Detailed information for compound 1074697

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 336.364 | Formula: C18H12N2O3S
  • H donors: 0 H acceptors: 3 LogP: 2.27 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N1c2ccccc2Sc2c1cccc2)CN1C(=O)C=CC1=O
  • InChi: 1S/C18H12N2O3S/c21-16-9-10-17(22)19(16)11-18(23)20-12-5-1-3-7-14(12)24-15-8-4-2-6-13(15)20/h1-10H,11H2
  • InChiKey: RKAFERWDDYWOQW-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
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative 0.007 0.1653 0.645
Wolbachia endosymbiont of Brugia malayi glyceraldehyde-3-phosphate dehydrogenase, GapA 0.007 0.1653 0.5
Echinococcus multilocularis fructose 1,6 bisphosphate aldolase 0.0093 0.2509 1
Trichomonas vaginalis glucosylceramidase, putative 0.0174 0.5432 0.5432
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0265 0.8735 0.9389
Brugia malayi fructose-bisphosphate aldolase 2 0.0093 0.2509 0.2698
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.007 0.1653 0.645
Trypanosoma cruzi fructose-bisphosphate aldolase, glycosomal, putative 0.0093 0.2509 1
Brugia malayi Glyceraldehyde 3-phosphate dehydrogenase 0.007 0.1653 0.1778
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.007 0.1653 0.1653
Loa Loa (eye worm) glyceraldehyde-3-phosphate dehydrogenase 0.0048 0.0871 0.084
Schistosoma mansoni fructose 16-bisphosphate aldolase 0.0093 0.2509 0.2694
Schistosoma mansoni family C48 unassigned peptidase (C48 family) 0.0068 0.16 0.1716
Echinococcus granulosus fructose 16 bisphosphate aldolase 0.0093 0.2509 1
Trichomonas vaginalis glucosylceramidase, putative 0.0265 0.8735 0.8735
Trypanosoma brucei glyceraldehyde 3-phosphate dehydrogenase, cytosolic 0.007 0.1653 0.645
Loa Loa (eye worm) glyceraldehyde 3-phosphate dehydrogenase 0.0046 0.0783 0.0744
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.007 0.1653 0.645
Plasmodium vivax fructose 1,6-bisphosphate aldolase, putative 0.0093 0.2509 1
Trichomonas vaginalis glucosylceramidase, putative 0.0174 0.5432 0.5432
Entamoeba histolytica glyceraldehyde-3-phosphate dehydrogenase, putative 0.007 0.1653 0.157
Trichomonas vaginalis flap endonuclease-1, putative 0.0027 0.0099 0.0099
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.007 0.1653 0.1773
Echinococcus granulosus fructose 16 bisphosphate aldolase 0.0093 0.2509 1
Leishmania major glyceraldehyde 3-phosphate dehydrogenase, glycosomal 0.007 0.1653 0.645
Trypanosoma cruzi glyceraldehyde-3-phosphate dehydrogenase, putative 0.0046 0.0782 0.2834
Trichomonas vaginalis glucosylceramidase, putative 0.0265 0.8735 0.8735
Chlamydia trachomatis glyceraldehyde-3-phosphate dehydrogenase 0.007 0.1653 0.5
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.007 0.1653 0.1773
Schistosoma mansoni glutaminase 0.0281 0.9297 1
Onchocerca volvulus Glucosylceramidase homolog 0.0174 0.5432 0.5
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative 0.007 0.1653 0.645
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.007 0.1653 0.645
Echinococcus granulosus sentrin specific protease 8 0.0068 0.16 0.6229
Toxoplasma gondii fructose-1,6-bisphosphate aldolase 0.0093 0.2509 1
Trichomonas vaginalis glucosylceramidase, putative 0.0265 0.8735 0.8735
Schistosoma mansoni fructose 16-bisphosphate aldolase 0.0093 0.2509 0.2694
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.007 0.1653 0.1653
