TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 223.318 | Formula: C9H9N3S2
H donors: 1 H acceptors: 2 LogP: 2.79 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: Cc1ccc(cc1)SSc1n[nH]cn1
InChi: 1S/C9H9N3S2/c1-7-2-4-8(5-3-7)13-14-9-10-6-11-12-9/h2-6H,1H3,(H,10,11,12)
InChiKey: XBVZPIIVGBCOSK-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
Arabidopsis thaliana	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
Loa Loa (eye worm)	thiamine pyrophosphate enzyme	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	acetolactate synthase 1 catalytic subunit	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
Schistosoma japonicum	ko:K01651 acetolactate synthase [EC2.2.1.6], putative	Get druggable targets OG5_126899	All targets in OG5_126899
Schistosoma mansoni	acetolactate synthase	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
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
Mycobacterium ulcerans	hypothetical 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
Brugia malayi	Thiamine pyrophosphate enzyme, central domain containing protein	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
Candida albicans	Acetolactate synthase	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
Treponema pallidum	fructose-bisphosphate aldolase	0.0282	1	0.5
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0083	0.2022	0.4618
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0282	1	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0282	1	1
Mycobacterium ulcerans	acetolactate synthase	0.0076	0.1727	0.3482
Trypanosoma cruzi	phosphonopyruvate decarboxylase, putative	0.0043	0.0401	0.1167
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0083	0.2022	0.4618
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0282	1	1
Echinococcus multilocularis	geminin	0.0164	0.5243	1
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0138	0.421	1
Mycobacterium tuberculosis	Probable oxidoreductase	0.0093	0.2395	0.5535
Trichomonas vaginalis	CAMK family protein kinase	0.0091	0.2339	0.1943
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0282	1	1
Leishmania major	protein kinase, putative,polo-like protein kinase, putative	0.0091	0.2339	1
Loa Loa (eye worm)	thiamine pyrophosphate enzyme	0.0076	0.1733	0.7409
Trichomonas vaginalis	CAMK family protein kinase	0.0091	0.2339	0.1943
Trypanosoma brucei	phosphonopyruvate decarboxylase-like protein, putative	0.0043	0.0401	0.1167
Plasmodium falciparum	acyl-CoA synthetase	0.0076	0.1727	1
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0093	0.2395	0.1705
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0282	1	1
Echinococcus multilocularis	serine:threonine protein kinase PLK1	0.0091	0.2339	0.4281
Mycobacterium tuberculosis	Probable oxalyl-CoA decarboxylase OxcA	0.0133	0.4005	0.9497
Trypanosoma cruzi	polo-like protein kinase, putative	0.0091	0.2339	1
Brugia malayi	Thioredoxin reductase	0.0037	0.0145	0.0363
Leishmania major	phosphonopyruvate decarboxylase-like protein	0.0043	0.0401	0.1167
Mycobacterium leprae	PROBABLE ACETOLACTATE SYNTHASE (LARGE SUBUNIT) ILVB (ACETOHYDROXY-ACID SYNTHASE)	0.0133	0.4005	0.9065
Trichomonas vaginalis	CAMK family protein kinase	0.0091	0.2339	0.1943
Loa Loa (eye worm)	thioredoxin reductase	0.0037	0.0145	0.0621
Echinococcus granulosus	serine:threonine protein kinase PLK1	0.0091	0.2339	0.4281
Schistosoma mansoni	acetolactate synthase	0.0114	0.3231	0.6162
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0282	1	1
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0138	0.421	1
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.0138	0.421	1
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0083	0.2022	0.4618
Mycobacterium ulcerans	acetolactate synthase 1 catalytic subunit	0.0133	0.4005	0.9463
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0282	1	1
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0083	0.2022	0.4618
Trichomonas vaginalis	CAMK family protein kinase	0.0091	0.2339	0.1943
