TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 258.246 | Formula: C7H14O8S
H donors: 5 H acceptors: 7 LogP: -3.21 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: O[C@H]1O[C@H](CCS(=O)(=O)O)[C@H]([C@@H]([C@@H]1O)O)O
InChi: 1S/C7H14O8S/c8-4-3(1-2-16(12,13)14)15-7(11)6(10)5(4)9/h3-11H,1-2H2,(H,12,13,14)/t3-,4-,5+,6+,7+/m1/s1
InChiKey: JEOKWPMEMIBBBT-VEIUFWFVSA-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
Mycobacterium ulcerans	phenyloxazoline synthase MbtB	0.0031	0.0053	0.0599
Brugia malayi	oxidoreductase, short chain dehydrogenase/reductase family protein	0.0031	0.0053	0.0193
Mycobacterium ulcerans	hypothetical protein	0.0106	0.0879	1
Onchocerca volvulus		0.0051	0.027	0.2628
Leishmania major	mitogen activated protein kinase, putative,map kinase, putative	0.0054	0.0302	0.343
Schistosoma mansoni	hypothetical protein	0.0033	0.0076	0.0028
Mycobacterium ulcerans	bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ACP synthetase	0.0031	0.0053	0.0599
Brugia malayi	AMP-binding enzyme family protein	0.0031	0.0053	0.0193
Schistosoma mansoni	hypothetical protein	0.0179	0.1679	0.1978
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0101	0.0818	0.0931
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0101	0.0818	0.0769
Trichomonas vaginalis	CMGC family protein kinase	0.0054	0.0302	1
Brugia malayi	MH2 domain containing protein	0.0274	0.273	1
Schistosoma mansoni	hypothetical protein	0.0072	0.0501	0.0546
Toxoplasma gondii	propionate-CoA ligase	0.0031	0.0053	0.0867
Brugia malayi	AMP-binding enzyme family protein	0.0106	0.0879	0.3219
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0106	0.0879	1
Trypanosoma brucei	acetyl-CoA synthetase, putative	0.0031	0.0053	0.1747
Leishmania major	4-coumarate:coa ligase-like protein	0.0106	0.0879	1
Schistosoma mansoni	hypothetical protein	0.0179	0.1679	0.1978
Mycobacterium ulcerans	long-chain-acyl-CoA synthetase	0.0031	0.0053	0.0599
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0033	0.0076	0.0023
Loa Loa (eye worm)	cytochrome P450 family protein	0.006	0.0373	0.1366
Echinococcus granulosus	mitogen activated protein kinase	0.0054	0.0302	0.0303
Echinococcus multilocularis	GPCR, family 2	0.0033	0.0076	0.0023
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0101	0.0818	0.2996
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0075	0.0536	0.6071
Trypanosoma cruzi	PAB1-binding protein , putative	0.0029	0.0029	0.0963
Mycobacterium tuberculosis	Possible fatty-acid-CoA ligase FadD1 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0031	0.0053	0.0546
Echinococcus granulosus	microtubule associated protein 2	0.0777	0.8275	1
Loa Loa (eye worm)	AMP-binding enzyme family protein	0.0031	0.0053	0.0193
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0075	0.0536	0.6071
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0029	0.0106
Loa Loa (eye worm)	hypothetical protein	0.0106	0.0879	0.3219
Echinococcus granulosus	neuropeptide receptor	0.0112	0.0944	0.1084
Loa Loa (eye worm)	AMP-binding enzyme family protein	0.0031	0.0053	0.0193
Leishmania major	acetyl-CoA synthetase, putative	0.0031	0.0053	0.0599
Trichomonas vaginalis	CMGC family protein kinase	0.0054	0.0302	1
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0079	0.0583	0.5
Brugia malayi	MAP kinase sur-1	0.0054	0.0302	0.1104
Mycobacterium tuberculosis	Fatty-acid-CoA synthetase FadD17 (fatty-acid-CoA synthase) (fatty-acid-CoA ligase)	0.0031	0.0053	0.0546
Loa Loa (eye worm)	hypothetical protein	0.0079	0.0583	0.2136
Mycobacterium tuberculosis	Possible fatty-acid-CoA ligase FadD10 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0031	0.0053	0.0546
Mycobacterium ulcerans	acyl-CoA synthetase	0.0031	0.0053	0.0599
Brugia malayi	AMP-binding enzyme family protein	0.0031	0.0053	0.0193
Mycobacterium tuberculosis	Probable medium chain fatty-acid-CoA ligase FadD14 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0031	0.0053	0.0546
Mycobacterium ulcerans	acyl-CoA synthetase	0.0106	0.0879	1
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0033	0.0076	0.0028
Loa Loa (eye worm)	transcription factor SMAD2	0.0274	0.273	1
Echinococcus multilocularis	neuropeptide receptor	0.0112	0.0944	0.0896
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0106	0.0879	1
Onchocerca volvulus		0.0106	0.0879	1
Mycobacterium tuberculosis	Probable peptide synthetase Nrp (peptide synthase)	0.0031	0.0053	0.0546
