TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 411.308 | Formula: C17H12BrFO2S2
H donors: 0 H acceptors: 2 LogP: 5.22 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: Fc1ccc(cc1)c1csc(c1c1ccc(cc1)S(=O)(=O)C)Br
InChi: 1S/C17H12BrFO2S2/c1-23(20,21)14-8-4-12(5-9-14)16-15(10-22-17(16)18)11-2-6-13(19)7-3-11/h2-10H,1H3
InChiKey: LJHFFRGTFPFMNK-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
Leishmania major	histone deacetylase, putative	0.0165	0.8579	0.8549
Echinococcus multilocularis	histone deacetylase 6	0.0165	0.8579	0.8549
Echinococcus multilocularis	histone deacetylase 6	0.0165	0.8579	0.8549
Schistosoma mansoni	peroxidasin	0.0063	0.2211	0.2047
Echinococcus granulosus	histone deacetylase	0.0165	0.8579	0.8549
Loa Loa (eye worm)	hypothetical protein	0.0063	0.2211	0.2047
Schistosoma mansoni	histone deacetylase 4 5	0.0165	0.8579	0.8549
Echinococcus granulosus	histone deacetylase 7	0.0165	0.8579	0.8549
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0052	0.1472	0.1293
Echinococcus granulosus	histone deacetylase 1	0.0188	1	1
Brugia malayi	Animal haem peroxidase family protein	0.0063	0.2211	0.2047
Schistosoma mansoni	histone deacetylase 4 5	0.0165	0.8579	0.8549
Echinococcus multilocularis	peroxidasin	0.0063	0.2211	0.2047
Echinococcus granulosus	histone deacetylase 3	0.0188	1	1
Trypanosoma cruzi	histone deacetylase, putative	0.009	0.3891	0.3762
Trichomonas vaginalis	histone deacetylase, putative	0.0188	1	1
Echinococcus granulosus	peroxidasin	0.0063	0.2211	0.2047
Loa Loa (eye worm)	hypothetical protein	0.0063	0.2211	0.2047
Trichomonas vaginalis	histone deacetylase, putative	0.0188	1	1
Loa Loa (eye worm)	hypothetical protein	0.0063	0.2211	0.2047
Trypanosoma brucei	histone deacetylase 4	0.0165	0.8579	0.8549
Trypanosoma brucei	histone deacetylase 2	0.009	0.3891	0.3762
Loa Loa (eye worm)	hypothetical protein	0.009	0.3891	0.3762
Trichomonas vaginalis	histone deacetylase 1, 2 ,3, putative	0.0188	1	1
Brugia malayi	Animal haem peroxidase family protein	0.0063	0.2211	0.2047
Giardia lamblia	Histone deacetylase	0.0188	1	0.5
Brugia malayi	Histone deacetylase 1	0.0188	1	1
Echinococcus granulosus	histone deacetylase 6	0.0165	0.8579	0.8549
Loa Loa (eye worm)	blistered cuticle protein 3	0.0063	0.2211	0.2047
Loa Loa (eye worm)	hypothetical protein	0.0063	0.2211	0.2047
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0047	0.1179	0.0993
Toxoplasma gondii	histone deacetylase HDAC4	0.009	0.3891	0.3762
Loa Loa (eye worm)	hypothetical protein	0.0063	0.2211	0.2047
Trypanosoma cruzi	histone deacetylase 1, putative	0.0188	1	1
Leishmania major	histone deacetylase, putative	0.0188	1	1
Loa Loa (eye worm)	animal heme peroxidase	0.0063	0.2211	0.2047
Loa Loa (eye worm)	histone deacetylase 7A	0.0165	0.8579	0.8549
Echinococcus multilocularis	histone deacetylase	0.0165	0.8579	0.8549
Loa Loa (eye worm)	hypothetical protein	0.0063	0.2211	0.2047
Loa Loa (eye worm)	histone deacetylase 3	0.0188	1	1
Echinococcus granulosus	histone deacetylase 6	0.0165	0.8579	0.8549
Loa Loa (eye worm)	hypothetical protein	0.0063	0.2211	0.2047
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0052	0.1472	1
Trichomonas vaginalis	histone deacetylase 1, 2 ,3, putative	0.0188	1	1
