TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 352.404 | Formula: C20H16O4S
H donors: 1 H acceptors: 4 LogP: 3.94 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)c1ccc(c(c1)c1ccc(cc1)S(=O)(=O)C)c1ccccc1
InChi: 1S/C20H16O4S/c1-25(23,24)17-10-7-15(8-11-17)19-13-16(20(21)22)9-12-18(19)14-5-3-2-4-6-14/h2-13H,1H3,(H,21,22)
InChiKey: ZOHVOQTYCQKZLK-UHFFFAOYSA-N

Network

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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

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Clustering layers

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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

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0057	0.2835	0.2718
Echinococcus granulosus	fetal alzheimer antigen falz	0.0026	0.0496	0.0471
Echinococcus granulosus	Mastin	0.0021	0.016	0.0135
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0027	0.0596	0.5
Loa Loa (eye worm)	hypothetical protein	0.002	0.0083	0.0057
Plasmodium vivax	cysteine repeat modular protein 1, putative	0.0154	1	1
Echinococcus multilocularis	zinc finger protein	0.0023	0.0242	0.0217
Schistosoma mansoni	tar DNA-binding protein	0.0073	0.3991	0.3975
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0027	0.0596	1
Echinococcus granulosus	glycoprotein Antigen 5	0.0021	0.016	0.0135
Loa Loa (eye worm)	PHD-finger family protein	0.0024	0.0333	0.0307
Schistosoma mansoni	cercarial elastase (S01 family)	0.0021	0.016	0.0135
Schistosoma mansoni	cercarial elastase (S01 family)	0.0021	0.016	0.0135
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0021	0.016	0.0135
Loa Loa (eye worm)	hypothetical protein	0.0049	0.2218	0.2198
Loa Loa (eye worm)	hypothetical protein	0.002	0.0083	0.0057
Schistosoma mansoni	hypothetical protein	0.0024	0.0333	0.0307
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0041	0.1643	0.1621
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0073	0.3991	0.3975
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0027	0.0596	1
Echinococcus granulosus	tissue type plasminogen activator	0.0154	1	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0154	1	0.5
Schistosoma mansoni	cercarial elastase (S01 family)	0.0021	0.016	0.0135
Echinococcus multilocularis	enteropeptidase	0.0021	0.016	0.0135
Echinococcus granulosus	lamin dm0	0.0031	0.0875	0.0851
Schistosoma mansoni	cercarial elastase (S01 family)	0.0021	0.016	0.0135
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0596	0.0571
Echinococcus granulosus	intermediate filament protein	0.0031	0.0875	0.0851
Echinococcus multilocularis	transmembrane protease serine 3	0.0021	0.016	0.0135
Echinococcus multilocularis	Mastin	0.0021	0.016	0.0135
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0027	0.0596	0.5
Loa Loa (eye worm)	hypothetical protein	0.0082	0.4622	0.4608
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0027	0.0596	0.5
Schistosoma mansoni	cercarial elastase (S01 family)	0.0021	0.016	0.0135
Mycobacterium ulcerans	acyl-CoA synthetase	0.0027	0.0596	1
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0027	0.0596	1
Schistosoma mansoni	lamin	0.0031	0.0875	0.0851
Onchocerca volvulus		0.0027	0.0596	0.0443
Loa Loa (eye worm)	hypothetical protein	0.0021	0.016	0.0135
Loa Loa (eye worm)	trypsin family protein	0.0021	0.016	0.0135
Loa Loa (eye worm)	hypothetical protein	0.0047	0.2055	0.2034
Echinococcus multilocularis	Peptidase S1 S6, chymotrypsin Hap	0.0021	0.016	0.0135
Loa Loa (eye worm)	hypothetical protein	0.0021	0.016	0.0135
Brugia malayi	AMP-binding enzyme family protein	0.0027	0.0596	0.0443
