugia malayi Thrombospondin type 1 domain containing protein 0.1243 0.6995 1
Echinococcus multilocularis neuropeptide receptor A26 0.0965 0.5398 0.5309
Schistosoma mansoni hypothetical protein 0.1243 0.6995 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0627 0.3456 1
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0091 0.0371 0.0466
Giardia lamblia Fructose-bisphosphate aldolase 0.0627 0.3456 1
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.007 0.0255 0.0095
Trypanosoma cruzi transcription factor btf3, putative 0.0072 0.0265 0.1442
Toxoplasma gondii NAC domain-containing protein 0.0072 0.0265 0.1442
Trichomonas vaginalis conserved hypothetical protein 0.0072 0.0265 0.0419
Echinococcus multilocularis Alpha N acetylgalactosaminidase 0.0106 0.0457 0.0272
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0163 0.0786 0.0875
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0576 0.316 0.5756
Schistosoma mansoni transcription factor btf3 0.0072 0.0265 0.011
Plasmodium falciparum GPI ethanolamine phosphate transferase 3, putative 0.0091 0.0371 1
Echinococcus granulosus Alpha N acetylgalactosaminidase 0.0106 0.0457 0.0629
Trypanosoma brucei transcription factor BTF3, putative 0.0072 0.0265 0.1442
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0576 0.316 0.4365
Echinococcus multilocularis transcription factor btf3 0.0072 0.0265 0.0076
Echinococcus granulosus histone acetyltransferase KAT2B 0.0158 0.0759 0.1202
Loa Loa (eye worm) hypothetical protein 0.0091 0.0371 0.0531
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0485 0.264 0.4769
Echinococcus multilocularis ectonucleotide 0.0485 0.264 0.2497
Treponema pallidum fructose-bisphosphate aldolase 0.0627 0.3456 0.5
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0576 0.316 0.5756
Leishmania major DNA/RNA non-specific endonuclease-like protein 0.0346 0.1839 1
Brugia malayi acetyltransferase, GNAT family protein 0.0163 0.0786 0.1123
Schistosoma mansoni hypothetical protein 0.0193 0.0963 0.1135
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0576 0.316 0.3028
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0485 0.264 0.2497
Brugia malayi jmjC domain containing protein 0.0059 0.019 0.0272
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0576 0.316 0.3028
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0576 0.316 0.4365
Echinococcus multilocularis geminin 0.0193 0.0963 0.0787
Loa Loa (eye worm) thrombospondin type 1 domain-containing protein 0.1243 0.6995 1
Trypanosoma brucei endonuclease G, putative 0.0346 0.1839 1
Toxoplasma gondii aldehyde dehydrogenase 0.0061 0.0201 0.1095
Echinococcus multilocularis neuropeptide s receptor 0.0965 0.5398 0.5309
Brugia malayi Melibiase family protein 0.007 0.0255 0.0365
Plasmodium falciparum basic transcription factor 3b, putative 0.0072 0.0265 0.7141
Toxoplasma gondii DNA/RNA non-specific endonuclease 0.0346 0.1839 1
Echinococcus granulosus geminin 0.0193 0.0963 0.1587
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0307 0.1612 1
Schistosoma mansoni hypothetical protein 0.0193 0.0963 0.1135
Trichomonas vaginalis conserved hypothetical protein 0.0072 0.0265 0.0419
Trypanosoma cruzi DNA/RNA non-specific endonuclease protein-like, putative 0.0346 0.1839 1
Brugia malayi jmjC domain containing protein 0.0059 0.019 0.0272
Echinococcus granulosus transferase 0.0091 0.0371 0.0466
Echinococcus granulosus neuropeptide receptor A26 0.0965 0.5398 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0627 0.3456 1
Schistosoma mansoni hypothetical protein 0.0091 0.0371 0.0266
Loa Loa (eye worm) acetyltransferase 0.0163 0.0786 0.1123
Leishmania major endonuclease G, putative 0.0346 0.1839 1
Echinococcus granulosus Endonuclease G 0.0346 0.1839 0.325
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0061 0.0201 0.1095
Entamoeba histolytica phosphatidylinositol-glycan biosynthesis class O protein, putative 0.0091 0.0371 0.0801
Plasmodium falciparum histone acetyltransferase GCN5 0.0044 0.0103 0.2766
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0576 0.316 0.3028
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0106 0.0457 0.0392
Schistosoma mansoni aldehyde dehydrogenase 0.0061 0.0201 0.0016
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0576 0.316 0.5756
Loa Loa (eye worm) hypothetical protein 0.016 0.0767 0.1097
