Detailed information for compound 75603

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 315.344 | Formula: C16H13NO4S
  • H donors: 0 H acceptors: 4 LogP: 1.2 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1OCC(=C1c1cccnc1)c1ccc(cc1)S(=O)(=O)C
  • InChi: 1S/C16H13NO4S/c1-22(19,20)13-6-4-11(5-7-13)14-10-21-16(18)15(14)12-3-2-8-17-9-12/h2-9H,10H2,1H3
  • InChiKey: BPJSCCVQEPCKGQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens prostaglandin-endoperoxide synthase 2 (prostaglandin G/H synthase and cyclooxygenase) Starlite/ChEMBL References

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) AUR protein kinase 0.0132 0.3827 0.4106
Trypanosoma cruzi 6-phosphogluconate dehydrogenase, decarboxylating, putative 0.0117 0.3262 0.3333
Giardia lamblia Aurora kinase 0.0132 0.3827 0.3659
Toxoplasma gondii fructose-1,6-bisphosphate aldolase 0.0281 0.9258 1
Loa Loa (eye worm) animal heme peroxidase 0.0032 0.0167 0.0134
Brugia malayi 6-phosphogluconate dehydrogenase, decarboxylating, putative 0.0117 0.3262 0.3405
Trypanosoma brucei aurora B kinase 0.0132 0.3827 0.3961
Echinococcus multilocularis pyruvate kinase 0.0034 0.0264 0.0285
Loa Loa (eye worm) hypothetical protein 0.0032 0.0167 0.0134
Plasmodium vivax glucose-6-phosphate isomerase, putative 0.0051 0.0867 0.067
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0147 0.4379 1
Trypanosoma cruzi 6-phosphogluconate dehydrogenase, decarboxylating 0.007 0.1543 0.1422
Mycobacterium leprae PROBABLE 6-PHOSPHOGLUCONATE DEHYDROGENASE GND1 0.0117 0.3262 0.7286
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0147 0.4379 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.0264 0.024
Loa Loa (eye worm) pyruvate kinase 0.0034 0.0264 0.024
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0147 0.4379 1
Chlamydia trachomatis glucose-6-phosphate isomerase 0.0051 0.0867 0.188
Brugia malayi serine/threonine kinase 12 0.0132 0.3827 0.4026
Schistosoma mansoni transcription initiation factor iia (tfiia) gamma chain 0.0047 0.0729 0.0619
Leishmania major protein kinase, putative 0.0132 0.3827 0.3961
Loa Loa (eye worm) pyruvate kinase 0.0034 0.0264 0.024
Trichomonas vaginalis glucosamine-6-phosphate isomerase, putative 0.0036 0.0306 0.0043
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0302 1 1
Loa Loa (eye worm) fructose-bisphosphate aldolase 1 0.0281 0.9258 1
Plasmodium falciparum glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase 0.0036 0.0306 0.0046
Brugia malayi 6-phosphogluconolactonase family protein 0.0122 0.3469 0.3632
Treponema pallidum glucose-6-phosphate 1-dehydrogenase 0.0122 0.3469 0.2849
Trypanosoma cruzi aurora B kinase, putative 0.0132 0.3827 0.3961
Loa Loa (eye worm) hypothetical protein 0.0051 0.0867 0.0893
Giardia lamblia Glucose-6-phosphate 1-dehydrogenase 0.0036 0.0306 0.0043
Entamoeba histolytica protein kinase, putative 0.0132 0.3827 0.3632
Loa Loa (eye worm) animal heme peroxidase 0.0032 0.0167 0.0134
Brugia malayi glucose phosphate isomerase a 0.0051 0.0867 0.077
Mycobacterium tuberculosis Probable 6-phosphogluconolactonase DevB (6PGL) 0.0087 0.2173 0.4639
Entamoeba histolytica protein kinase , putative 0.0132 0.3827 0.3632
Trypanosoma cruzi 6-phosphogluconolactonase, putative 0.0122 0.3469 0.3563
Schistosoma mansoni fructose 16-bisphosphate aldolase 0.0281 0.9258 1
Trichomonas vaginalis glucosamine-6-phosphate isomerase, putative 0.0036 0.0306 0.0043
Plasmodium vivax 6-phosphogluconate dehydrogenase, decarboxylating, putative 0.0117 0.3262 0.3333
Loa Loa (eye worm) pgd protein 0.0117 0.3262 0.3493
Trypanosoma brucei fructose-bisphosphate aldolase, glycosomal, putative 0.0281 0.9258 1