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.007 0.1653 0.1773
Echinococcus granulosus glyceraldehyde 3 phosphate dehydrogenase 0.0046 0.0783 0.284
Trypanosoma brucei fructose-bisphosphate aldolase, glycosomal, putative 0.0093 0.2509 1
Echinococcus multilocularis glyceraldehyde 3 phosphate dehydrogenase 0.007 0.1653 0.645
Echinococcus multilocularis fructose 1,6 bisphosphate aldolase 0.0093 0.2509 1
Echinococcus multilocularis sentrin specific protease 8 0.0068 0.16 0.6229
Toxoplasma gondii glyceraldehyde-3-phosphate dehydrogenase GAPDH2 0.007 0.1653 0.645
Loa Loa (eye worm) glyceraldehyde-3-phosphate dehydrogenase 0.0048 0.0871 0.084
Trichomonas vaginalis glucosylceramidase, putative 0.0265 0.8735 0.8735
Trichomonas vaginalis glucosylceramidase, putative 0.0174 0.5432 0.5432
Leishmania major fructose-1,6-bisphosphate aldolase 0.0093 0.2509 1
Echinococcus granulosus glyceraldehyde 3 phosphate dehydrogenase 0.007 0.1653 0.645
Loa Loa (eye worm) Ulp1 protease 0.0068 0.16 0.1632
Brugia malayi Flap endonuclease-1 0.0027 0.0099 0.0106
Trypanosoma cruzi fructose-bisphosphate aldolase, glycosomal, putative 0.0093 0.2509 1
Trypanosoma brucei glyceraldehyde-3-phosphate dehydrogenase, putative 0.0046 0.0782 0.2834
Echinococcus granulosus glyceraldehyde 3 phosphate dehydrogenase 0.007 0.1653 0.645
Trypanosoma brucei glyceraldehyde 3-phosphate dehydrogenase, glycosomal 0.007 0.1653 0.645
Entamoeba histolytica glyceraldehyde-3-phosphate dehydrogenase, putative 0.007 0.1653 0.157
Echinococcus multilocularis fructose 1,6 bisphosphate aldolase 0.0093 0.2509 1
Trypanosoma cruzi fructose-bisphosphate aldolase, glycosomal, putative 0.0093 0.2509 1
Trichomonas vaginalis glutaminase, putative 0.0281 0.9297 0.9297
Trichomonas vaginalis Clan CE, family C48, Ulp1-like cysteine peptidase 0.0068 0.16 0.16
Trichomonas vaginalis glucosylceramidase, putative 0.0174 0.5432 0.5432
Giardia lamblia Glyceraldehyde 3-phosphate dehydrogenase 0.0046 0.0782 0.069
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.007 0.1653 0.1653
Loa Loa (eye worm) fructose-bisphosphate aldolase 2 0.0093 0.2509 0.262
Loa Loa (eye worm) fructose-bisphosphate aldolase 1 0.0093 0.2509 0.262
Leishmania major glyceraldehyde 3-phosphate dehydrogenase, glycosomal 0.007 0.1653 0.645
Trypanosoma brucei glyceraldehyde 3-phosphate dehydrogenase, glycosomal 0.007 0.1653 0.645
Loa Loa (eye worm) glyceraldehyde 3-phosphate dehydrogenase 0.0046 0.0783 0.0744
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.0265 0.8735 0.9396
Trichomonas vaginalis glucosylceramidase, putative 0.0183 0.5771 0.5771
Trichomonas vaginalis Sentrin-specific protease, putative 0.0068 0.16 0.16
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.007 0.1653 0.645
Toxoplasma gondii fructose-1,6-bisphosphate aldolase 0.0093 0.2509 1
Loa Loa (eye worm) hypothetical protein 0.0046 0.0783 0.0744
Plasmodium falciparum fructose-bisphosphate aldolase 0.0093 0.2509 1
Trichomonas vaginalis Clan CE, family C48, Ulp1-like cysteine peptidase 0.0068 0.16 0.16
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.007 0.1653 0.1773
Mycobacterium ulcerans glutaminase 0.0281 0.9297 1
Echinococcus multilocularis glyceraldehyde 3 phosphate dehydrogenase 0.007 0.1653 0.645
Loa Loa (eye worm) glutaminase 2 0.0281 0.9297 1
Brugia malayi glutaminase DH11.1 0.0281 0.9297 1
