TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 306.222 | Formula: C8H4BrNOS3
H donors: 1 H acceptors: 1 LogP: 3.2 Rotable bonds: 1
Rule of 5 violations (Lipinski): 1
SMILES: S=C1NC(=O)/C(=C/c2sccc2Br)/S1
InChi: 1S/C8H4BrNOS3/c9-4-1-2-13-5(4)3-6-7(11)10-8(12)14-6/h1-3H,(H,10,11,12)/b6-3-
InChiKey: DVMDNPAHZMYXQA-UTCJRWHESA-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	acyl-coA synthetase, putative	0.0046	0.0176	0.5
Loa Loa (eye worm)	nuclear hormone receptor	0.0156	0.1856	0.4108
Brugia malayi	nuclear receptor NHR-88	0.0156	0.1856	0.4071
Onchocerca volvulus	Nuclear receptor subfamily 6 group A member 1 homolog	0.0156	0.1856	0.4071
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0331	0.4518	0.4503
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0036	0.0028	0.1601
Mycobacterium ulcerans	beta-lactamase	0.0036	0.0028	0.1601
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0046	0.0176	1
Brugia malayi	AMP-binding enzyme family protein	0.0046	0.0176	0.033
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0331	0.4518	1
Echinococcus multilocularis	ecdysone induced protein 78C	0.0331	0.4518	0.4503
Loa Loa (eye worm)	hypothetical protein	0.0175	0.2141	0.4739
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.0028	0.5
Loa Loa (eye worm)	hypothetical protein	0.0156	0.1856	0.4108
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0046	0.0176	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0028	0.0062
Schistosoma mansoni	thyroid hormone receptor	0.0331	0.4518	0.4503
Schistosoma mansoni	retinoic acid receptor RXR	0.0331	0.4518	0.4503
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0046	0.0176	1
Mycobacterium tuberculosis	Conserved protein	0.0036	0.0028	0.0094
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0331	0.4518	1
Loa Loa (eye worm)	hypothetical protein	0.0331	0.4518	1
Mycobacterium ulcerans	hypothetical protein	0.0036	0.0028	0.1601
Brugia malayi	nuclear receptor NHR-67	0.0156	0.1856	0.4071
Brugia malayi	Nuclear hormone receptor-like 1	0.0175	0.2141	0.4706
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0331	0.4518	0.4503
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0175	0.2141	0.2119
Mycobacterium ulcerans	lipase LipD	0.0036	0.0028	0.1601
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0331	0.4518	0.4503
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0046	0.0176	1
Brugia malayi	AMP-binding enzyme family protein	0.0046	0.0176	0.033
Loa Loa (eye worm)	beta-lactamase	0.0036	0.0028	0.0062
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0331	0.4518	0.4503
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0046	0.0176	0.5
Trichomonas vaginalis	esterase, putative	0.0036	0.0028	0.5
Loa Loa (eye worm)	hypothetical protein	0.0331	0.4518	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.0028	0.5
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0331	0.4518	0.4503
Brugia malayi	nuclear receptor subfamily 1, group D, member 1, putative	0.0156	0.1856	0.4071
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0036	0.0028	0.0094
Brugia malayi	nuclear receptor NHR-88	0.0331	0.4518	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.0028	0.5
Onchocerca volvulus		0.0046	0.0176	0.033
Mycobacterium tuberculosis	Probable esterase LipL	0.0036	0.0028	0.0094
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0331	0.4518	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0331	0.4518	1
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0156	0.1856	0.1833
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.0156	0.1856	0.4108
Brugia malayi	hypothetical protein	0.0175	0.2141	0.4706
Loa Loa (eye worm)	hypothetical protein	0.0156	0.1856	0.4108
Brugia malayi	nuclear hormone receptor	0.0156	0.1856	0.4071
Mycobacterium ulcerans	acyl-CoA synthetase	0.0046	0.0176	1
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0331	0.4518	0.4503
Loa Loa (eye worm)	hypothetical protein	0.0331	0.4518	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0028	0.0062
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0331	0.4518	1
Onchocerca volvulus		0.0331	0.4518	1
Echinococcus granulosus	FTZ F1 alpha	0.0331	0.4518	0.4503
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0331	0.4518	0.4503
Brugia malayi	conserved hypotetical protein	0.0156	0.1856	0.4071
Brugia malayi	AMP-binding enzyme family protein	0.0046	0.0176	0.033
Brugia malayi	Nuclear hormone receptor E75	0.0156	0.1856	0.4071
Schistosoma mansoni	hepatocyte nuclear factor 4-alpha (hnf-4-alpha)	0.0156	0.1856	0.1833
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0331	0.4518	0.4503
Brugia malayi	hypothetical protein	0.0175	0.2141	0.4706
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0331	0.4518	1