Mycobacterium tuberculosis	Probable reductase	0.0083	0.2022	0.4618
Trypanosoma brucei	phosphonopyruvate decarboxylase-like protein, putative	0.0043	0.0401	0.1167
Trypanosoma cruzi	polo-like protein kinase, putative	0.0091	0.2339	1
Giardia lamblia	Fructose-bisphosphate aldolase	0.0282	1	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0048	0.0611	0.1525
Schistosoma mansoni	hypothetical protein	0.0164	0.5243	1
Mycobacterium tuberculosis	Acetolactate synthase (large subunit) IlvB1 (acetohydroxy-acid synthase)	0.0057	0.0958	0.2
Mycobacterium ulcerans	pyruvate or indole-3-pyruvate decarboxylase Pdc	0.0076	0.1727	0.3482
Leishmania major	putative pyruvate/indole-pyruvate carboxylase, putative	0.0076	0.1727	0.7213
Trichomonas vaginalis	CAMK family protein kinase	0.0091	0.2339	0.1943
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0048	0.0611	0.2612
Mycobacterium tuberculosis	Probable acetolactate synthase IlvG (acetohydroxy-acid synthase)(ALS)	0.0133	0.4005	0.9497
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0282	1	1
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0611	0.2612
Trypanosoma brucei	polo-like protein kinase	0.0091	0.2339	1
Brugia malayi	serine/threonine-protein kinase plk-2	0.0091	0.2339	0.5839
Mycobacterium ulcerans	hypothetical protein	0.0133	0.4005	0.9463
Plasmodium vivax	acyl-CoA synthetase, putative	0.0076	0.1727	1
Trichomonas vaginalis	CAMK family protein kinase	0.0091	0.2339	0.1943
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0282	1	1
Loa Loa (eye worm)	PLK/PLK1 protein kinase	0.0091	0.2339	1
Mycobacterium tuberculosis	Probable dehydrogenase	0.0083	0.2022	0.4618
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0048	0.0611	0.1525
Schistosoma mansoni	acetolactate synthase	0.0114	0.3231	0.6162
Mycobacterium ulcerans	putative oxalyl-CoA decarboxylase	0.0133	0.4005	0.9463
Brugia malayi	Thiamine pyrophosphate enzyme, central domain containing protein	0.0133	0.4005	1
Loa Loa (eye worm)	glutathione reductase	0.0037	0.0145	0.0621
Trichomonas vaginalis	CAMK family protein kinase	0.0091	0.2339	0.1943
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0093	0.2395	0.5535
Onchocerca volvulus	Serine\/threonine kinase homolog	0.0091	0.2339	0.5
Trypanosoma cruzi	phosphonopyruvate decarboxylase, putative	0.0043	0.0401	0.1167
Brugia malayi	glutathione reductase	0.0037	0.0145	0.0363
Loa Loa (eye worm)	ILVBL protein	0.008	0.1905	0.8144
Toxoplasma gondii	thioredoxin reductase	0.0037	0.0145	0.5
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0093	0.2395	0.5535
Schistosoma mansoni	kinase	0.0046	0.0539	0.1029
Echinococcus granulosus	geminin	0.0164	0.5243	1
Mycobacterium leprae	Probable Acetolactate synthase IlvG (Acetohydroxy-acid synthase)(ALS)	0.0133	0.4005	0.9065
Schistosoma mansoni	hypothetical protein	0.0164	0.5243	1
Mycobacterium ulcerans	acetolactate synthase large subunit IlvB	0.0076	0.1727	0.3482
Schistosoma mansoni	serine/threonine protein kinase	0.0091	0.2339	0.446

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (binding)	= 48 %	Inhibition of wild type Arabidopsis thaliana acetohydroxyacid synthase at 1 mg/L colorimetric assay	ChEMBL.	22905906
Inhibition (binding)	= 70 %	Inhibition of wild type Arabidopsis thaliana acetohydroxyacid synthase at 3 mg/L colorimetric assay	ChEMBL.	22905906
Inhibition (binding)	= 86 %	Inhibition of wild type Arabidopsis thaliana acetohydroxyacid synthase at 10 mg/L colorimetric assay	ChEMBL.	22905906
Inhibition (binding)	= 96 %	Inhibition of wild type Arabidopsis thaliana acetohydroxyacid synthase at 100 mg/L colorimetric assay	ChEMBL.	22905906
Ki (binding)	= 4.69 uM	Inhibition of wild type Arabidopsis thaliana acetohydroxyacid synthase colorimetric assay	ChEMBL.	22905906
Ki (binding)	= 25.7 uM	Inhibition of Arabidopsis thaliana acetohydroxyacid synthase W574L mutant colorimetric assay	ChEMBL.	22905906

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: CHEMBL2230131

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1813713