Schistosoma mansoni	aminopeptidase PILS (M01 family)	0.0021	0.016	0.0135
Schistosoma mansoni	hypothetical protein	0.0039	0.1484	0.1462
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0069	0.3679	0.3662
Mycobacterium ulcerans	acyl-CoA synthetase	0.0027	0.0596	1
Echinococcus granulosus	lamin	0.0031	0.0875	0.0851
Schistosoma mansoni	cercarial elastase (S01 family)	0.0021	0.016	0.0135
Loa Loa (eye worm)	hypothetical protein	0.0154	1	1
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0021	0.016	0.0135
Schistosoma mansoni	lamin	0.0031	0.0875	0.0851
Loa Loa (eye worm)	hypothetical protein	0.0021	0.016	0.0135
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0041	0.1643	0.1621
Schistosoma mansoni	cercarial elastase (S01 family)	0.0021	0.016	0.0135
Echinococcus multilocularis	tar DNA binding protein	0.0073	0.3991	0.3975
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0021	0.016	0.0135
Loa Loa (eye worm)	bromodomain containing protein	0.002	0.0079	0.0053
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0057	0.2835	0.2816
Schistosoma mansoni	cercarial elastase (S01 family)	0.0021	0.016	0.0135
Echinococcus multilocularis	lamin	0.0031	0.0875	0.0851
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0833	0.0809
Echinococcus multilocularis	subfamily S1A unassigned peptidase (S01 family)	0.0021	0.016	0.0135
Onchocerca volvulus		0.0154	1	1
Schistosoma mansoni	tar DNA-binding protein	0.0073	0.3991	0.3975
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0069	0.3679	0.3662
Loa Loa (eye worm)	hypothetical protein	0.0021	0.016	0.0135
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0596	0.0571
Echinococcus multilocularis	glycoprotein Antigen 5	0.0021	0.016	0.0135
Schistosoma mansoni	cercarial elastase (S01 family)	0.0021	0.016	0.0135
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0027	0.0596	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0027	0.0596	1
Loa Loa (eye worm)	hypothetical protein	0.002	0.0083	0.0057
Brugia malayi	PHD-finger family protein	0.0029	0.0699	0.0548
Loa Loa (eye worm)	hypothetical protein	0.0039	0.1484	0.1462
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0031	0.0875	0.0851
Loa Loa (eye worm)	hypothetical protein	0.0021	0.016	0.0135
Schistosoma mansoni	zinc finger protein	0.0023	0.0242	0.0217
Mycobacterium ulcerans	hypothetical protein	0.0021	0.016	0.1511
Brugia malayi	intermediate filament protein	0.0031	0.0875	0.0727
Toxoplasma gondii	kringle domain-containing protein	0.0154	1	0.5
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0057	0.2835	0.2718
Brugia malayi	Bromodomain containing protein	0.0044	0.1846	0.1713
Loa Loa (eye worm)	TK/ROR protein kinase	0.0154	1	1
Schistosoma mansoni	tar DNA-binding protein	0.0073	0.3991	0.3975
Entamoeba histolytica	acyl-coA synthetase, putative	0.0027	0.0596	0.5
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0875	0.0851
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0021	0.016	0.0135
Echinococcus granulosus	tar DNA binding protein	0.0073	0.3991	0.3975
Loa Loa (eye worm)	intermediate filament protein	0.0031	0.0875	0.0851
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0596	0.0571
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0027	0.0596	0.5
Brugia malayi	Intermediate filament tail domain containing protein	0.0031	0.0875	0.0727
Echinococcus granulosus	transmembrane protease serine 3	0.0021	0.016	0.0135
Loa Loa (eye worm)	hypothetical protein	0.0044	0.1852	0.183
Loa Loa (eye worm)	hypothetical protein	0.002	0.0083	0.0057
Schistosoma mansoni	tar DNA-binding protein	0.0073	0.3991	0.3975
Echinococcus multilocularis	tissue type plasminogen activator	0.0154	1	1
