TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 467.42 | Formula: C21H27BrN2O3S
H donors: 0 H acceptors: 2 LogP: 7.17 Rotable bonds: 12
Rule of 5 violations (Lipinski): 1
SMILES: CCCCCCCCCS/C=C(\n1c(=O)onc1C(=O)c1ccc(cc1)Br)/C
InChi: 1S/C21H27BrN2O3S/c1-3-4-5-6-7-8-9-14-28-15-16(2)24-20(23-27-21(24)26)19(25)17-10-12-18(22)13-11-17/h10-13,15H,3-9,14H2,1-2H3/b16-15-
InChiKey: XYUSIYVQXSPRTN-NXVVXOECSA-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
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0016	0.0021	0.0021
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0173	0.0173
Loa Loa (eye worm)	tyrosyl-DNA phosphodiesterase	0.0072	0.068	0.068
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0035	0.0241	0.0223
Schistosoma mansoni	fructose-16-bisphosphatase-related	0.0867	1	1
Schistosoma mansoni	inositol monophosphatase	0.0039	0.0295	0.0275
Brugia malayi	isocitrate dehydrogenase	0.0016	0.0021	0.0002
Trichomonas vaginalis	esterase, putative	0.0035	0.0241	0.7549
Echinococcus multilocularis	transcription factor Dp 1	0.0042	0.0323	0.0323
Trypanosoma brucei	hypothetical protein, conserved	0.0035	0.0241	0.022
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0241	0.0241
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0035	0.0241	0.0241
Echinococcus granulosus	transcription factor Dp 1	0.0042	0.0323	0.0323
Onchocerca volvulus		0.0035	0.0241	0.0425
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0241	0.022
Mycobacterium ulcerans	hypothetical protein	0.0035	0.0241	0.7549
Trypanosoma cruzi	sedoheptulose-1,7-bisphosphatase, putative	0.0323	0.3614	0.3601
Loa Loa (eye worm)	fructose-1,6-bisphosphatase	0.0867	1	1
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0039	0.0295	0.0275
Onchocerca volvulus		0.0035	0.0241	0.0425
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0021	0.0074	0.0054
Loa Loa (eye worm)	cytochrome P450 family protein	0.0023	0.0098	0.0098
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0049	0.0405	0.0405
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0049	0.0405	0.0405
Brugia malayi	beta-lactamase	0.0035	0.0241	0.0223
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0035	0.0241	0.091
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0241	0.0241
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0016	0.0021	0.0021
Mycobacterium ulcerans	extragenic suppressor protein SuhB	0.0039	0.0295	1
Echinococcus granulosus	inositol monophosphatase 1	0.0039	0.0295	0.0295
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0035	0.0241	0.091
Schistosoma mansoni	lamin	0.003	0.0179	0.0159
Mycobacterium ulcerans	beta-lactamase	0.0035	0.0241	0.7549
Mycobacterium tuberculosis	Conserved protein	0.0035	0.0241	0.091
Schistosoma mansoni	ap endonuclease	0.0021	0.0074	0.0054
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0016	0.0021	0.0021
Echinococcus multilocularis	musashi	0.003	0.0179	0.0179
Mycobacterium tuberculosis	Probable lipase LipD	0.0035	0.0241	0.091
Mycobacterium tuberculosis	Inositol-1-monophosphatase SuhB	0.0035	0.0246	0.0933
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0021	0.0074	0.0074
Loa Loa (eye worm)	inositol-1	0.0039	0.0295	0.0295
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0016	0.0021	0.0021
Mycobacterium tuberculosis	Conserved protein	0.0035	0.0241	0.091
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0021	0.0074	0.2438
Mycobacterium tuberculosis	Conserved protein	0.0035	0.0241	0.091
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0222	0.2438	1
Echinococcus granulosus	geminin	0.0186	0.2008	0.2008
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0241	0.0241
Toxoplasma gondii	ABC1 family protein	0.0035	0.0241	0.022
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0039	0.0295	1
Brugia malayi	hypothetical protein	0.0153	0.1629	0.1613
Leishmania major		0.0867	1	1
Echinococcus multilocularis	fructose 1,6 bisphosphatase 1	0.0867	1	1
Entamoeba histolytica	myo-inositol monophosphatase, putative	0.0039	0.0295	0.3637
Mycobacterium tuberculosis	Probable lipase LipE	0.0035	0.0241	0.091
Trichomonas vaginalis	inositol monophosphatase, putative	0.0039	0.0295	1
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0016	0.0018	0.0018
Trichomonas vaginalis	penicillin-binding protein, putative	0.0035	0.0241	0.7549
Loa Loa (eye worm)	hypothetical protein	0.0153	0.1629	0.1629
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0035	0.0241	0.0241
Brugia malayi	Intermediate filament tail domain containing protein	0.003	0.0179	0.0161
Toxoplasma gondii	fructose-bisphospatase I	0.0323	0.3614	0.3601
Toxoplasma gondii	exonuclease III APE	0.0021	0.0074	0.0054
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.0241	0.7549
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0049	0.0405	0.0405
Toxoplasma gondii	inositol(myo)-1(or 4)-monophosphatase 2, putative	0.0039	0.0295	0.0275
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0035	0.0241	0.7549
Echinococcus granulosus	fructose 16 bisphosphatase 1	0.0867	1	1
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0072	0.068	0.0661
Entamoeba histolytica	tyrosyl-DNA phosphodiesterase, putative	0.0072	0.068	1
Trypanosoma brucei	inositol-1(or 4)-monophosphatase 1, putative	0.0039	0.0295	0.0275
Schistosoma mansoni	lamin	0.003	0.0179	0.0159
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0039	0.0295	0.0275
Brugia malayi	intermediate filament protein	0.003	0.0179	0.0161
Echinococcus granulosus	lamin dm0	0.003	0.0179	0.0179
