TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 257.308 | Formula: C14H11NO2S
H donors: 0 H acceptors: 2 LogP: 3 Rotable bonds: 1
Rule of 5 violations (Lipinski): 1
SMILES: Cc1ccc(cc1)C1=NS(=O)(=O)c2c1cccc2
InChi: 1S/C14H11NO2S/c1-10-6-8-11(9-7-10)14-12-4-2-3-5-13(12)18(16,17)15-14/h2-9H,1H3
InChiKey: XPLPZTWVLNDRLM-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
Trichomonas vaginalis	conserved hypothetical protein	0.0799	0.1689	0.5
Echinococcus multilocularis	epidermal growth factor receptor	0.022	0.0354	0.0354
Echinococcus multilocularis	caspase 2	0.0081	0.0032	0.0032
Brugia malayi	MBOAT family protein	0.0799	0.1689	0.1668
Echinococcus multilocularis	o acyltransferase (membrane bound) domain	0.0799	0.1689	0.1689
Echinococcus granulosus	insulin receptor	0.0189	0.0281	0.0249
Echinococcus granulosus	sterol O acyltransferase 1	0.1019	0.2195	0.217
Schistosoma mansoni	tyrosine kinase	0.022	0.0354	0.0323
Trichomonas vaginalis	conserved hypothetical protein	0.0799	0.1689	0.5
Echinococcus granulosus	Membrane bound O acyl transferase MBOAT	0.0799	0.1689	0.1662
Loa Loa (eye worm)	diacylglycerol acyltransferase	0.0179	0.0259	0.0239
Echinococcus granulosus	diacylglycerol O acyltransferase 1	0.4405	1	1
Brugia malayi	Furin-like cysteine rich region family protein	0.022	0.0354	0.033
Trypanosoma cruzi	glycerol uptake protein, putative	0.0799	0.1689	1
Loa Loa (eye worm)	hhat protein	0.0799	0.1689	0.1672
Schistosoma mansoni	tyrosine kinase	0.0147	0.0186	0.0154
Echinococcus granulosus	o acyltransferase membrane bound domain	0.0799	0.1689	0.1662
Leishmania major	hypothetical protein, conserved	0.0799	0.1689	1
Brugia malayi	MBOAT family protein	0.0799	0.1689	0.1668
Loa Loa (eye worm)	MBOAT family protein	0.0799	0.1689	0.1672
Loa Loa (eye worm)	diacylglycerol acyltransferase	0.4405	1	1
Echinococcus multilocularis	lysophospholipid acyltransferase 7	0.0799	0.1689	0.1689
Trichomonas vaginalis	transmembrane protein nessy, putative	0.0799	0.1689	0.5
Leishmania major	glycerol uptake protein, putative	0.0799	0.1689	1
Schistosoma mansoni	sterol O-acyltransferase 1	0.1019	0.2195	0.217
Toxoplasma gondii	acyl-CoA:diacylglycerol acyltransferase 1-related enzyme	0.4405	1	1
Loa Loa (eye worm)	TK/INSR protein kinase	0.0189	0.0281	0.0261
Echinococcus granulosus	epidermal growth factor receptor	0.0147	0.0186	0.0154
Echinococcus multilocularis	protein cysteine N palmitoyltransferase	0.0799	0.1689	0.1689
Loa Loa (eye worm)	membrane bound O-acyltransferase domain containing 1	0.0799	0.1689	0.1672
Schistosoma mansoni	tyrosine kinase	0.0189	0.0281	0.0249
Echinococcus granulosus	insulin growth factor 1 receptor beta	0.0189	0.0281	0.0249
Schistosoma mansoni	o-acyltransferase (membrane bound) domain containing protein	0.0799	0.1689	0.1662
Onchocerca volvulus		0.0799	0.1689	1
Schistosoma mansoni	tyrosine kinase	0.0145	0.0181	0.0149
Entamoeba histolytica	hypothetical protein	0.0799	0.1689	0.5
Loa Loa (eye worm)	hhat protein	0.0799	0.1689	0.1672
Loa Loa (eye worm)	hypothetical protein	0.0799	0.1689	0.1672
Toxoplasma gondii	acyl-CoA:cholesterol acyltransferase alpha ACAT1-alpha	0.4405	1	1
Entamoeba histolytica	vacuolar protein sorting 26	0.0799	0.1689	0.5
Schistosoma mansoni	o-acyltransferase (membrane bound) domain containing protein	0.0799	0.1689	0.1662
Schistosoma mansoni	tyrosine kinase	0.0147	0.0186	0.0154
Echinococcus multilocularis	insulin receptor	0.0189	0.0281	0.0281
Schistosoma mansoni	leukocyte receptor cluster (lrc) member 4 protein	0.0799	0.1689	0.1662
Loa Loa (eye worm)	hypothetical protein	0.0799	0.1689	0.1672
Brugia malayi	MBOAT family protein	0.0799	0.1689	0.1668
Entamoeba histolytica	membrane-bound O-acyltransferase (MBOAT ) family protein	0.0799	0.1689	0.5
Plasmodium falciparum	diacylglycerol O-acyltransferase	0.4405	1	0.5
Trypanosoma cruzi	GUP1, putative	0.0799	0.1689	1
Plasmodium vivax	diacylglycerol O-acyltransferase, putative	0.4405	1	0.5
Echinococcus multilocularis	epidermal growth factor receptor	0.0147	0.0186	0.0186
Trypanosoma cruzi	glycerol uptake protein, putative	0.0799	0.1689	1
Echinococcus granulosus	epidermal growth factor receptor	0.022	0.0354	0.0323
Schistosoma mansoni	hypothetical protein	0.0799	0.1689	0.1662
Loa Loa (eye worm)	hypothetical protein	0.022	0.0353	0.0334
