TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 350.39 | Formula: C16H18N2O5S
H donors: 1 H acceptors: 4 LogP: 3.61 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: CCCOc1cccc(c1C(=O)O)Sc1nc(OC)cc(n1)OC
InChi: 1S/C16H18N2O5S/c1-4-8-23-10-6-5-7-11(14(10)15(19)20)24-16-17-12(21-2)9-13(18-16)22-3/h5-7,9H,4,8H2,1-3H3,(H,19,20)
InChiKey: ZQDIAJKKORYIJI-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	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	thiamine pyrophosphate enzyme	Get druggable targets OG5_126899	All targets in OG5_126899
Mycobacterium leprae	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
Schistosoma mansoni	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 japonicum	ko:K01651 acetolactate synthase [EC2.2.1.6], putative	Get druggable targets OG5_126899	All targets in OG5_126899
Mycobacterium ulcerans	hypothetical protein	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
Candida albicans	Acetolactate 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
Brugia malayi	Thiamine pyrophosphate enzyme, central domain containing protein	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
Plasmodium falciparum	acyl-CoA synthetase	0.0076	0.1918	1
Toxoplasma gondii	cathepsin B	0.0052	0.1063	1
Toxoplasma gondii	thioredoxin reductase	0.0047	0.0879	0.789
Trypanosoma brucei	phosphonopyruvate decarboxylase-like protein, putative	0.0043	0.0725	0.6126
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0786	0.0606
Mycobacterium ulcerans	hypothetical protein	0.0133	0.3966	1
Mycobacterium leprae	PROBABLE ACETOLACTATE SYNTHASE (LARGE SUBUNIT) ILVB (ACETOHYDROXY-ACID SYNTHASE)	0.0133	0.3966	1
Mycobacterium ulcerans	pyruvate or indole-3-pyruvate decarboxylase Pdc	0.0076	0.1918	0.4798
Schistosoma mansoni	acetolactate synthase	0.0114	0.3269	0.3138
Loa Loa (eye worm)	hypothetical protein	0.005	0.0971	0.0795
Echinococcus multilocularis	snurportin 1	0.03	1	1
Leishmania major	putative pyruvate/indole-pyruvate carboxylase, putative	0.0076	0.1918	1
Brugia malayi	cathepsin B-like cysteine proteinase	0.0158	0.489	1
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.012	0.3492	0.8464
Giardia lamblia	Cathepsin B precursor	0.0052	0.1063	0.5
Leishmania major	trypanothione reductase	0.0047	0.0879	0.4584
Giardia lamblia	Cathepsin B precursor	0.0052	0.1063	0.5
Mycobacterium tuberculosis	Probable oxalyl-CoA decarboxylase OxcA	0.0133	0.3966	1
Plasmodium vivax	glutathione reductase, putative	0.0047	0.0879	0.3983
Trypanosoma brucei	trypanothione reductase	0.0047	0.0879	0.789
Plasmodium falciparum	thioredoxin reductase	0.0047	0.0879	0.3983
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.005	0.0971	0.166
Loa Loa (eye worm)	thiamine pyrophosphate enzyme	0.0076	0.1922	0.1765
Trypanosoma cruzi	trypanothione reductase, putative	0.0047	0.0879	0.1798
Echinococcus granulosus	cathepsin b	0.0158	0.489	0.479
Trypanosoma cruzi	phosphonopyruvate decarboxylase, putative	0.0043	0.0725	0.1484
Loa Loa (eye worm)	hypothetical protein	0.0158	0.489	0.479
Loa Loa (eye worm)	thioredoxin reductase	0.0047	0.0879	0.0701
Mycobacterium tuberculosis	Probable reductase	0.0108	0.3058	0.7061
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.0786	0.0606
Trypanosoma brucei	phosphonopyruvate decarboxylase-like protein, putative	0.0043	0.0725	0.6126
Echinococcus granulosus	cathepsin b	0.0158	0.489	0.479
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0158	0.489	1
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.012	0.3492	0.8795
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0786	0.0606
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0108	0.3058	0.7061
Brugia malayi	Thioredoxin reductase	0.0047	0.0879	0.1463
Brugia malayi	Calcitonin receptor-like protein seb-1	0.005	0.0971	0.166
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.0786	0.1265
Mycobacterium ulcerans	acetolactate synthase	0.0076	0.1918	0.4798
