TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 485.354 | Formula: C21H17BrN4O3S
H donors: 2 H acceptors: 3 LogP: 3.14 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: Nc1ccc(cc1)S(=O)(=O)NCc1nc2ccccc2c(=O)n1c1cccc(c1)Br
InChi: 1S/C21H17BrN4O3S/c22-14-4-3-5-16(12-14)26-20(25-19-7-2-1-6-18(19)21(26)27)13-24-30(28,29)17-10-8-15(23)9-11-17/h1-12,24H,13,23H2
InChiKey: FDWLMWABLOZTNY-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
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0006	0	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.3273	1
Schistosoma mansoni	hypothetical protein	0.0035	0.1593	0.4866
Loa Loa (eye worm)	G protein signaling regulator EGL-10	0.0009	0.0146	0.0146
Schistosoma mansoni	dep domain containing protein	0.0009	0.0146	0.0447
Brugia malayi	hypothetical protein	0.0009	0.0146	0.0146
Toxoplasma gondii	hypothetical protein	0.0009	0.0146	0.5
Trypanosoma cruzi	guanine nucleotide releasing protein, putative	0.0006	0	0.5
Trichomonas vaginalis	ras GTP exchange factor, son of sevenless, putative	0.0006	0	0.5
Echinococcus granulosus	segment polarity protein dishevelled	0.0009	0.0146	0.0447
Schistosoma mansoni	hypothetical protein	0.0016	0.0542	0.1656
Echinococcus granulosus	regulator of G protein signaling 7	0.0009	0.0146	0.0447
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0006	0	0.5
Trichomonas vaginalis	ras GTP exchange factor, putative	0.0006	0	0.5
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0016	0.0542	0.0542
Brugia malayi	DIX domain containing protein	0.0009	0.0146	0.0146
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.2262	0.6912
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.3273	1
Brugia malayi	TAR-binding protein	0.0064	0.3273	0.3273
Schistosoma mansoni	hypothetical protein	0.0016	0.0542	0.1656
Echinococcus multilocularis	GPCR, family 2	0.0016	0.0542	0.1656
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0006	0	0.5
Brugia malayi	Domain found in Dishevelled, Egl-10, and Pleckstrin family protein	0.0009	0.0146	0.0146
Schistosoma mansoni	hypothetical protein	0.0016	0.0542	0.1656
Trypanosoma cruzi	hypothetical protein	0.0006	0	0.5
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0006	0	0.5
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0016	0.0542	0.1656
Loa Loa (eye worm)	hypothetical protein	0.0183	1	1
Trichomonas vaginalis	guanine nucleotide exchange factor, putative	0.0006	0	0.5
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0051	0.2498	0.2498
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0146	0.0146
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0016	0.0542	0.1656
Onchocerca volvulus		0.0009	0.0146	0.0146
Loa Loa (eye worm)	hypothetical protein	0.0035	0.1593	0.1593
Echinococcus granulosus	GPCR family 2	0.0016	0.0542	0.1656
Trypanosoma cruzi	hypothetical protein	0.0006	0	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.2262	0.6912
Echinococcus multilocularis	regulator of G protein signaling 7	0.0009	0.0146	0.0447
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0006	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0146	0.0146
Brugia malayi	hypothetical protein	0.0009	0.0146	0.0146
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0006	0	0.5
Brugia malayi	RNA recognition motif domain containing protein	0.0064	0.3273	0.3273
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0051	0.2498	0.2498
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0006	0	0.5
Entamoeba histolytica	hypothetical protein	0.0006	0	0.5
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0016	0.0542	0.1656
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0046	0.2262	0.2262
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.2262	0.6912
Brugia malayi	Domain found in Dishevelled, Egl-10, and Pleckstrin family protein	0.0009	0.0146	0.0146
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.2262	0.6912
Schistosoma mansoni	regulator of G protein signaling	0.0009	0.0146	0.0447
Loa Loa (eye worm)	TAR-binding protein	0.0064	0.3273	0.3273
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.2262	0.6912
Echinococcus granulosus	tar DNA binding protein	0.0064	0.3273	1
Echinococcus multilocularis	tar DNA binding protein	0.0064	0.3273	1
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0183	1	1
Echinococcus multilocularis	segment polarity protein dishevelled	0.0009	0.0146	0.0447
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0006	0	0.5
Schistosoma mansoni	dishevelled	0.0009	0.0146	0.0447
Trichomonas vaginalis	ras GTP exchange factor, putative	0.0006	0	0.5
Echinococcus granulosus	segment polarity protein dishevelled	0.0009	0.0146	0.0447
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0064	0.3273	0.3273
Loa Loa (eye worm)	DIX domain-containing protein	0.0009	0.0146	0.0146
Brugia malayi	regulator of G-protein signaling egl-10	0.0009	0.0146	0.0146
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0046	0.2262	0.2262
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0006	0	0.5
Brugia malayi	Latrophilin receptor protein 2	0.0016	0.0542	0.0542
Brugia malayi	RNA binding protein	0.0064	0.3273	0.3273
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0051	0.2498	0.2498
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0016	0.0542	0.0542
Echinococcus multilocularis	regulator of G protein signaling 7	0.0009	0.0146	0.0447
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0006	0	0.5
Echinococcus granulosus	regulator of G protein signaling 7	0.0009	0.0146	0.0447
Onchocerca volvulus	Segment polarity protein dishevelled homolog	0.0009	0.0146	0.0146
Schistosoma mansoni	dishevelled	0.0009	0.0146	0.0447
Schistosoma mansoni	z-protein (S1r protein)	0.0009	0.0146	0.0447
Echinococcus granulosus	Pleckstrin G protein interacting region	0.0009	0.0146	0.0447
Loa Loa (eye worm)	RNA binding protein	0.0064	0.3273	0.3273
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.3273	1
Loa Loa (eye worm)	hypothetical protein	0.0051	0.2498	0.2498
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.3273	1
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0542	0.0542
Schistosoma mansoni	hypothetical protein	0.0016	0.0542	0.1656
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0016	0.0542	0.1656
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.3273	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.2262	0.6912
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0006	0	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.2262	0.6912
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0146	0.0146
Echinococcus multilocularis	Pleckstrin G protein, interacting region	0.0009	0.0146	0.0447
Echinococcus multilocularis	segment polarity protein dishevelled	0.0009	0.0146	0.0447
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0006	0	0.5
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0006	0	0.5
Brugia malayi	latrophilin 2 splice variant baaae	0.0035	0.1593	0.1593
Schistosoma mansoni	fyve finger-containing phosphoinositide kinase fyv1	0.0009	0.0146	0.0447

Activities

Activity type	Activity value	Assay description	Source	Reference
MIC (functional)	= 45 ug ml-1	Antifungal activity against Candida albicans MTCC 227 assessed as growth inhibition after 48 hr by broth microdilution method	ChEMBL.	No reference
MIC (functional)	= 50 ug ml-1	Antibacterial activity against Escherichia coli MTCC 443 assessed as growth inhibition after 24 hr by broth microdilution method	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: CHEMBL2298501

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1794910