Loa Loa (eye worm)	hypothetical protein	0.0021	0.016	0.0135
Echinococcus multilocularis	lamin dm0	0.0031	0.0875	0.0851
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0021	0.016	0.0135
Brugia malayi	Kringle domain containing protein	0.0154	1	1
Loa Loa (eye worm)	hypothetical protein	0.0057	0.2835	0.2816
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0021	0.016	0.0135
Brugia malayi	AMP-binding enzyme family protein	0.0027	0.0596	0.0443
Loa Loa (eye worm)	hypothetical protein	0.002	0.0083	0.0057
Onchocerca volvulus		0.0031	0.0875	0.0727
Brugia malayi	Bromodomain containing protein	0.0086	0.4989	0.4907
Schistosoma mansoni	cercarial elastase (S01 family)	0.0021	0.016	0.0135
Schistosoma mansoni	cercarial elastase (S01 family)	0.0021	0.016	0.0135
Echinococcus granulosus	enteropeptidase	0.0021	0.016	0.0135
Echinococcus granulosus	Peptidase S1 S6 chymotrypsin Hap	0.0021	0.016	0.0135
Loa Loa (eye worm)	RNA binding protein	0.0073	0.3991	0.3975
Echinococcus multilocularis	musashi	0.0031	0.0875	0.0851
Brugia malayi	latrophilin 2 splice variant baaae	0.0039	0.1484	0.1345
Echinococcus granulosus	zinc finger protein	0.0023	0.0242	0.0217
Schistosoma mansoni	intermediate filament proteins	0.0031	0.0875	0.0851
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0021	0.016	0.0135
Brugia malayi	AMP-binding enzyme family protein	0.0027	0.0596	0.0443
Onchocerca volvulus		0.0031	0.0875	0.0727
Echinococcus granulosus	subfamily S1A unassigned peptidase S01 family	0.0021	0.016	0.0135
Brugia malayi	RNA recognition motif domain containing protein	0.0073	0.3991	0.3893
Brugia malayi	RNA binding protein	0.0073	0.3991	0.3893
Plasmodium falciparum	cysteine repeat modular protein 1	0.0154	1	1
Loa Loa (eye worm)	hypothetical protein	0.0021	0.016	0.0135
Leishmania major	hypothetical protein, conserved	0.0154	1	1
Brugia malayi	TAR-binding protein	0.0073	0.3991	0.3893
Schistosoma mansoni	bromodomain containing protein	0.0073	0.3985	0.3969
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0027	0.0596	1
Schistosoma mansoni	hypothetical protein	0.0154	1	1
Mycobacterium ulcerans	hypothetical protein	0.0027	0.0596	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0027	0.0596	1
Schistosoma mansoni	hypothetical protein	0.0021	0.016	0.0135
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0026	0.0496	0.0471
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.002	0.0083	0.5
Schistosoma mansoni	hypothetical protein	0.0021	0.016	0.0135
Schistosoma mansoni	tar DNA-binding protein	0.0073	0.3991	0.3975
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0026	0.0496	0.0471
Loa Loa (eye worm)	TAR-binding protein	0.0073	0.3991	0.3975
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.002	0.0083	0.139

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 232 uM	In vitro inhibitory concentration against ovine COX-1	ChEMBL.	10230611
IC50 (binding)	= 232 uM	In vitro inhibitory concentration against ovine COX-1	ChEMBL.	10230611
IC50 (binding)	> 300 uM	In vitro inhibitory concentration against recombinant human Prostaglandin G/H synthase 2 obtained from baculovirus	ChEMBL.	10230611
IC50 (binding)	> 300 uM	In vitro inhibitory concentration against recombinant human Prostaglandin G/H synthase 2 obtained from baculovirus	ChEMBL.	10230611
Selectivity ratio (binding)	< 0.77	Selectivity ratio of COX-1 by COX-2	ChEMBL.	10230611
Selectivity ratio (binding)	< 0.77	Selectivity ratio of COX-1 by COX-2	ChEMBL.	10230611

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: CHEMBL426767

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 306367