TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 363.229 | Formula: C15H11BrN2O2S
H donors: 1 H acceptors: 2 LogP: 3.05 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: O=C(Cn1sc2c(c1=O)cccc2)Nc1ccccc1Br
InChi: 1S/C15H11BrN2O2S/c16-11-6-2-3-7-12(11)17-14(19)9-18-15(20)10-5-1-4-8-13(10)21-18/h1-8H,9H2,(H,17,19)
InChiKey: MZGWQBJDCPVQEF-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

Species	Target name	Source	Bibliographic reference
Trypanosoma brucei	hexokinase	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Trypanosoma brucei gambiense	hexokinase, putative	Get druggable targets OG5_126743	All targets in OG5_126743
Candida albicans	similar to D.occidentalis hexokinase HXK which is able to phosphorylate glucose and fructose	Get druggable targets OG5_126743	All targets in OG5_126743
Leishmania mexicana	hexokinase, putative	Get druggable targets OG5_126743	All targets in OG5_126743
Trypanosoma congolense	hexokinase	Get druggable targets OG5_126743	All targets in OG5_126743
Cryptosporidium parvum	hexokinase	Get druggable targets OG5_126743	All targets in OG5_126743
Echinococcus granulosus	hexokinase	Get druggable targets OG5_126743	All targets in OG5_126743
Treponema pallidum	hexokinase (hxk)	Get druggable targets OG5_126743	All targets in OG5_126743
Echinococcus multilocularis	hexokinase type 2	Get druggable targets OG5_126743	All targets in OG5_126743
Onchocerca volvulus		Get druggable targets OG5_126743	All targets in OG5_126743
Trypanosoma brucei gambiense	hexokinase, putative	Get druggable targets OG5_126743	All targets in OG5_126743
Leishmania major	hexokinase, putative	Get druggable targets OG5_126743	All targets in OG5_126743
Candida albicans	one of four closely related hexokinase-like genes similar to P.angusta GLK1 and to S. cerevisiae Glucokinase GLK1 (YCL040W)	Get druggable targets OG5_126743	All targets in OG5_126743
Trypanosoma brucei	hexokinase	Get druggable targets OG5_126743	All targets in OG5_126743
Babesia bovis	hexokinase	Get druggable targets OG5_126743	All targets in OG5_126743
Loa Loa (eye worm)	hexokinase	Get druggable targets OG5_126743	All targets in OG5_126743
Loa Loa (eye worm)	hexokinase	Get druggable targets OG5_126743	All targets in OG5_126743
Trypanosoma brucei	hexokinase	Get druggable targets OG5_126743	All targets in OG5_126743
Plasmodium falciparum	hexokinase	Get druggable targets OG5_126743	All targets in OG5_126743
Candida albicans	one of four closely related hexokinase-like genes similar to P.angusta GLK1 and to S. cerevisiae Glucokinase GLK1 (YCL040W)	Get druggable targets OG5_126743	All targets in OG5_126743
Leishmania infantum	hexokinase, putative	Get druggable targets OG5_126743	All targets in OG5_126743
Plasmodium knowlesi	hexokinase, putative	Get druggable targets OG5_126743	All targets in OG5_126743
Cryptosporidium hominis	hexokinase i	Get druggable targets OG5_126743	All targets in OG5_126743
Leishmania major	hexokinase, putative	Get druggable targets OG5_126743	All targets in OG5_126743
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126743	All targets in OG5_126743
Schistosoma japonicum	ko:K00844 hexokinase [EC2.7.1.1], putative	Get druggable targets OG5_126743	All targets in OG5_126743
Plasmodium yoelii	hexokinase	Get druggable targets OG5_126743	All targets in OG5_126743
Plasmodium berghei	hexokinase, putative	Get druggable targets OG5_126743	All targets in OG5_126743
Candida albicans	one of four closely related hexokinase-like genes similar to P.angusta GLK1 and to S. cerevisiae GLK1 (YCL040W)	Get druggable targets OG5_126743	All targets in OG5_126743
Toxoplasma gondii	hexokinase	Get druggable targets OG5_126743	All targets in OG5_126743
Echinococcus granulosus	hexokinase	Get druggable targets OG5_126743	All targets in OG5_126743
Schistosoma mansoni	hexokinase	Get druggable targets OG5_126743	All targets in OG5_126743