Trichomonas vaginalis	histone deacetylase, putative	0.0188	1	1
Trypanosoma brucei	histone deacetylase 1	0.0188	1	1
Toxoplasma gondii	histone deacetylase HDAC2	0.0188	1	1
Schistosoma mansoni	histone deacetylase hda2	0.009	0.3891	0.3762
Trichomonas vaginalis	histone deacetylase, putative	0.0188	1	1
Leishmania major	histone deacetylase, putative	0.0165	0.8579	0.8549
Toxoplasma gondii	histone deacetylase HDAC5	0.009	0.3891	0.3762
Brugia malayi	histone deacetylase 11	0.009	0.3891	0.3762
Schistosoma mansoni	histone deacetylase 1 2 3	0.009	0.3891	0.3762
Echinococcus multilocularis	histone deacetylase 1	0.0188	1	1
Schistosoma mansoni	aldehyde dehydrogenase	0.0052	0.1472	0.1293
Onchocerca volvulus	Histone deacetylase 10 homolog	0.009	0.3891	1
Loa Loa (eye worm)	hypothetical protein	0.0075	0.2928	0.278
Plasmodium falciparum	histone deacetylase 1	0.0188	1	1
Loa Loa (eye worm)	animal heme peroxidase	0.0063	0.2211	0.2047
Loa Loa (eye worm)	hypothetical protein	0.0063	0.2211	0.2047
Trypanosoma cruzi	histone deacetylase, putative	0.0165	0.8579	0.8549
Trichomonas vaginalis	histone deacetylase, putative	0.0188	1	1
Trypanosoma cruzi	histone deacetylase, putative	0.0165	0.8579	0.8549
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0047	0.1179	0.0993
Loa Loa (eye worm)	hypothetical protein	0.0063	0.2211	0.2047
Loa Loa (eye worm)	hypothetical protein	0.0063	0.2211	0.2047
Schistosoma mansoni	peroxidasin	0.0063	0.2211	0.2047
Echinococcus granulosus	histone deacetylase 6	0.0165	0.8579	0.8549
Toxoplasma gondii	histone deacetylase HDAC1	0.0165	0.8579	0.8549
Loa Loa (eye worm)	hypothetical protein	0.0063	0.2211	0.2047
Plasmodium vivax	histone deacetylase 2, putative	0.0165	0.8579	0.7674
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0052	0.1472	0.1293
Wolbachia endosymbiont of Brugia malayi	fructose-1,6-bisphosphatase	0.0031	0.0206	0.5
Echinococcus granulosus	histone deacetylase 8	0.009	0.3891	0.3762
Loa Loa (eye worm)	animal heme peroxidase	0.0063	0.2211	0.2047
Trypanosoma cruzi	histone deacetylase 1, putative	0.0188	1	1
Schistosoma mansoni	aldehyde dehydrogenase	0.0052	0.1472	0.1293
Trichomonas vaginalis	histone deacetylase 1, 2 ,3, putative	0.0188	1	1
Plasmodium vivax	histone deacetylase, putative	0.0165	0.8579	0.7674
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0052	0.1472	0.1293
Schistosoma mansoni	lipoxygenase	0.0047	0.1179	0.0993
Trypanosoma cruzi	histone deacetylase, putative	0.0165	0.8579	0.8549
Trypanosoma cruzi	histone deacetylase, putative	0.009	0.3891	0.3762
Loa Loa (eye worm)	hypothetical protein	0.0063	0.2211	0.2047
Loa Loa (eye worm)	histone deacetylase 1	0.0188	1	1
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0052	0.1472	1
Brugia malayi	Peroxidasin	0.0063	0.2211	0.2047
Brugia malayi	Blistered cuticle protein 3	0.0063	0.2211	0.2047
Mycobacterium leprae	possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ).	0.0028	0	0.5
Schistosoma mansoni	histone deacetylase hda2	0.0165	0.8579	0.8549
Loa Loa (eye worm)	histone deacetylase 11	0.009	0.3891	0.3762
Schistosoma mansoni	histone deacetylase	0.0188	1	1
Loa Loa (eye worm)	animal heme peroxidase	0.0063	0.2211	0.2047
Trypanosoma brucei	histone deacetylase 3	0.0165	0.8579	0.8549