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0016	0.0021	0.0021
Brugia malayi	exodeoxyribonuclease III family protein	0.0021	0.0074	0.0056
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0021	0.0074	1
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0021	0.0074	0.5
Echinococcus multilocularis	inositol monophosphatase 1	0.0039	0.0295	0.0295
Mycobacterium tuberculosis	Probable hydrolase	0.0035	0.0241	0.091
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.0241	0.7549
Trichomonas vaginalis	penicillin-binding protein, putative	0.0035	0.0241	0.7549
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0241	0.0241
Echinococcus granulosus	tyrosyl DNA phosphodiesterase 1	0.0072	0.068	0.068
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0035	0.0241	0.091
Echinococcus granulosus	lamin	0.003	0.0179	0.0179
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0049	0.0405	0.0405
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0021	0.0074	0.5
Loa Loa (eye worm)	hypothetical protein	0.003	0.0179	0.0179
Leishmania major	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0039	0.0295	0.0275
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0241	0.022
Echinococcus multilocularis	lamin	0.003	0.0179	0.0179
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0021	0.0074	0.0054
Echinococcus granulosus	intermediate filament protein	0.003	0.0179	0.0179
Schistosoma mansoni	intermediate filament proteins	0.003	0.0179	0.0159
Trypanosoma brucei	fructose-1,6-bisphosphatase	0.0867	1	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.0405	0.0385
Schistosoma mansoni	hypothetical protein	0.0186	0.2008	0.1991
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0021	0.0074	0.0054
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0072	0.068	0.0661
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.0405	0.0385
Loa Loa (eye worm)	intermediate filament protein	0.003	0.0179	0.0179
Echinococcus granulosus	beta LACTamase domain containing family member	0.0035	0.0241	0.0241
Onchocerca volvulus		0.0153	0.1629	1
Leishmania major	hypothetical protein, conserved	0.0035	0.0241	0.022
Brugia malayi	beta-lactamase family protein	0.0035	0.0241	0.0223
Echinococcus multilocularis	lamin dm0	0.003	0.0179	0.0179
Echinococcus multilocularis	isocitrate dehydrogenase	0.0016	0.0021	0.0021
Schistosoma mansoni	tyrosyl-DNA phosphodiesterase	0.0072	0.068	0.0661
Trypanosoma brucei	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0072	0.068	0.0661
Echinococcus multilocularis	tyrosyl DNA phosphodiesterase 1	0.0072	0.068	0.068
Brugia malayi	Tyrosyl-DNA phosphodiesterase family protein	0.0072	0.068	0.0663
Trypanosoma cruzi	sedoheptulose-1,7-bisphosphatase, putative	0.0323	0.3614	0.3601
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0241	0.022
Mycobacterium ulcerans	lipase LipD	0.0035	0.0241	0.7549
Toxoplasma gondii	sedoheptulose-1,7-bisphosphatase	0.0323	0.3614	0.3601
Brugia malayi	Isocitrate dehydrogenase	0.0016	0.0021	0.0002
Schistosoma mansoni	inositol monophosphatase	0.0039	0.0295	0.0275
Brugia malayi	Inositol-1	0.0039	0.0295	0.0277
Trypanosoma cruzi	fructose-1,6-bisphosphatase, cytosolic, putative	0.0867	1	1
Loa Loa (eye worm)	beta-lactamase	0.0035	0.0241	0.0241
Mycobacterium leprae	possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ).	0.0035	0.0246	1
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0021	0.0074	0.0074
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0049	0.0405	0.0405
Echinococcus multilocularis	geminin	0.0186	0.2008	0.2008
Plasmodium vivax	hypothetical protein, conserved	0.0035	0.0241	1
Brugia malayi	beta-lactamase family protein	0.0035	0.0241	0.0223
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0039	0.0295	1
Mycobacterium tuberculosis	Probable esterase LipL	0.0035	0.0241	0.091
Toxoplasma gondii	fructose-bisphospatase II	0.0867	1	1
Schistosoma mansoni	ap endonuclease	0.0021	0.0074	0.0054
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.0241	0.7549
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0241	0.022
Schistosoma mansoni	hypothetical protein	0.0186	0.2008	0.1991
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.0405	0.0385
Trypanosoma cruzi	fructose-1,6-bisphosphatase, cytosolic, putative	0.0867	1	1
Trypanosoma brucei	sedoheptulose-1,7-bisphosphatase	0.0323	0.3614	0.3601
Brugia malayi	Cytochrome P450 family protein	0.0023	0.0098	0.008
Schistosoma mansoni	hypothetical protein	0.0052	0.0448	0.0428
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0049	0.0405	0.0387
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0241	0.0241
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0241	0.0241
Onchocerca volvulus		0.0035	0.0241	0.0425
Mycobacterium ulcerans	esterase/lipase LipP	0.0035	0.0241	0.7549
Wolbachia endosymbiont of Brugia malayi	fructose-1,6-bisphosphatase	0.0039	0.0295	1
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0021	0.0074	0.0222
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0021	0.0074	0.0054
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.003	0.0179	0.0179
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0021	0.0074	0.0074
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0016	0.0021	0.0021
Leishmania major	tyrosyl-DNA phosphodiesterase 1	0.0072	0.068	0.0661

Activities

No activities found for this compound.

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: CHEMBL489234

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 993160