Schistosoma mansoni pyruvate kinase 0.0034 0.0264 0.0107
Loa Loa (eye worm) pyruvate kinase 0.0034 0.0264 0.024
Trichomonas vaginalis glucose-6-phosphate isomerase, putative 0.0051 0.0867 0.0619
Trichomonas vaginalis glucosamine-6-phosphate isomerase, putative 0.0036 0.0306 0.0043
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0302 1 1
Echinococcus granulosus 6 phosphogluconate dehydrogenase 0.0117 0.3262 0.3405
Trichomonas vaginalis AGC family protein kinase 0.0132 0.3827 0.3659
Plasmodium vivax fructose 1,6-bisphosphate aldolase, putative 0.0281 0.9258 1
Trypanosoma brucei glucose-6-phosphate isomerase, glycosomal 0.0051 0.0867 0.067
Trypanosoma cruzi fructose-bisphosphate aldolase, glycosomal, putative 0.0281 0.9258 1
Schistosoma mansoni pyruvate kinase 0.0034 0.0264 0.0107
Loa Loa (eye worm) animal heme peroxidase 0.0032 0.0167 0.0134
Trypanosoma cruzi glucosamine-6-phosphate isomerase, putative 0.0036 0.0306 0.0046
Trypanosoma brucei 6-phosphogluconolactonase 0.0122 0.3469 0.3563
Echinococcus multilocularis fructose 1,6 bisphosphate aldolase 0.0281 0.9258 1
Echinococcus multilocularis 6 phosphogluconate dehydrogenase 0.0117 0.3262 0.3523
Trypanosoma cruzi glucose-6-phosphate isomerase, glycosomal, putative 0.0051 0.0867 0.067
Giardia lamblia Glucose-6-phosphate isomerase 0.0051 0.0867 0.0619
Trypanosoma brucei glucosamine-6-phosphate isomerase, putative 0.0036 0.0306 0.0046
Trypanosoma cruzi fructose-bisphosphate aldolase, glycosomal, putative 0.0281 0.9258 1
Loa Loa (eye worm) fructose-bisphosphate aldolase 2 0.0281 0.9258 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.0167 0.0134
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0302 1 1
Leishmania major 6-phosphogluconate dehydrogenase, decarboxylating, putative 0.0117 0.3262 0.3333
Mycobacterium ulcerans 6-phosphogluconate dehydrogenase 0.0117 0.3262 0.7286
Loa Loa (eye worm) hypothetical protein 0.0032 0.0167 0.0134
Chlamydia trachomatis 6-phosphogluconolactonase 0.0122 0.3469 1
Loa Loa (eye worm) blistered cuticle protein 3 0.0032 0.0167 0.0134
Treponema pallidum 6-phosphogluconate dehydrogenase 0.0117 0.3262 0.2623
Toxoplasma gondii 6-phosphogluconate dehydrogenase 0.0117 0.3262 0.3333
Entamoeba histolytica protein kinase domain containing protein 0.0132 0.3827 0.3632
Loa Loa (eye worm) hypothetical protein 0.0032 0.0167 0.0134
Trypanosoma cruzi glucose-6-phosphate isomerase, glycosomal, putative 0.0051 0.0867 0.067
Mycobacterium tuberculosis Probable glucose-6-phosphate isomerase Pgi (GPI) (phosphoglucose isomerase) (phosphohexose isomerase) (phi) 0.0051 0.0867 0.1464
Entamoeba histolytica serine/threonine- protein kinase 6 , putative 0.0132 0.3827 0.3632
Mycobacterium tuberculosis Probable 6-phosphogluconate dehydrogenase Gnd1 0.0117 0.3262 0.7286
Entamoeba histolytica serine/threonine- protein kinase 6, putative 0.0132 0.3827 0.3632
Plasmodium falciparum fructose-bisphosphate aldolase 0.0281 0.9258 1
Brugia malayi Pyruvate kinase, M2 isozyme 0.0034 0.0264 0.0107
Schistosoma mansoni glucosamine-6-phosphate isomerase 0.0036 0.0306 0.0153
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0302 1 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.0167 0.0134
Giardia lamblia Fructose-bisphosphate aldolase 0.0302 1 1
Plasmodium vivax serine/threonine protein kinase 6, putative 0.0132 0.3827 0.3961
Plasmodium falciparum glucose-6-phosphate isomerase 0.0051 0.0867 0.067
Trichomonas vaginalis AGC family protein kinase 0.0132 0.3827 0.3659
Echinococcus granulosus 6 phosphogluconolactonase 0.0122 0.3469 0.3632
Echinococcus granulosus aurora kinase A 0.0132 0.3827 0.4026