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0786	0.0606
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0108	0.3058	0.7061
Leishmania major	phosphonopyruvate decarboxylase-like protein	0.0043	0.0725	0.3783
Schistosoma mansoni	hypothetical protein	0.03	1	1
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0108	0.3058	0.7061
Brugia malayi	latrophilin 2 splice variant baaae	0.0034	0.0404	0.0452
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.012	0.3492	0.8464
Plasmodium vivax	acyl-CoA synthetase, putative	0.0076	0.1918	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0786	0.0606
Brugia malayi	glutathione reductase	0.0047	0.0879	0.1463
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.005	0.0971	0.0795
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0108	0.3058	0.7061
Trypanosoma cruzi	phosphonopyruvate decarboxylase, putative	0.0043	0.0725	0.1484
Loa Loa (eye worm)	glutathione reductase	0.0047	0.0879	0.0701
Brugia malayi	RNA, U transporter 1	0.008	0.2061	0.3978
Schistosoma mansoni	hypothetical protein	0.0034	0.0404	0.0216
Mycobacterium tuberculosis	Acetolactate synthase (large subunit) IlvB1 (acetohydroxy-acid synthase)	0.0057	0.1226	0.1124
Loa Loa (eye worm)	ILVBL protein	0.008	0.2077	0.1922
Echinococcus multilocularis	cathepsin b	0.0158	0.489	0.479
Mycobacterium ulcerans	hypothetical protein	0.0043	0.0725	0.1769
Mycobacterium ulcerans	putative oxalyl-CoA decarboxylase	0.0133	0.3966	1
Mycobacterium leprae	PROBABLE NADH DEHYDROGENASE NDH	0.0108	0.3058	0.7695
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0052	0.1063	1
Brugia malayi	Thiamine pyrophosphate enzyme, central domain containing protein	0.0133	0.3966	0.8033
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0158	0.489	0.479
Plasmodium falciparum	glutathione reductase	0.0047	0.0879	0.3983
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0052	0.1063	0.0888
Echinococcus multilocularis	cathepsin b	0.0158	0.489	0.479
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.03	1	1
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0047	0.0879	0.0701
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0158	0.489	0.479
Echinococcus granulosus	thioredoxin glutathione reductase	0.0047	0.0879	0.0701
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0052	0.1063	0.5543
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0052	0.1063	1
Mycobacterium tuberculosis	Probable dehydrogenase	0.0108	0.3058	0.7061
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0786	0.0606
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0052	0.1063	0.2174
Giardia lamblia	Cathepsin B precursor	0.0052	0.1063	0.5
Mycobacterium ulcerans	acetolactate synthase 1 catalytic subunit	0.0133	0.3966	1
Mycobacterium tuberculosis	Probable oxidoreductase	0.012	0.3492	0.8464
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0158	0.489	0.479
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0786	0.0606
Mycobacterium leprae	Probable Acetolactate synthase IlvG (Acetohydroxy-acid synthase)(ALS)	0.0133	0.3966	1
Entamoeba histolytica	hypothetical protein	0.0023	0	0.5
Schistosoma mansoni	acetolactate synthase	0.0114	0.3269	0.3138
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0158	0.489	0.479
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0786	0.0606
Loa Loa (eye worm)	cathepsin B	0.0052	0.1063	0.0888
Plasmodium vivax	thioredoxin reductase, putative	0.0047	0.0879	0.3983
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0404	0.0216
Mycobacterium tuberculosis	Probable acetolactate synthase IlvG (acetohydroxy-acid synthase)(ALS)	0.0133	0.3966	1
Mycobacterium ulcerans	acetolactate synthase large subunit IlvB	0.0076	0.1918	0.4798

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 6.14	Inhibition of acetolactate synthase in 6-7 days old etiolated Pisum sativum (pea) shoot	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: CHEMBL2289324

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1805356