TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 419.256 | Formula: C15H11BrN6O2S
H donors: 1 H acceptors: 6 LogP: 2.31 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: Cc1ccn2c(n1)nc(n2)S(=O)(=O)Nc1c(Br)ccc2c1nccc2
InChi: 1S/C15H11BrN6O2S/c1-9-6-8-22-14(18-9)19-15(20-22)25(23,24)21-13-11(16)5-4-10-3-2-7-17-12(10)13/h2-8,21H,1H3
InChiKey: RIUIWENFMORKOV-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
Nicotiana tabacum	Acetolactate synthase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Mycobacterium leprae	Probable Acetolactate synthase IlvG (Acetohydroxy-acid synthase)(ALS)	Get druggable targets OG5_126899	All targets in OG5_126899
Brugia malayi	Thiamine pyrophosphate enzyme, central domain containing protein	Get druggable targets OG5_126899	All targets in OG5_126899
Schistosoma mansoni	acetolactate synthase	Get druggable targets OG5_126899	All targets in OG5_126899
Candida albicans	Acetolactate synthase	Get druggable targets OG5_126899	All targets in OG5_126899
Schistosoma japonicum	ko:K01651 acetolactate synthase [EC2.2.1.6], putative	Get druggable targets OG5_126899	All targets in OG5_126899
Loa Loa (eye worm)	thiamine pyrophosphate enzyme	Get druggable targets OG5_126899	All targets in OG5_126899
Mycobacterium leprae	PROBABLE ACETOLACTATE SYNTHASE (LARGE SUBUNIT) ILVB (ACETOHYDROXY-ACID SYNTHASE)	Get druggable targets OG5_126899	All targets in OG5_126899
Mycobacterium ulcerans	putative oxalyl-CoA decarboxylase	Get druggable targets OG5_126899	All targets in OG5_126899
Mycobacterium tuberculosis	Probable oxalyl-CoA decarboxylase OxcA	Get druggable targets OG5_126899	All targets in OG5_126899
Mycobacterium tuberculosis	Probable acetolactate synthase IlvG (acetohydroxy-acid synthase)(ALS)	Get druggable targets OG5_126899	All targets in OG5_126899
Mycobacterium tuberculosis	Acetolactate synthase (large subunit) IlvB1 (acetohydroxy-acid synthase)	Get druggable targets OG5_126899	All targets in OG5_126899
Candida albicans	Acetolactate synthase	Get druggable targets OG5_126899	All targets in OG5_126899
Mycobacterium ulcerans	hypothetical protein	Get druggable targets OG5_126899	All targets in OG5_126899
Schistosoma mansoni	acetolactate synthase	Get druggable targets OG5_126899	All targets in OG5_126899
Loa Loa (eye worm)	ILVBL protein	Get druggable targets OG5_126899	All targets in OG5_126899
Schistosoma japonicum	ko:K01651 acetolactate synthase [EC2.2.1.6], putative	Get druggable targets OG5_126899	All targets in OG5_126899
Mycobacterium ulcerans	acetolactate synthase 1 catalytic subunit	Get druggable targets OG5_126899	All targets in OG5_126899