Leishmania mexicana	hexokinase, putative	Get druggable targets OG5_126743	All targets in OG5_126743
Onchocerca volvulus		Get druggable targets OG5_126743	All targets in OG5_126743
Candida albicans	one of four closely related hexokinase-like genes similar to P.angusta GLK1 and to S. cerevisiae Glucokinase GLK1 (YCL040W)	Get druggable targets OG5_126743	All targets in OG5_126743
Theileria parva	hexokinase, putative	Get druggable targets OG5_126743	All targets in OG5_126743
Brugia malayi	hexokinase	Get druggable targets OG5_126743	All targets in OG5_126743
Candida albicans	one of four closely related hexokinase-like genes similar to P.angusta GLK1 and to S. cerevisiae Glucokinase GLK1 (YCL040W)	Get druggable targets OG5_126743	All targets in OG5_126743
Candida albicans	one of four closely related hexokinase-like genes similar to P.angusta GLK1 and to S. cerevisiae Glucokinase GLK1 (YCL040W)	Get druggable targets OG5_126743	All targets in OG5_126743
Echinococcus multilocularis	hexokinase	Get druggable targets OG5_126743	All targets in OG5_126743
Leishmania infantum	hexokinase, putative	Get druggable targets OG5_126743	All targets in OG5_126743
Leishmania braziliensis	hexokinase, putative	Get druggable targets OG5_126743	All targets in OG5_126743
Brugia malayi	Hexokinase family protein	Get druggable targets OG5_126743	All targets in OG5_126743
Entamoeba histolytica	hexokinase 1	Get druggable targets OG5_126743	All targets in OG5_126743
Neospora caninum	cDNA FLJ57348, highly similar to Homo sapiens hexokinase domain containing 1 (HKDC1), mRNA, related	Get druggable targets OG5_126743	All targets in OG5_126743
Echinococcus granulosus	hexokinase type 2	Get druggable targets OG5_126743	All targets in OG5_126743
Candida albicans	one of four closely related hexokinase-like genes similar to P.angusta GLK1 and to S. cerevisiae Glucokinase GLK1 (YCL040W)	Get druggable targets OG5_126743	All targets in OG5_126743
Trypanosoma cruzi	hexokinase, putative	Get druggable targets OG5_126743	All targets in OG5_126743
Leishmania donovani	hexokinase, putative	Get druggable targets OG5_126743	All targets in OG5_126743
Onchocerca volvulus		Get druggable targets OG5_126743	All targets in OG5_126743
Candida albicans	similar to D.occidentalis hexokinase HXK which is able to phosphorylate glucose and fructose	Get druggable targets OG5_126743	All targets in OG5_126743
Loa Loa (eye worm)	hexokinase type II	Get druggable targets OG5_126743	All targets in OG5_126743
Echinococcus multilocularis	hexokinase	Get druggable targets OG5_126743	All targets in OG5_126743
Theileria parva	hexokinase, putative	Get druggable targets OG5_126743	All targets in OG5_126743
Trypanosoma brucei	hexokinase, putative	Get druggable targets OG5_126743	All targets in OG5_126743
Echinococcus multilocularis	hexokinase	Get druggable targets OG5_126743	All targets in OG5_126743
Trypanosoma cruzi	hexokinase, putative	Get druggable targets OG5_126743	All targets in OG5_126743
Entamoeba histolytica	hexokinase 2	Get druggable targets OG5_126743	All targets in OG5_126743
Plasmodium vivax	hexokinase, putative	Get druggable targets OG5_126743	All targets in OG5_126743
Echinococcus granulosus	hexokinase	Get druggable targets OG5_126743	All targets in OG5_126743

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	PHD-finger family protein	0.0029	0.0425	0.0489
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.003	0.0457	0.0683
Mycobacterium leprae	conserved hypothetical protein	0.0023	0.013	0.5
Echinococcus multilocularis	PHD finger protein rhinoceros	0.0029	0.0425	0.0635
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.003	0.0457	0.0683
Onchocerca volvulus		0.0096	0.3499	0.3499
Echinococcus multilocularis	L aminoadipate semialdehyde	0.0081	0.2811	0.4206
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.003	0.0457	0.0683
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.003	0.0457	0.0683
