TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 316.372 | Formula: C17H16O4S
H donors: 0 H acceptors: 3 LogP: 2.51 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: O=C1OC[C@@H]([C@@H]1c1ccccc1)c1ccc(cc1)S(=O)(=O)C
InChi: 1S/C17H16O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10,15-16H,11H2,1H3/t15-,16+/m1/s1
InChiKey: PHCFUFKRCHEUTJ-CVEARBPZSA-N

Network

Hover on a compound node to display the structore

Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

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

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.2247	0.3777	1
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0035	0.0029	0.0466
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.2247	0.3777	1
Plasmodium vivax	protoporphyrinogen oxidase, putative	0.0417	0.0675	1
Echinococcus granulosus	neuroligin	0.038	0.0613	0.1622
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0035	0.0029	0.0466
Mycobacterium tuberculosis	Possible oxidoreductase	0.0417	0.0675	0.0727
Trichomonas vaginalis	alpha-glucosidase, putative	0.0035	0.0029	0.0466
Loa Loa (eye worm)	hypothetical protein	0.0417	0.0675	0.1788
Loa Loa (eye worm)	hypothetical protein	0.038	0.0613	0.1622
Onchocerca volvulus		0.038	0.0613	0.8858
Mycobacterium ulcerans	protoporphyrinogen oxidase	0.0417	0.0675	0.0675
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0158	0.0237	0.0628
Onchocerca volvulus		0.038	0.0613	0.8858
Loa Loa (eye worm)	hypothetical protein	0.038	0.0613	0.1622
Loa Loa (eye worm)	hypothetical protein	0.0417	0.0675	0.1788
Onchocerca volvulus		0.038	0.0613	0.8858
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0029	0.0422
Trichomonas vaginalis	sucrase-isomaltase, putative	0.0035	0.0029	0.0466
Onchocerca volvulus		0.038	0.0613	0.8858
Mycobacterium ulcerans	monoamine oxidase	0.0417	0.0675	0.0675
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0158	0.0237	0.0628
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.038	0.0613	0.1622
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0035	0.0029	0.0076
Loa Loa (eye worm)	hypothetical protein	0.038	0.0613	0.1622
Trypanosoma cruzi	UDP-galactopyranose mutase	0.0417	0.0675	1
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0018	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.2247	0.3777	1
Loa Loa (eye worm)	carboxylesterase	0.038	0.0613	0.1622
Loa Loa (eye worm)	hypothetical protein	0.0417	0.0675	0.1788
Schistosoma mansoni	gliotactin	0.038	0.0613	0.1622
Echinococcus multilocularis	acetylcholinesterase	0.2247	0.3777	1
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0035	0.0029	1
Plasmodium falciparum	protoporphyrinogen oxidase	0.0417	0.0675	1
Loa Loa (eye worm)	hypothetical protein	0.0417	0.0675	0.1788
Echinococcus multilocularis	lysine specific histone demethylase 1A	0.0417	0.0675	0.1788
Mycobacterium tuberculosis	Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO)	0.5503	0.9294	1
Loa Loa (eye worm)	hypothetical protein	0.038	0.0613	0.1622
Trichomonas vaginalis	alpha-glucosidase, putative	0.0035	0.0029	0.0466
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.038	0.0613	0.1622
Echinococcus granulosus	lysine specific histone demethylase 1A	0.0417	0.0675	0.1788
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.038	0.0613	0.1622
Brugia malayi	MH2 domain containing protein	0.0116	0.0165	0.0438
Toxoplasma gondii	histone lysine-specific demethylase	0.0417	0.0675	1
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0158	0.0237	0.0628
Trichomonas vaginalis	alpha-glucosidase, putative	0.0035	0.0029	0.0466
Echinococcus granulosus	lysosomal alpha glucosidase	0.0158	0.0237	0.0628
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.592	1	1
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0018	0	0.5
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.038	0.0613	0.1622
Echinococcus granulosus	carboxylesterase 5A	0.2247	0.3777	1
Trichomonas vaginalis	alpha-glucosidase, putative	0.0035	0.0029	0.0466
Mycobacterium ulcerans	carboxylesterase, LipT	0.038	0.0613	0.0613
Brugia malayi	Carboxylesterase family protein	0.2247	0.3777	1
Echinococcus granulosus	acetylcholinesterase	0.2247	0.3777	1
Schistosoma mansoni	amine oxidase	0.0417	0.0675	0.1788
Trichomonas vaginalis	spcc417.12 protein, putative	0.038	0.0613	1
Loa Loa (eye worm)	carboxylesterase	0.038	0.0613	0.1622
Mycobacterium tuberculosis	Carboxylesterase LipT	0.038	0.0613	0.0659
Schistosoma mansoni	neuroligin 3 (S09 family)	0.038	0.0613	0.1622
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0018	0	0.5
Chlamydia trachomatis	protoporphyrinogen oxidase	0.0417	0.0675	0.5
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0035	0.0029	1
Leishmania major	alpha glucosidase II subunit, putative	0.0035	0.0029	0.0422
Brugia malayi	hypothetical protein	0.0417	0.0675	0.1788
Toxoplasma gondii	histone lysine-specific demethylase LSD1/BHC110/KDMA1A	0.0417	0.0675	1