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)	ILVBL protein	0.008	0.3879	0.3843
Trichomonas vaginalis	pyruvate-flavodoxin oxidoreductase, putative	0.0019	0.0176	0.5
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0023	0.0414	0.0586
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0414	0.0509
Mycobacterium ulcerans	hypothetical protein	0.0023	0.0414	0.0509
Trichomonas vaginalis	pyruvate-flavodoxin oxidoreductase, putative	0.0019	0.0176	0.5
Trypanosoma cruzi	phosphonopyruvate decarboxylase, putative	0.0043	0.1606	0.5
Trypanosoma brucei	phosphonopyruvate decarboxylase-like protein, putative	0.0043	0.1606	0.5
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0023	0.0414	0.0509
Echinococcus multilocularis	tar DNA binding protein	0.0062	0.2769	1
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0017	0.0058	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.2769	0.3357
Plasmodium falciparum	acyl-CoA synthetase	0.0093	0.4664	0.5
Leishmania major	phosphonopyruvate decarboxylase-like protein	0.0043	0.1606	0.373
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0414	0.0358
Entamoeba histolytica	hypothetical protein	0.0036	0.1196	1
Entamoeba histolytica	hypothetical protein	0.0036	0.1196	1
Giardia lamblia	Pyruvate-flavodoxin oxidoreductase	0.0019	0.0176	0.5
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0062	0.2769	0.2728
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.2769	0.3357
Mycobacterium leprae	PROBABLE BIFUNCTIONAL MENAQUINONE BIOSYNTHESIS PROTEIN MEND : 2-SUCCINYL-6-HYDROXY-2,4-CYCLOHEXADIENE-1-CARBOXYLATE SYNTHASE (SH	0.0024	0.0435	0.0033
Mycobacterium ulcerans	2-oxoglutarate ferredoxin oxidoreductase subunit beta	0.0019	0.0176	0.0169
Mycobacterium leprae	Probable Acetolactate synthase IlvG (Acetohydroxy-acid synthase)(ALS)	0.0133	0.7054	1
Mycobacterium ulcerans	acetolactate synthase	0.0076	0.3611	0.5079
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0017	0.0058	0.0082
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0023	0.0414	0.0586
Loa Loa (eye worm)	hypothetical protein	0.0181	1	1
Loa Loa (eye worm)	RNA binding protein	0.0062	0.2769	0.2728
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0023	0.0414	0.0509
Brugia malayi	Thiamine pyrophosphate enzyme, central domain containing protein	0.0133	0.7054	0.6927
Brugia malayi	RNA binding protein	0.0062	0.2769	0.2457
Loa Loa (eye worm)	thiamine pyrophosphate enzyme	0.0076	0.3619	0.3582
Trichomonas vaginalis	pyruvate-flavodoxin oxidoreductase, putative	0.0019	0.0176	0.5
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0414	0.0509
Mycobacterium ulcerans	acetolactate synthase 1 catalytic subunit	0.0133	0.7054	1
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.2769	0.3357
Mycobacterium ulcerans	putative oxalyl-CoA decarboxylase	0.0133	0.7054	1
Entamoeba histolytica	hypothetical protein	0.0036	0.1196	1
Trichomonas vaginalis	pyruvate-flavodoxin oxidoreductase, putative	0.0019	0.0176	0.5
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0023	0.0414	0.2334
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0414	0.0358
Plasmodium vivax	acyl-CoA synthetase, putative	0.0093	0.4664	0.5
Entamoeba histolytica	hypothetical protein	0.0036	0.1196	1
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0023	0.0414	0.0509
Mycobacterium ulcerans	pyruvate or indole-3-pyruvate decarboxylase Pdc	0.0076	0.3611	0.5079
Loa Loa (eye worm)	TAR-binding protein	0.0062	0.2769	0.2728
Trichomonas vaginalis	pyruvate-flavodoxin oxidoreductase, putative	0.0019	0.0176	0.5
Mycobacterium tuberculosis	Probable oxidoreductase (beta subunit)	0.0019	0.0176	0.0249
Entamoeba histolytica	acyl-coA synthetase, putative	0.0023	0.0414	0.2334
Brugia malayi	RNA recognition motif domain containing protein	0.0062	0.2769	0.2457
Leishmania major	putative pyruvate/indole-pyruvate carboxylase, putative	0.0076	0.3611	1
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0023	0.0414	0.0509
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.2769	0.3357
Trichomonas vaginalis	pyruvate-flavodoxin oxidoreductase, putative	0.0019	0.0176	0.5
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0414	0.0509
Mycobacterium leprae	PROBABLE ACETOLACTATE SYNTHASE (LARGE SUBUNIT) ILVB (ACETOHYDROXY-ACID SYNTHASE)	0.0133	0.7054	1
Mycobacterium ulcerans	hypothetical protein	0.0133	0.7054	1
Mycobacterium ulcerans	acetolactate synthase large subunit IlvB	0.0076	0.3611	0.5079
Mycobacterium tuberculosis	Probable acetolactate synthase IlvG (acetohydroxy-acid synthase)(ALS)	0.0133	0.7054	1
Mycobacterium ulcerans	2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate synthase	0.0024	0.0435	0.054
Trypanosoma cruzi	phosphonopyruvate decarboxylase, putative	0.0043	0.1606	0.5
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0181	1	1
Brugia malayi	hypothetical protein	0.0036	0.1196	0.0816
Trypanosoma brucei	phosphonopyruvate decarboxylase-like protein, putative	0.0043	0.1606	0.5
Treponema pallidum	pyruvate oxidoreductase	0.0019	0.0176	0.5
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0023	0.0414	0.2334
Schistosoma mansoni	acetolactate synthase	0.0114	0.5883	1
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.2769	0.3357
Brugia malayi	TAR-binding protein	0.0062	0.2769	0.2457
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0414	0.0358
Echinococcus granulosus	tar DNA binding protein	0.0062	0.2769	1
Mycobacterium tuberculosis	Probable oxalyl-CoA decarboxylase OxcA	0.0133	0.7054	1
Schistosoma mansoni	acetolactate synthase	0.0114	0.5883	1
Mycobacterium ulcerans	hypothetical protein	0.0043	0.1606	0.2214
Mycobacterium tuberculosis	Acetolactate synthase (large subunit) IlvB1 (acetohydroxy-acid synthase)	0.0057	0.2448	0.347

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 19.2 nM	Inhibition of wild type Nicotiana tabacum (tobacco) GST-tagged acetolactate synthase expressed in Escherichia coli by modified Westerfeld method	ChEMBL.	10329466

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: CHEMBL2269031

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1841072