Mycobacterium ulcerans	peptide synthetase Nrp (peptide synthase)	0.0031	0.0053	0.0599
Echinococcus granulosus	geminin	0.0179	0.1679	0.1978
Mycobacterium ulcerans	acyl-CoA synthetase	0.0106	0.0879	1
Trypanosoma cruzi	mitogen activated protein kinase 2, putative	0.0054	0.0302	1
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0031	0.0053	0.0599
Mycobacterium tuberculosis	P-hydroxybenzoyl-AMP ligase FadD22	0.0031	0.0053	0.0546
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD8 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0031	0.0053	0.0546
Loa Loa (eye worm)	hypothetical protein	0.0079	0.0583	0.2136
Brugia malayi	latrophilin 2 splice variant baaae	0.0072	0.0501	0.1837
Plasmodium falciparum	acyl-CoA synthetase	0.0079	0.0583	1
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0033	0.0076	0.0028
Brugia malayi	hypothetical protein	0.0029	0.0029	0.0106
Brugia malayi	Latrophilin receptor protein 2	0.0033	0.0076	0.0278
Brugia malayi	AMP-binding enzyme family protein	0.0031	0.0053	0.0193
Schistosoma mansoni	hypothetical protein	0.0033	0.0076	0.0028
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0106	0.0879	1
Trypanosoma cruzi	PAB1-binding protein , putative	0.0029	0.0029	0.0963
Loa Loa (eye worm)	hypothetical protein	0.0072	0.0501	0.1837
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.0054	0.0302	0.1104
Loa Loa (eye worm)	hypothetical protein	0.0106	0.0879	0.3219
Schistosoma mansoni	survival motor neuron protein	0.0051	0.027	0.0264
Mycobacterium ulcerans	acyl-CoA synthetase	0.0031	0.0053	0.0599
Mycobacterium tuberculosis	Peptide synthetase MbtF (peptide synthase)	0.0031	0.0053	0.0546
Schistosoma mansoni	microtubule-associated protein tau	0.0777	0.8275	1
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0106	0.0879	1
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0106	0.0879	1
Mycobacterium tuberculosis	Phenyloxazoline synthase MbtB (phenyloxazoline synthetase)	0.0031	0.0053	0.0546
Trypanosoma brucei	long-chain-fatty-acid-CoA ligase, putative	0.0031	0.0053	0.1747
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0033	0.0076	0.0278
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0101	0.0818	0.0931
Schistosoma mansoni	hypothetical protein	0.0033	0.0076	0.0028
Mycobacterium ulcerans	acyl-CoA synthetase	0.0031	0.0053	0.0599
Mycobacterium ulcerans	acyl-CoA synthetase	0.0106	0.0879	1
Plasmodium falciparum	acetyl-CoA synthetase, putative	0.0031	0.0053	0.0426
Mycobacterium ulcerans	O-succinylbenzoic acid--CoA ligase	0.0031	0.0053	0.0599
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0106	0.0879	1
Mycobacterium ulcerans	acetyl-CoA synthetase	0.0031	0.0053	0.0599
Schistosoma mansoni	hypothetical protein	0.0033	0.0076	0.0028
Entamoeba histolytica	acyl-coA synthetase, putative	0.0106	0.0879	1
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0053	0.0193
Echinococcus multilocularis	G protein coupled receptor 139	0.0112	0.0944	0.0896
Echinococcus multilocularis	mitogen activated protein kinase	0.0054	0.0302	0.025
Trypanosoma brucei	protein kinase, putative	0.0054	0.0302	1
Loa Loa (eye worm)	oxidoreductase	0.0031	0.0053	0.0193
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0105	0.0868	0.318
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0079	0.0583	0.6617
Plasmodium vivax	acetyl-CoA synthetase, putative	0.0031	0.0053	0.0426
Mycobacterium ulcerans	non-ribosomal peptide synthetase MbtE	0.0031	0.0053	0.0599
Schistosoma mansoni	hypothetical protein	0.0051	0.027	0.0264
Schistosoma mansoni	neuropeptide receptor	0.0112	0.0944	0.1084
Loa Loa (eye worm)	hypothetical protein	0.0079	0.0583	0.2136
Echinococcus multilocularis	microtubule associated protein 2	0.0777	0.8275	0.8266
Mycobacterium ulcerans	acyl-CoA synthetase	0.0031	0.0053	0.0599
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0101	0.0818	0.0931
Toxoplasma gondii	CMGC kinase, MAPK family (ERK) MAPK-1	0.0054	0.0302	1
Brugia malayi	acetyl-Coenzyme A synthetase 2	0.0031	0.0053	0.0193
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0101	0.0818	0.0769
Brugia malayi	AMP-binding enzyme family protein	0.0106	0.0879	0.3219
Brugia malayi	hypothetical protein	0.0249	0.2458	0.9003
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0075	0.0536	0.6071
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0106	0.0879	1
Loa Loa (eye worm)	hypothetical protein	0.0079	0.0583	0.2136
Brugia malayi	Cytochrome P450 family protein	0.006	0.0373	0.1366