Loa Loa (eye worm)	hypothetical protein	0.0175	0.2141	0.4739
Brugia malayi	steroid hormone receptor	0.0331	0.4518	1
Schistosoma mansoni	zinc finger protein	0.0156	0.1856	0.1833
Mycobacterium ulcerans	hypothetical protein	0.0046	0.0176	1
Mycobacterium tuberculosis	Probable lipase LipD	0.0036	0.0028	0.0094
Loa Loa (eye worm)	hypothetical protein	0.0156	0.1856	0.4108
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0028	0.0062
Onchocerca volvulus		0.0156	0.1856	0.4071
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.023	0.2986	1
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0331	0.4518	1
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0331	0.4518	1
Echinococcus granulosus	nuclear receptor subfamily 4 group A	0.0156	0.1856	0.1833
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0156	0.1856	0.1833
Brugia malayi	hypothetical protein	0.0156	0.1856	0.4071
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.0028	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0331	0.4518	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.0028	0.5
Loa Loa (eye worm)	hypothetical protein	0.0156	0.1856	0.4108
Loa Loa (eye worm)	nuclear receptor NHR-67	0.0156	0.1856	0.4108
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0331	0.4518	1
Trypanosoma brucei	hypothetical protein, conserved	0.0036	0.0028	0.5
Echinococcus multilocularis	FTZ F1 alpha	0.0331	0.4518	0.4503
Echinococcus multilocularis	nuclear receptor subfamily 4 group A	0.0156	0.1856	0.1833
Brugia malayi	nuclear hormone receptor family member odr-7	0.0156	0.1856	0.4071
Schistosoma mansoni	nuclear hormone receptor	0.0156	0.1856	0.1833
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0156	0.1856	0.1833
Schistosoma mansoni	nuclear hormone receptor	0.0156	0.1856	0.1833
Mycobacterium tuberculosis	Conserved protein	0.0036	0.0028	0.0094
Loa Loa (eye worm)	DR-78	0.0156	0.1856	0.4108
Loa Loa (eye worm)	hypothetical protein	0.0331	0.4518	1
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0331	0.4518	1
Schistosoma mansoni	RAR-like nuclear receptor	0.0331	0.4518	0.4503
Brugia malayi	nuclear hormone receptor family member nhr-6	0.0156	0.1856	0.4071
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.0156	0.1856	0.1833
Toxoplasma gondii	ABC1 family protein	0.0036	0.0028	0.5
Brugia malayi	Steroid receptor seven-up type 2	0.0331	0.4518	1
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0331	0.4518	0.4503
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0028	0.0062
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0331	0.4518	0.4503
Trichomonas vaginalis	penicillin-binding protein, putative	0.0036	0.0028	0.5
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0331	0.4518	0.4503
Brugia malayi	orphan nuclear receptor NR2E1	0.0156	0.1856	0.4071
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0046	0.0176	1
Loa Loa (eye worm)	hypothetical protein	0.0156	0.1856	0.4108
Brugia malayi	nuclear receptor RXR	0.0156	0.1856	0.4071
Loa Loa (eye worm)	hypothetical protein	0.0156	0.1856	0.4108
Schistosoma mansoni	nuclear hormone receptor	0.0331	0.4518	0.4503
Mycobacterium tuberculosis	Probable lipase LipE	0.0036	0.0028	0.0094
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0156	0.1856	0.1833
Echinococcus granulosus	thyroid hormone receptor alpha	0.0156	0.1856	0.1833
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0036	0.0028	0.0094
Brugia malayi	nuclear hormone receptor	0.0331	0.4518	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0046	0.0176	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0331	0.4518	1
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0175	0.2141	0.4739
Onchocerca volvulus		0.0156	0.1856	0.4071
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0176	0.039
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0331	0.4518	0.4503
Echinococcus granulosus	ecdysone induced protein 78C	0.0331	0.4518	0.4503
Schistosoma mansoni	thyroid hormone receptor	0.0331	0.4518	0.4503
Brugia malayi	photoreceptor-specific nuclear receptor	0.0331	0.4518	1
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0176	0.039
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0046	0.0176	0.059
Brugia malayi	Nuclear hormone receptor E75	0.0156	0.1856	0.4071
Loa Loa (eye worm)	hypothetical protein	0.0331	0.4518	1
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0331	0.4518	0.4503
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0331	0.4518	1
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0046	0.0176	0.059
Brugia malayi	ecdysone receptor	0.0156	0.1856	0.4071
Schistosoma mansoni	coup transcription factor	0.0331	0.4518	0.4503
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0028	0.0062