Echinococcus multilocularis fructose 1,6 bisphosphate aldolase 0.0281 0.9258 1
Treponema pallidum fructose-bisphosphate aldolase 0.0302 1 1
Schistosoma mansoni fructose 16-bisphosphate aldolase 0.0281 0.9258 1
Echinococcus granulosus glucose 6 phosphate isomerase 0.0051 0.0867 0.077
Leishmania major fructose-1,6-bisphosphate aldolase 0.0281 0.9258 1
Echinococcus multilocularis 6 phosphogluconolactonase 0.0122 0.3469 0.3747
Entamoeba histolytica serine/threonine protein kinase 6, putative 0.0132 0.3827 0.3632
Loa Loa (eye worm) animal heme peroxidase 0.0032 0.0167 0.0134
Trichomonas vaginalis 3-hydroxyisobutyrate dehydrogenase, putative 0.0117 0.3262 0.3079
Entamoeba histolytica glucose-6-phosphate isomerase, putative 0.0051 0.0867 0.0579
Loa Loa (eye worm) hypothetical protein 0.0032 0.0167 0.0134
Brugia malayi Pyruvate kinase, muscle isozyme 0.0034 0.0264 0.0107
Trypanosoma cruzi 6-phosphogluconolactonase, putative 0.0122 0.3469 0.3563
Toxoplasma gondii aurora kinase 0.0132 0.3827 0.3961
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0302 1 1
Brugia malayi serine/threonine protein kinase 6 0.0132 0.3827 0.4026
Loa Loa (eye worm) hypothetical protein 0.0032 0.0167 0.0134
Echinococcus granulosus pyruvate kinase 0.0034 0.0264 0.0107
Brugia malayi fructose-bisphosphate aldolase 1 0.0281 0.9258 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0302 1 1
Trichomonas vaginalis AGC family protein kinase 0.0132 0.3827 0.3659
Trichomonas vaginalis glucose-6-phosphate isomerase, putative 0.0051 0.0867 0.0619
Trichomonas vaginalis 6-phosphogluconate dehydrogenase, putative 0.0117 0.3262 0.3079
Plasmodium falciparum serine/threonine protein kinase, putative 0.0132 0.3827 0.3961
Loa Loa (eye worm) AUR protein kinase 0.0132 0.3827 0.4106
Echinococcus multilocularis pyruvate kinase 0.0034 0.0264 0.0285
Entamoeba histolytica protein kinase, putative 0.0132 0.3827 0.3632
Trichomonas vaginalis 6-phosphogluconate dehydrogenase, putative 0.0117 0.3262 0.3079
Echinococcus multilocularis aurora kinase A 0.0132 0.3827 0.4134
Schistosoma mansoni serine/threonine protein kinase 0.0132 0.3827 0.4026
Mycobacterium leprae Probable 6-phosphogluconolactonase DevB (6PGL) 0.0122 0.3469 0.7789
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0302 1 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.0167 0.0134
Brugia malayi serine/threonine-protein kinase 6 0.0132 0.3827 0.4026
Giardia lamblia 6-phosphogluconate dehydrogenase, decarboxylating 0.0117 0.3262 0.3079
Plasmodium vivax glucose-6-phosphate 1-dehydrogenase, putative 0.0036 0.0306 0.0046
Echinococcus granulosus fructose 16 bisphosphate aldolase 0.0281 0.9258 1
Loa Loa (eye worm) phosphoglucose isomerase 0.0051 0.0867 0.0893
Loa Loa (eye worm) hypothetical protein 0.0032 0.0167 0.0134
Echinococcus multilocularis glucose 6 phosphate isomerase 0.0051 0.0867 0.0936
Onchocerca volvulus Pyruvate kinase homolog 0.0034 0.0264 1
Schistosoma mansoni 6-phosphogluconolactonase 0.0122 0.3469 0.3632
Echinococcus granulosus pyruvate kinase 0.0034 0.0264 0.0107
Echinococcus multilocularis serine:threonine protein kinase 12 B 0.0132 0.3827 0.4134
Mycobacterium tuberculosis Probable 6-phosphogluconate dehydrogenase, decarboxylating Gnd2 0.0117 0.3262 0.7286
Leishmania major glucosamine-6-phosphate isomerase, putative 0.0036 0.0306 0.0046
Toxoplasma gondii 6-phosphogluconate dehydrogenase 0.0117 0.3262 0.3333
Echinococcus granulosus serine:threonine protein kinase 12 B 0.0132 0.3827 0.4026
Loa Loa (eye worm) hypothetical protein 0.0032 0.0167 0.0134
Onchocerca volvulus Pyruvate kinase homolog 0.0034 0.0264 1
Echinococcus multilocularis fructose 1,6 bisphosphate aldolase 0.0281 0.9258 1