Onchocerca volvulus		0.038	0.0613	0.8858
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.038	0.0613	1
Trypanosoma brucei	glucosidase, putative	0.0035	0.0029	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0116	0.0165	0.0438
Loa Loa (eye worm)	hypothetical protein	0.0417	0.0675	0.1788
Echinococcus granulosus	BC026374 protein S09 family	0.038	0.0613	0.1622
Loa Loa (eye worm)	hypothetical protein	0.038	0.0613	0.1622
Schistosoma mansoni	alpha-glucosidase	0.0136	0.02	0.0529
Echinococcus granulosus	lysine specific histone demethylase 1A	0.0417	0.0675	0.1788
Schistosoma mansoni	Protoporphyrinogen oxidase chloroplast/mitochondrial precursor	0.0417	0.0675	0.1788
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0158	0.0237	0.0628
Brugia malayi	hypothetical protein	0.038	0.0613	0.1622
Trichomonas vaginalis	maltase-glucoamylase, putative	0.0035	0.0029	0.0466
Trypanosoma cruzi	UDP-galactopyranose mutase	0.0417	0.0675	1
Echinococcus multilocularis	carboxylesterase 5A	0.2247	0.3777	1
Echinococcus granulosus	acetylcholinesterase	0.2247	0.3777	1
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.038	0.0613	0.0659
Schistosoma mansoni	BC026374 protein (S09 family)	0.038	0.0613	0.1622
Loa Loa (eye worm)	carboxylesterase	0.2247	0.3777	1
Loa Loa (eye worm)	hypothetical protein	0.0417	0.0675	0.1788
Loa Loa (eye worm)	hypothetical protein	0.038	0.0613	0.1622
Brugia malayi	Carboxylesterase family protein	0.038	0.0613	0.1622
Mycobacterium ulcerans	dehydrogenase	0.0417	0.0675	0.0675
Schistosoma mansoni	Lysine-specific histone demethylase 1	0.0417	0.0675	0.1788
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0035	0.0029	0.0076
Schistosoma mansoni	alpha-glucosidase	0.0136	0.02	0.0529
Onchocerca volvulus		0.0417	0.0675	1
Brugia malayi	Carboxylesterase family protein	0.2247	0.3777	1
Brugia malayi	Carboxylesterase family protein	0.038	0.0613	0.1622
Loa Loa (eye worm)	hypothetical protein	0.038	0.0613	0.1622
Brugia malayi	amine oxidase, flavin-containing family protein	0.0417	0.0675	0.1788
Brugia malayi	Carboxylesterase family protein	0.038	0.0613	0.1622
Leishmania major	UDP-galactopyranose mutase	0.0417	0.0675	1
Schistosoma mansoni	amine oxidase	0.0417	0.0675	0.1788
Loa Loa (eye worm)	transcription factor SMAD2	0.0116	0.0165	0.0438
Echinococcus multilocularis	BC026374 protein (S09 family)	0.038	0.0613	0.1622
Plasmodium vivax	hypothetical protein, conserved	0.0417	0.0675	1
Echinococcus granulosus	para nitrobenzyl esterase	0.038	0.0613	0.1622
Plasmodium vivax	hypothetical protein, conserved	0.0417	0.0675	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0029	0.0422
Mycobacterium ulcerans	oxidoreductase	0.0417	0.0675	0.0675
Echinococcus multilocularis		0.0417	0.0675	0.1788
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.038	0.0613	0.1622
Trichomonas vaginalis	alpha-glucosidase, putative	0.0035	0.0029	0.0466
Echinococcus multilocularis	protoporphyrinogen oxidase	0.0417	0.0675	0.1788
Plasmodium vivax	lysine-specific histone demethylase 1, putative	0.0417	0.0675	1
Loa Loa (eye worm)	acetylcholinesterase 1	0.2247	0.3777	1
Plasmodium falciparum	conserved Plasmodium protein, unknown function	0.0417	0.0675	1
Echinococcus multilocularis	para nitrobenzyl esterase	0.038	0.0613	0.1622
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0417	0.0675	0.0727
Brugia malayi	Carboxylesterase family protein	0.038	0.0613	0.1622
Schistosoma mansoni	alpha glucosidase	0.0035	0.0029	0.0076
Echinococcus multilocularis	acetylcholinesterase	0.2247	0.3777	1
Echinococcus multilocularis	neuroligin	0.038	0.0613	0.1622
Schistosoma mansoni	acetylcholinesterase	0.038	0.0613	0.1622
Echinococcus granulosus	neutral alpha glucosidase AB	0.0035	0.0029	0.0076
Plasmodium falciparum	lysine-specific histone demethylase 1, putative	0.0417	0.0675	1
Toxoplasma gondii	glycosyl hydrolase, family 31 protein	0.0035	0.0029	0.0422
Echinococcus multilocularis	neutral alpha glucosidase AB	0.0035	0.0029	0.0076
Brugia malayi	SWIRM domain containing protein	0.0417	0.0675	0.1788
Mycobacterium leprae	PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO)	0.0417	0.0675	0.5
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.038	0.0613	0.0659

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	> 100 uM	The compound was evaluated for its inhibitory activity against COX- 1.	ChEMBL.	11128651
IC50 (binding)	> 100 uM	The compound was evaluated for its inhibitory activity against COX- 2.	ChEMBL.	11128651
IC50 (binding)	> 100 uM	The compound was evaluated for its inhibitory activity against COX- 1.	ChEMBL.	11128651
IC50 (binding)	> 100 uM	The compound was evaluated for its inhibitory activity against COX- 2.	ChEMBL.	11128651

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

ChEMBL: CHEMBL89392

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.

Detailed information for compound 145637