Loa Loa (eye worm)	hypothetical protein	0.0156	0.1856	0.4108
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0175	0.2141	0.2119
Brugia malayi	hypothetical protein	0.0156	0.1856	0.4071
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0331	0.4518	0.4503
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0331	0.4518	0.4503
Loa Loa (eye worm)	hypothetical protein	0.0175	0.2141	0.4739
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0036	0.0028	0.0094
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0331	0.4518	1
Brugia malayi	ecdysteroid receptor	0.0331	0.4518	1
Onchocerca volvulus	Protein ultraspiracle homolog	0.0331	0.4518	1
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0331	0.4518	0.4503
Loa Loa (eye worm)	hypothetical protein	0.0331	0.4518	1
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0176	0.039
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0331	0.4518	1
Echinococcus granulosus	nuclear receptor nhr 48	0.0156	0.1856	0.1833
Onchocerca volvulus	Bile acid receptor homolog	0.0331	0.4518	1
Leishmania major	4-coumarate:coa ligase-like protein	0.0046	0.0176	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0331	0.4518	1
Mycobacterium ulcerans	esterase/lipase LipP	0.0036	0.0028	0.1601
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0331	0.4518	0.4503
Leishmania major	4-coumarate:coa ligase-like protein	0.0046	0.0176	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0046	0.0176	1
Schistosoma mansoni	nuclear receptor	0.0156	0.1856	0.1833
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0331	0.4518	0.4503
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0156	0.1856	0.1833
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0036	0.0028	0.0062
Brugia malayi	tailless protein	0.0156	0.1856	0.4071
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0028	0.0062
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0331	0.4518	1
Loa Loa (eye worm)	hypothetical protein	0.0331	0.4518	1
Onchocerca volvulus	Nuclear receptor subfamily 6 group A member 1 homolog	0.0156	0.1856	0.4071
Loa Loa (eye worm)	steroid hormone receptor	0.0331	0.4518	1
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0331	0.4518	1
Brugia malayi	nuclear receptor RXR	0.0175	0.2141	0.4706
Brugia malayi	Nuclear hormone receptor-like 1	0.0175	0.2141	0.4706
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.0156	0.1856	0.1833
Echinococcus multilocularis	nuclear receptor nhr 48	0.0156	0.1856	0.1833
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0331	0.4518	0.4503
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0331	0.4518	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0331	0.4518	0.4503
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0331	0.4518	0.4503
Loa Loa (eye worm)	hypothetical protein	0.0156	0.1856	0.4108
Loa Loa (eye worm)	hypothetical protein	0.0175	0.2141	0.4739
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0156	0.1856	0.1833
Loa Loa (eye worm)	hypothetical protein	0.0331	0.4518	1
Schistosoma mansoni	nuclear receptor	0.0156	0.1856	0.1833
Mycobacterium tuberculosis	Probable hydrolase	0.0036	0.0028	0.0094
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0331	0.4518	1
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0331	0.4518	1
Plasmodium vivax	hypothetical protein, conserved	0.0036	0.0028	1
Loa Loa (eye worm)	hypothetical protein	0.0156	0.1856	0.4108
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0175	0.2141	0.2119
Leishmania major	4-coumarate:coa ligase-like protein	0.0046	0.0176	1
Loa Loa (eye worm)	hypothetical protein	0.0156	0.1856	0.4108
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0175	0.2141	0.2119
Loa Loa (eye worm)	hypothetical protein	0.0156	0.1856	0.4108
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0046	0.0176	1
Loa Loa (eye worm)	hypothetical protein	0.0156	0.1856	0.4108
Mycobacterium tuberculosis	Conserved protein	0.0036	0.0028	0.0094
Schistosoma mansoni	nuclear receptor nhr-48	0.0156	0.1856	0.1833
Trichomonas vaginalis	penicillin-binding protein, putative	0.0036	0.0028	0.5
Loa Loa (eye worm)	hypothetical protein	0.0175	0.2141	0.4739
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0331	0.4518	1
Loa Loa (eye worm)	hypothetical protein	0.0156	0.1856	0.4108
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0046	0.0176	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (binding)	= 24 %	Inhibition of bovine plasma thrombin using Boc-Val-Pro-Arg-AMC as substrate at 25 uM preincubated for 15 mins measured after 10 mins by fluorimetric assay	ChEMBL.	22077389

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: CHEMBL1957785

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 1616747