Toxoplasma gondii	aldehyde dehydrogenase	0.0052	0.1472	0.1293
Loa Loa (eye worm)	hypothetical protein	0.0063	0.2211	0.2047
Echinococcus multilocularis	histone deacetylase 8	0.009	0.3891	0.3762
Trypanosoma brucei	histone deacetylase, putative	0.0165	0.8579	0.8549
Trichomonas vaginalis	histone deacetylase, putative	0.0188	1	1
Brugia malayi	Animal haem peroxidase family protein	0.0063	0.2211	0.2047
Brugia malayi	Histone deacetylase family protein	0.0165	0.8579	0.8549
Brugia malayi	Animal haem peroxidase family protein	0.0063	0.2211	0.2047
Brugia malayi	hypothetical protein	0.0063	0.2211	0.2047
Brugia malayi	histone deacetylase 1 (HD1)	0.0188	1	1
Echinococcus multilocularis	histone deacetylase 6	0.0165	0.8579	0.8549
Echinococcus multilocularis	histone deacetylase 7	0.0165	0.8579	0.8549
Entamoeba histolytica	histone deacetylase, putative	0.0188	1	1
Loa Loa (eye worm)	histone deacetylase	0.0165	0.8579	0.8549
Schistosoma mansoni	histone deacetylase	0.0188	1	1
Loa Loa (eye worm)	hypothetical protein	0.0075	0.2928	0.278
Plasmodium vivax	histone deacetylase 1, putative	0.0188	1	1
Loa Loa (eye worm)	hypothetical protein	0.0188	1	1
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0052	0.1472	1
Loa Loa (eye worm)	hypothetical protein	0.0063	0.2211	0.2047
Brugia malayi	Animal haem peroxidase family protein	0.0063	0.2211	0.2047
Echinococcus multilocularis	histone deacetylase 3	0.0188	1	1
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0052	0.1472	1
Toxoplasma gondii	histone deacetylase HDAC3	0.0188	1	1
Brugia malayi	Histone deacetylase family protein	0.0165	0.8579	0.8549
Leishmania major	histone deacetylase, putative	0.0188	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	> 30 uM	Inhibitory activity of the compound against human recombinant Prostaglandin G/H synthase 2 expressed in microsomes taken from baculovirus infected Sf9 cells	ChEMBL.	No reference
IC50 (binding)	> 30 uM	Inhibitory activity of the compound against human recombinant Prostaglandin G/H synthase 2 expressed in microsomes taken from baculovirus infected Sf9 cells	ChEMBL.	No reference
IC50 (binding)	> 50 uM	Inhibitory activity of the compound against human recombinant Prostaglandin G/H synthase 1 expressed in microsomes taken from baculovirus infected Sf9 cells	ChEMBL.	No reference
IC50 (binding)	> 50 uM	Inhibitory activity of the compound against human recombinant Prostaglandin G/H synthase 1 expressed in microsomes taken from baculovirus infected Sf9 cells	ChEMBL.	No reference
IC50 (binding)	> 100 uM	Inhibitory activity against human recombinant Prostaglandin G/H synthase 1	ChEMBL.	No reference
IC50 (binding)	> 100 uM	Inhibitory activity against human recombinant Prostaglandin G/H synthase 2	ChEMBL.	No reference
IC50 (binding)	> 100 uM	Inhibitory activity against human recombinant Prostaglandin G/H synthase 1	ChEMBL.	No reference
IC50 (binding)	> 100 uM	Inhibitory activity against human recombinant Prostaglandin G/H synthase 2	ChEMBL.	No reference

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: CHEMBL97935

Bibliographic References

No literature references available for this target.

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

Detailed information for compound 162639