Echinococcus granulosus	survival motor neuron protein 1	0.0249	0.2458	0.2925
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0033	0.0076	0.0023
Brugia malayi	AMP-binding enzyme family protein	0.0106	0.0879	0.3219
Trypanosoma cruzi	mitogen activated protein kinase 4, putative	0.0054	0.0302	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0031	0.0053	0.0599
Trypanosoma cruzi	acetyl-CoA synthetase, putative	0.0031	0.0053	0.1747
Echinococcus multilocularis	geminin	0.0179	0.1679	0.1635
Mycobacterium tuberculosis	Bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ArCP synthetase	0.0031	0.0053	0.0546
Toxoplasma gondii	AMP-binding enzyme domain-containing protein	0.0031	0.0053	0.0867
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0101	0.0818	0.0931
Loa Loa (eye worm)	hypothetical protein	0.0105	0.0868	0.318
Mycobacterium ulcerans	acyl-CoA synthetase	0.0031	0.0053	0.0599
Leishmania major	long-chain-fatty-acid-CoA ligase, putative	0.0031	0.0053	0.0599
Loa Loa (eye worm)	hypothetical protein	0.0106	0.0879	0.3219
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0106	0.0879	1
Trypanosoma cruzi	acetyl-CoA synthetase, putative	0.0031	0.0053	0.1747
Mycobacterium ulcerans	non-ribosomal peptide synthetase MbtF	0.0031	0.0053	0.0599
Toxoplasma gondii	Acetyl-coenzyme A synthetase 2, putative	0.0031	0.0053	0.0867
Trypanosoma cruzi	long-chain-fatty-acid-CoA ligase, putative	0.0031	0.0053	0.1747
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0106	0.0879	1
Schistosoma mansoni	serine/threonine protein kinase	0.0054	0.0302	0.0303
Loa Loa (eye worm)	hypothetical protein	0.0249	0.2458	0.9003
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0101	0.0818	0.2996
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0054	0.0302	1
Echinococcus multilocularis	survival motor neuron protein 1	0.0249	0.2458	0.2418
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0105	0.0868	0.318
Loa Loa (eye worm)	MH2 domain-containing protein	0.0274	0.273	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0105	0.0868	0.318
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0075	0.0536	0.6071
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0051	0.027	0.0988
Giardia lamblia	Kinase, CMGC MAPK	0.0054	0.0302	0.5
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0054	0.0302	1
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0106	0.0879	1
Plasmodium vivax	acyl-CoA synthetase, putative	0.0079	0.0583	1
Trypanosoma brucei	mitogen activated protein kinase 4, putative	0.0054	0.0302	1
Trichomonas vaginalis	CMGC family protein kinase	0.0054	0.0302	1
Echinococcus granulosus	GPCR family 2	0.0033	0.0076	0.0028
Brugia malayi	AMP-binding enzyme family protein	0.0031	0.0053	0.0193
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0079	0.0583	0.6636
Leishmania major	hypothetical protein, conserved	0.0029	0.0029	0.033
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0101	0.0818	0.0931
Trichomonas vaginalis	CMGC family protein kinase	0.0054	0.0302	1
Trypanosoma cruzi	long-chain-fatty-acid-CoA ligase, putative	0.0031	0.0053	0.1747
Mycobacterium tuberculosis	Peptide synthetase MbtE (peptide synthase)	0.0031	0.0053	0.0546
Leishmania major	4-coumarate:coa ligase-like protein	0.0106	0.0879	1
Leishmania major	4-coumarate:coa ligase-like protein	0.0106	0.0879	1
Leishmania major	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440	0.0054	0.0302	0.343
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0033	0.0076	0.0278
Leishmania major	acetyl-CoA synthetase, putative	0.0031	0.0053	0.0599
Echinococcus granulosus	mitogen activated protein kinase 3	0.0054	0.0302	0.0303
Trypanosoma brucei	PAB1-binding protein , putative	0.0029	0.0029	0.0963
Loa Loa (eye worm)	hypothetical protein	0.0079	0.0583	0.2136
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0076	0.0278
Mycobacterium ulcerans	acyl-CoA synthetase	0.0031	0.0053	0.0599
Echinococcus multilocularis	mitogen activated protein kinase 3	0.0054	0.0302	0.025
Onchocerca volvulus		0.004	0.0149	0.117
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0053	0.0193
Mycobacterium ulcerans	acyl-CoA synthetase	0.0031	0.0053	0.0599

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 2.3 10'-4M	Binding affinity to CI-M6PR	ChEMBL.	18929485

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: CHEMBL510805

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 1182080