Trypanosoma cruzi glucosamine-6-phosphate isomerase, putative 0.0036 0.0306 0.0046
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0302 1 1
Brugia malayi fructose-bisphosphate aldolase 2 0.0281 0.9258 1
Trypanosoma cruzi fructose-bisphosphate aldolase, glycosomal, putative 0.0281 0.9258 1
Mycobacterium leprae Probable glucose-6-phosphate isomerase Pgi (phosphoglucose isomerase) (phosphohexose isomerase) (PHI) 0.0051 0.0867 0.1464
Trichomonas vaginalis 6-phosphogluconolactonase, putative 0.0036 0.0306 0.0043
Echinococcus granulosus fructose 16 bisphosphate aldolase 0.0281 0.9258 1
Chlamydia trachomatis 6-phosphogluconate dehydrogenase 0.0117 0.3262 0.9354
Schistosoma mansoni protein kinase 0.0132 0.3827 0.4026
Mycobacterium ulcerans glucose-6-phosphate isomerase 0.0051 0.0867 0.1464
Loa Loa (eye worm) hypothetical protein 0.0032 0.0167 0.0134
Giardia lamblia Glucosamine-6-phosphate deaminase 0.0036 0.0306 0.0043
Loa Loa (eye worm) AUR protein kinase 0.0132 0.3827 0.4106
Loa Loa (eye worm) hypothetical protein 0.0032 0.0167 0.0134
Loa Loa (eye worm) hypothetical protein 0.0032 0.0167 0.0134
Trypanosoma cruzi 6-phosphogluconate dehydrogenase, decarboxylating, putative 0.0047 0.0729 0.0517
Echinococcus multilocularis fructose bisphosphate aldolase class I 0.0281 0.9258 1
Mycobacterium ulcerans 6-phosphogluconolactonase 0.0122 0.3469 0.7789
Schistosoma mansoni 6-phosphogluconate dehydrogenase 0.0117 0.3262 0.3405
Mycobacterium ulcerans 6-phosphogluconate dehydrogenase 0.0117 0.3262 0.7286
Plasmodium falciparum 6-phosphogluconate dehydrogenase, decarboxylating, putative 0.0117 0.3262 0.3333
Onchocerca volvulus Pyruvate kinase homolog 0.0034 0.0264 1
Trypanosoma cruzi fructose-bisphosphate aldolase, glycosomal, putative 0.0281 0.9258 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.0167 0.0134
Toxoplasma gondii glucose-6-phosphate 1-dehydrogenase 0.0036 0.0306 0.0046
Leishmania major 6-phosphogluconolactonase 0.0122 0.3469 0.3563
Schistosoma mansoni glucose-6-phosphate isomerase 0.0051 0.0867 0.077
Trypanosoma brucei 6-phosphogluconate dehydrogenase, decarboxylating 0.0117 0.3262 0.3333
Toxoplasma gondii fructose-bisphosphate aldolase, putative 0.0281 0.9258 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0302 1 1
Schistosoma mansoni 6-phosphogluconolactonase 0.0122 0.3469 0.3632
Toxoplasma gondii glucose-6-phosphate isomerase GPI 0.0051 0.0867 0.067
Leishmania major glucose-6-phosphate isomerase 0.0051 0.0867 0.067
Echinococcus granulosus fructose 16 bisphosphate aldolase 0.0281 0.9258 1
Toxoplasma gondii fructose-1,6-bisphosphate aldolase 0.0281 0.9258 1
Echinococcus granulosus fructose bisphosphate aldolase class I 0.0281 0.9258 1
Echinococcus multilocularis peroxidasin 0.0032 0.0167 0.018
Trichomonas vaginalis AGC family protein kinase 0.0132 0.3827 0.3659
Loa Loa (eye worm) 6-phosphogluconolactonase 0.0122 0.3469 0.3717
Giardia lamblia Glucosamine-6-phosphate deaminase 0.0036 0.0306 0.0043

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 5 uM In vitro inhibitory activity against human whole cells (CHO) Prostaglandin G/H synthase 2 ChEMBL. 10406640
IC50 (binding) > 5 uM In vitro inhibitory activity against human whole cells (CHO) Prostaglandin G/H synthase 2 ChEMBL. 10406640
IC50 (binding) > 33 uM In vitro inhibitory activity against human whole blood Prostaglandin G/H synthase 2 ChEMBL. 10406640
IC50 (binding) > 33 uM In vitro inhibitory activity against human whole blood Prostaglandin G/H synthase 2 ChEMBL. 10406640

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

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.