Trichomonas vaginalis Clan CE, family C48, Ulp1-like cysteine peptidase 0.0068 0.16 0.16
Brugia malayi Ulp1 protease family, C-terminal catalytic domain containing protein 0.0068 0.16 0.1721
Toxoplasma gondii glyceraldehyde-3-phosphate dehydrogenase GAPDH1 0.007 0.1653 0.645
Echinococcus multilocularis glyceraldehyde 3 phosphate dehydrogenase 0.0046 0.0783 0.284
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0147 0.444 1
Leishmania major glyceraldehyde-3-phosphate dehydrogenase-like protein 0.0046 0.0782 0.2834
Trichomonas vaginalis glucosylceramidase, putative 0.0174 0.5432 0.5432
Brugia malayi fructose-bisphosphate aldolase 1 0.0093 0.2509 0.2698
Trichomonas vaginalis glucosylceramidase, putative 0.0174 0.5432 0.5432
Entamoeba histolytica Ulp1 protease family, C-terminal catalytic domain containing protein 0.0068 0.16 0.1516
Trichomonas vaginalis glucosylceramidase, putative 0.0265 0.8735 0.8735
Trypanosoma cruzi fructose-bisphosphate aldolase, glycosomal, putative 0.0093 0.2509 1
Giardia lamblia Glyceraldehyde 3-phosphate dehydrogenase 0.007 0.1653 0.157
Toxoplasma gondii fructose-bisphosphate aldolase, putative 0.0093 0.2509 1
Plasmodium vivax glyceraldehyde-3-phosphate dehydrogenase, putative 0.007 0.1653 0.645
Loa Loa (eye worm) glutaminase 0.0281 0.9297 1
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative 0.007 0.1653 0.645
Trypanosoma cruzi hypothetical protein 0.0068 0.16 0.6229
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0147 0.444 0.3646
Trypanosoma cruzi glyceraldehyde-3-phosphate dehydrogenase, putative 0.0046 0.0782 0.2834
Trichomonas vaginalis glucosylceramidase, putative 0.0183 0.5771 0.5771
Echinococcus granulosus fructose 16 bisphosphate aldolase 0.0093 0.2509 1
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0147 0.444 1
Echinococcus granulosus fructose bisphosphate aldolase class I 0.0093 0.2509 1
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0046 0.0783 0.0783
Trichomonas vaginalis glucosylceramidase, putative 0.0265 0.8735 0.8735
Echinococcus multilocularis fructose bisphosphate aldolase class I 0.0093 0.2509 1
Plasmodium falciparum glyceraldehyde-3-phosphate dehydrogenase 0.007 0.1653 0.645
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.007 0.1653 0.1653
Entamoeba histolytica glyceraldehyde-3-phosphate dehydrogenase, putative 0.007 0.1653 0.157
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.007 0.1653 0.1653
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0046 0.0783 0.0783
Trichomonas vaginalis glucosylceramidase, putative 0.0174 0.5432 0.5432

Activities

Activity type Activity value Assay description Source Reference
IZ (functional) = 17 mm Antifungal activity against Candida albicans NCIM 300 at 10 ug/ml after 2 to 3 days by serial plate dilution method ChEMBL. 19651462
IZ (functional) = 20 mm Antibacterial activity against Escherichia coli ATCC 25922 at 10 ug/ml after 24 hrs by disc diffusion method ChEMBL. 19651462
MIC (functional) = 10 ug ml-1 Antibacterial activity against Escherichia coli ATCC 25922 after 24 hrs by disc diffusion method ChEMBL. 19651462
MIC (functional) = 20 ug ml-1 Antifungal activity against Candida albicans NCIM 300 after 2 to 3 days by serial plate dilution method ChEMBL. 19651462

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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