Echinococcus granulosus	peregrin	0.0029	0.0425	0.0635
Loa Loa (eye worm)	hypothetical protein	0.0049	0.1317	0.1519
Brugia malayi	Hexokinase family protein	0.0096	0.3499	0.4034
Schistosoma mansoni	hypothetical protein	0.0166	0.6684	1
Trypanosoma brucei	hexokinase	0.0096	0.3499	1
Trypanosoma cruzi	hexokinase, putative	0.0096	0.3499	0.5
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0035	0.0707	0.1058
Echinococcus multilocularis	hexokinase type 2	0.0096	0.3499	0.5235
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0209	0.8675	1
Echinococcus multilocularis	peregrin	0.0029	0.0425	0.0635
Toxoplasma gondii	PHD-finger domain-containing protein	0.0029	0.0425	0.0875
Schistosoma mansoni	hypothetical protein	0.0166	0.6684	1
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0096	0.3482	0.521
Echinococcus multilocularis	hexokinase	0.0096	0.3499	0.5235
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.1189	0.1779
Brugia malayi	Hexokinase family protein	0.006	0.1853	0.2136
Brugia malayi	aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase	0.0081	0.2811	0.3241
Echinococcus granulosus	PHD finger protein rhinoceros	0.0029	0.0425	0.0635
Onchocerca volvulus		0.0081	0.2811	0.2811
Schistosoma mansoni	hexokinase	0.0096	0.3499	0.5235
Loa Loa (eye worm)	hypothetical protein	0.005	0.1385	0.1596
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0425	0.0489
Trypanosoma brucei	hexokinase	0.0096	0.3499	1
Loa Loa (eye worm)	hexokinase	0.003	0.0448	0.0516
Brugia malayi	MH2 domain containing protein	0.012	0.4584	0.5284
Schistosoma mansoni	hypothetical protein	0.0033	0.061	0.0912
Echinococcus granulosus	hexokinase type 2	0.0096	0.3499	0.5235
Leishmania major	hexokinase, putative	0.0096	0.3499	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0033	0.061	0.0703
Brugia malayi	Bromodomain containing protein	0.0029	0.0425	0.0489
Onchocerca volvulus		0.003	0.0457	0.0457
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.1189	0.1779
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.1189	0.1779
Plasmodium vivax	SET domain protein, putative	0.003	0.0457	0.097
Echinococcus granulosus	geminin	0.0166	0.6684	1
Trypanosoma cruzi	hexokinase, putative	0.0096	0.3499	0.5
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0035	0.0707	0.1058
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0049	0.1317	0.1519
Toxoplasma gondii	hexokinase	0.0096	0.3499	1
Echinococcus granulosus	lysine specific demethylase 5A	0.0035	0.0707	0.1058
Echinococcus granulosus	L aminoadipate semialdehyde	0.0081	0.2811	0.4206
Schistosoma mansoni	bromodomain-containing nuclear protein 1 brd1	0.0029	0.0425	0.0635
Mycobacterium ulcerans	phosphopantetheinyl transferase, PptII	0.0023	0.013	0.5
Mycobacterium ulcerans	4'-phosphopantetheinyl transferase	0.0023	0.013	0.5
Loa Loa (eye worm)	hexokinase	0.0096	0.3499	0.4034
Loa Loa (eye worm)	hypothetical protein	0.0081	0.2811	0.3241
Echinococcus multilocularis	hexokinase	0.0096	0.3499	0.5235
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.003	0.0457	0.0683
Loa Loa (eye worm)	MH2 domain-containing protein	0.012	0.4584	0.5284
Schistosoma mansoni	jumonji domain containing protein	0.0076	0.2578	0.3857
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.1189	0.1779
Schistosoma mansoni	aminoadipate-semialdehyde dehydrogenase	0.0081	0.2811	0.4206
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0096	0.3482	0.521
Brugia malayi	Pre-SET motif family protein	0.0209	0.8675	1
Treponema pallidum	hexokinase (hxk)	0.0096	0.3499	1
Chlamydia trachomatis	holo [acyl-carrier protein] synthase	0.0023	0.013	0.5
Trypanosoma brucei	hexokinase, putative	0.0096	0.3499	1
Plasmodium vivax	hexokinase, putative	0.0096	0.3499	1
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.003	0.0457	0.097
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0049	0.1317	0.1519
Loa Loa (eye worm)	hexokinase type II	0.0096	0.3499	0.4034
Brugia malayi	hexokinase	0.0096	0.3499	0.4034