Echinococcus multilocularis gpi ethanolamine phosphate transferase 1 0.0091 0.0371 0.0184
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0048 0.0126 0.0683
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0106 0.0457 0.0392
Trypanosoma brucei GPI ethanolamine phosphate transferase 3, putative 0.0091 0.0371 0.2019
Brugia malayi Type I phosphodiesterase / nucleotide pyrophosphatase family protein 0.0576 0.316 0.4518
Brugia malayi Type I phosphodiesterase / nucleotide pyrophosphatase family protein 0.0091 0.0371 0.0531
Echinococcus multilocularis Glycoside hydrolase, family 27 0.0106 0.0457 0.0272
Schistosoma mansoni hypothetical protein 0.0091 0.0371 0.0266
Schistosoma mansoni aldehyde dehydrogenase 0.0061 0.0201 0.0016
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0061 0.0201 0.0144
Echinococcus granulosus transcription factor btf3 0.0072 0.0265 0.0265
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0163 0.0786 0.0607
Brugia malayi hypothetical protein 0.016 0.0767 0.1097
Brugia malayi endonuclease G, mitochondrial precursor 0.0346 0.1839 0.2629
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0059 0.019 0.0123
Onchocerca volvulus 0.0576 0.316 0.4211
Entamoeba histolytica phosphatidylinositol-glycan biosynthesis class O protein, putative 0.0091 0.0371 0.0801
Brugia malayi hypothetical protein 0.0091 0.0371 0.0531
Trypanosoma cruzi endonuclease G, putative 0.0346 0.1839 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0627 0.3456 1
Loa Loa (eye worm) hypothetical protein 0.007 0.0255 0.0365
Plasmodium vivax basic transcription factor 3b, putative 0.0072 0.0265 1
Schistosoma mansoni hypothetical protein 0.0091 0.0371 0.0266
Loa Loa (eye worm) hypothetical protein 0.0091 0.0371 0.0531
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0627 0.3456 1
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0576 0.316 0.5756
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0091 0.0371 0.0184
Loa Loa (eye worm) hypothetical protein 0.0576 0.316 0.4518
Trypanosoma brucei endonuclease G, putative 0.0346 0.1839 1
Schistosoma mansoni hypothetical protein 0.0091 0.0371 0.0266
Echinococcus multilocularis gpi ethanolamine phosphate transferase 3 0.0091 0.0371 0.0184
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0627 0.3456 1
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0106 0.0457 0.0392
Echinococcus multilocularis transferase 0.0091 0.0371 0.0184
Echinococcus granulosus lysine specific demethylase 5A 0.0059 0.019 0.0123
Trypanosoma cruzi endonuclease G, putative 0.0346 0.1839 1
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0048 0.0126 0.0683
Onchocerca volvulus 0.016 0.0767 0.0598
Loa Loa (eye worm) ICD-1 protein 0.0072 0.0265 0.0379
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0627 0.3456 1
Trichomonas vaginalis alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative 0.007 0.0255 0.0389
Leishmania major ethanolamine phosphotransferase, putative 0.0091 0.0371 0.2019
Brugia malayi beta-NAC-like protein 0.0072 0.0265 0.0379
Loa Loa (eye worm) hypothetical protein 0.0576 0.316 0.4518
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0048 0.0126 0.4737
Toxoplasma gondii melibiase subfamily protein 0.0106 0.0457 0.2487
Brugia malayi AEL166Cp 0.0091 0.0371 0.0531
Echinococcus multilocularis Endonuclease G 0.0346 0.1839 0.1681
Entamoeba histolytica hypothetical protein 0.0072 0.0265 0.0484
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0576 0.316 0.3028
Giardia lamblia Phosphatidylinositol-glycan biosynthesis, class O protein 0.0091 0.0371 0.0801
Loa Loa (eye worm) jmjC domain-containing protein 0.0059 0.019 0.0272
Loa Loa (eye worm) type I phosphodiesterase/nucleotide pyrophosphatase 0.0091 0.0371 0.0531
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0091 0.0371 0.0266
Loa Loa (eye worm) hypothetical protein 0.0091 0.0371 0.0531
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0576 0.316 0.3028
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0627 0.3456 1
Trichomonas vaginalis conserved hypothetical protein 0.0072 0.0265 0.0419

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 30 umol/L Antihyperproliferative activity against human HaCaT cells assessed as inhibition of cell growth after 48 hrs by phase contrast microscopy ChEMBL. 24964246

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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