Toxoplasma gondii	hypothetical protein	0.0799	0.1689	0.1468
Schistosoma mansoni	tyrosine kinase	0.0145	0.0181	0.0149
Loa Loa (eye worm)	TK/EGFR protein kinase	0.022	0.0354	0.0335
Schistosoma mansoni	zinc finger protein	0.0799	0.1689	0.1662
Echinococcus granulosus	o acyltransferase membrane bound domain	0.0799	0.1689	0.1662
Schistosoma mansoni	membrane-bound acyltransferase/hhat	0.0799	0.1689	0.1662
Leishmania major	glycerol uptake protein, putative	0.0799	0.1689	1
Loa Loa (eye worm)	hypothetical protein	0.0799	0.1689	0.1672
Echinococcus multilocularis	sterol O acyltransferase 1	0.1019	0.2195	0.2195
Trichomonas vaginalis	porcupine, putative	0.0799	0.1689	0.5
Echinococcus multilocularis	o acyltransferase (membrane bound) domain	0.0799	0.1689	0.1689
Echinococcus multilocularis	o acyltransferase (membrane bound) domain	0.0799	0.1689	0.1689
Leishmania major	glycerol uptake protein, putative	0.0799	0.1689	1
Echinococcus granulosus	melanoma receptor tyrosine protein kinase	0.0147	0.0186	0.0154
Schistosoma mansoni	o-acyltransferase (membrane bound) domain containing protein	0.0799	0.1689	0.1662
Brugia malayi	MBOAT family protein	0.0799	0.1689	0.1668
Brugia malayi	MBOAT family protein	0.0799	0.1689	0.1668
Echinococcus granulosus	o acyltransferase membrane bound domain	0.0799	0.1689	0.1662
Schistosoma mansoni	diacylglycerol O-acyltransferase 1	0.4405	1	1
Treponema pallidum	alginate O-acetylation protein (algI)	0.0799	0.1689	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0799	0.1689	0.5
Loa Loa (eye worm)	hypothetical protein	0.1019	0.2195	0.218
Trypanosoma brucei	glycerol uptake protein, putative	0.0799	0.1689	1
Echinococcus multilocularis	membrane bound acyltransferase:hhat	0.0799	0.1689	0.1689
Schistosoma mansoni	tyrosine kinase	0.0145	0.0181	0.0149
Echinococcus granulosus	protein cysteine N palmitoyltransferase	0.0799	0.1689	0.1662
Trypanosoma brucei	glycerol uptake protein, putative	0.0799	0.1689	1
Loa Loa (eye worm)	hypothetical protein	0.3605	0.8157	0.8154
Schistosoma mansoni	tyrosine kinase	0.0189	0.0281	0.0249
Loa Loa (eye worm)	MBOAT family protein	0.0799	0.1689	0.1672
Trypanosoma cruzi	GUP1, putative	0.0799	0.1689	1
Leishmania major	glycerol uptake protein, putative	0.0799	0.1689	1
Echinococcus granulosus	lysophospholipid acyltransferase 7	0.0799	0.1689	0.1662
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0032	0.0013
Echinococcus multilocularis	insulin growth factor 1 receptor beta	0.0189	0.0281	0.0281
Echinococcus multilocularis	Membrane bound O acyl transferase, MBOAT	0.0799	0.1689	0.1689
Brugia malayi	Cell death protein 3 precursor	0.0081	0.0032	0.0008
Trypanosoma cruzi	glycerol uptake protein, putative	0.0799	0.1689	1
Onchocerca volvulus		0.0179	0.0259	0.1366
Entamoeba histolytica	hypothetical protein, conserved	0.0799	0.1689	0.5
Entamoeba histolytica	membrane-bound O-acyltransferase (MBOAT ) family protein	0.0799	0.1689	0.5
Brugia malayi	Protein kinase domain containing protein	0.0189	0.0281	0.0257
Brugia malayi	diacylglycerol acyltransferase family protein	0.0179	0.0259	0.0235
Entamoeba histolytica	membrane-bound O-acyltransferase (MBOAT ) family protein	0.0799	0.1689	0.5
Brugia malayi	Hhat protein	0.0799	0.1689	0.1668
Echinococcus granulosus	membrane bound acyltransferase:hhat	0.0799	0.1689	0.1662
Loa Loa (eye worm)	MBOAT family protein	0.0799	0.1689	0.1672
Echinococcus multilocularis	diacylglycerol O acyltransferase 1	0.4405	1	1
Leishmania major	glycerol uptake protein, putative	0.0799	0.1689	1
Schistosoma mansoni	diacylglycerol O-acyltransferase 1	0.0179	0.0259	0.0227

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (binding)	= 9 %	Inhibition of recombinant human 5-LOX in human PBML assessed as inhibition of A23187-induced LTB4 production at 10 uM preincubated for 15 mins measured after 15 mins by enzyme immunoassay	ChEMBL.	21958737
Inhibition (binding)	= 16 %	Inhibition of human recombinant COX2 expressed in Sf21 cells assessed as conversion of arachidonic acid to PGE2 at 10 uM preincubated for 15 mins measured after 5 mins by enzyme immunoassay	ChEMBL.	21958737

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: CHEMBL1917096

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 1579449