Echinococcus granulosus	jumonji domain containing protein	0.0041	0.0951	0.1423
Loa Loa (eye worm)	transcription factor SMAD2	0.012	0.4584	0.5284
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.1189	0.1779
Brugia malayi	Hexokinase family protein	0.003	0.0448	0.0516
Loa Loa (eye worm)	PHD-finger family protein	0.0029	0.0425	0.0489
Loa Loa (eye worm)	jmjC domain-containing protein	0.0035	0.0707	0.0815
Echinococcus granulosus	hexokinase	0.0096	0.3499	0.5235
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0029	0.0406	0.0608
Onchocerca volvulus		0.0096	0.3499	0.3499
Brugia malayi	hexokinase type II	0.0031	0.0485	0.056
Plasmodium vivax	hypothetical protein, conserved	0.0029	0.0425	0.0875
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.003	0.0457	0.0683
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0049	0.1317	0.1519
Entamoeba histolytica	hexokinase 2	0.0096	0.3499	1
Echinococcus granulosus	hexokinase	0.0096	0.3499	0.5235
Brugia malayi	Pre-SET motif family protein	0.003	0.0457	0.0527
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0485	0.056
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.1189	0.1779
Echinococcus multilocularis	lysine specific demethylase 5A	0.0035	0.0707	0.1058
Onchocerca volvulus	Hexokinase homolog	0.006	0.1853	0.1853
Onchocerca volvulus	Alhambra homolog	0.0029	0.0425	0.0425
Toxoplasma gondii	PHD-finger domain-containing protein	0.0029	0.0425	0.0875
Loa Loa (eye worm)	hypothetical protein	0.0066	0.2094	0.2414
Loa Loa (eye worm)	hypothetical protein	0.0033	0.061	0.0703
Echinococcus granulosus	hexokinase	0.0096	0.3499	0.5235
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.1189	0.1779
Brugia malayi	jmjC domain containing protein	0.0096	0.3482	0.4014
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0485	0.056
Echinococcus granulosus	histone lysine methyltransferase setb	0.003	0.0457	0.0683
Brugia malayi	jmjC domain containing protein	0.0035	0.0707	0.0815
Loa Loa (eye worm)	jmjC domain-containing protein	0.006	0.1856	0.2139
Entamoeba histolytica	hexokinase 1	0.0096	0.3499	1
Trichomonas vaginalis	set domain proteins, putative	0.0238	1	0.5
Wolbachia endosymbiont of Brugia malayi	4'-phosphopantetheinyl transferase	0.0023	0.013	0.5
Schistosoma mansoni	hypothetical protein	0.0029	0.0425	0.0635
Echinococcus multilocularis	geminin	0.0166	0.6684	1
Onchocerca volvulus		0.006	0.1853	0.1853
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0046	0.1189	0.1371
Mycobacterium tuberculosis	holo-[acyl-carrier protein] synthase AcpS (holo-ACP synthase) (CoA:APO-[ACP]pantetheinephosphotransferase) (CoA:APO-[acyl-carrie	0.0023	0.013	0.5
Plasmodium falciparum	hexokinase	0.0096	0.3499	1
Giardia lamblia	PHD finger protein 15	0.0029	0.0425	0.5
Onchocerca volvulus		0.0096	0.3499	0.3499
Loa Loa (eye worm)	hypothetical protein	0.003	0.0457	0.0527
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0046	0.1189	0.1371
Loa Loa (eye worm)	hexokinase	0.006	0.1853	0.2136
Echinococcus multilocularis	jumonji domain containing protein	0.0041	0.0951	0.1423
Echinococcus multilocularis	hexokinase	0.0096	0.3499	0.5235
Loa Loa (eye worm)	hexokinase	0.0096	0.3499	0.4034
Leishmania major	hexokinase, putative	0.0096	0.3499	1
Plasmodium falciparum	phd finger protein, putative	0.0029	0.0425	0.0875

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 4.660666667 uM	PUBCHEM_BIOASSAY: Confirmation assay for inhibitors of Trypanosoma brucei hexokinase 1-Analogue-first series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2516, AID2560, AID2579, AID2600, AID449725, AID492951]	ChEMBL.	No reference
IC50 (functional)	25 uM	PUBCHEM_BIOASSAY: G6DPH counterscreen for TbHK1 inhibitors - Analogues series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2230, AID2600, AID449725, AID492951]	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: CHEMBL1705000

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 1519043