TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 303.265 | Formula: C12H17NO8
H donors: 5 H acceptors: 6 LogP: -5.29 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)C[C@]12O[C@H]3[C@@H]([C@H]1CN[C@@H]2C(=O)O)OC[C@@H]([C@@H]3O)O
InChi: 1S/C12H17NO8/c14-5-3-20-8-4-2-13-10(11(18)19)12(4,1-6(15)16)21-9(8)7(5)17/h4-5,7-10,13-14,17H,1-3H2,(H,15,16)(H,18,19)/t4-,5+,7+,8-,9-,10-,12+/m1/s1
InChiKey: CJFLTILDUCULHG-NMTMTVDKSA-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
Loa Loa (eye worm)	hypothetical protein	0.0276	0.1646	0.1628
Entamoeba histolytica	P-glycoprotein-2	0.0012	0.0023	0.5
Echinococcus multilocularis	neuroligin	0.0276	0.1646	0.1646
Plasmodium vivax	lysine-specific histone demethylase 1, putative	0.0021	0.0076	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0012	0.0023	0.0138
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0012	0.0023	0.0138
Brugia malayi	Carboxylesterase family protein	0.0276	0.1646	0.1627
Entamoeba histolytica	P-glycoprotein 5, putative	0.0012	0.0023	0.5
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.0012	0.0023	0.0138
Echinococcus multilocularis		0.0021	0.0076	0.0076
Onchocerca volvulus		0.0276	0.1646	1
Schistosoma mansoni	Lysine-specific histone demethylase 1	0.0021	0.0076	0.0054
Echinococcus granulosus	multidrug resistance protein 1	0.0012	0.0023	0.0023
Plasmodium falciparum	lysine-specific histone demethylase 1, putative	0.0021	0.0076	1
Toxoplasma gondii	histone lysine-specific demethylase LSD1/BHC110/KDMA1A	0.0021	0.0076	1
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.0297	0.1776	1
Brugia malayi	hypothetical protein	0.0021	0.0076	0.0054
Entamoeba histolytica	P-glycoprotein-5	0.0012	0.0023	0.5
Trichomonas vaginalis	ABC transporter, putative	0.0012	0.0023	0.0138
Chlamydia trachomatis	protoporphyrinogen oxidase	0.0021	0.0076	1
Toxoplasma gondii	histone lysine-specific demethylase	0.0021	0.0076	1
Trichomonas vaginalis	abcb9, putative	0.0012	0.0023	0.0138
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0076	0.0055
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.0012	0.0023	0.0138
Schistosoma mansoni	acetylcholinesterase	0.0276	0.1646	0.1627
Echinococcus multilocularis	multidrug resistance protein 1	0.0012	0.0023	0.0023
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0012	0.0023	0.0023
Trichomonas vaginalis	abcb9, putative	0.0012	0.0023	0.0138
Loa Loa (eye worm)	carboxylesterase	0.0276	0.1646	0.1628
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0012	0.0023	0.0023
Brugia malayi	Carboxylesterase family protein	0.0276	0.1646	0.1627
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0012	0.0023	0.0138
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0076	0.0055
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0012	0.0023	0.0023
Echinococcus multilocularis	acetylcholinesterase	0.1631	1	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0012	0.0023	0.0138
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0012	0.0023	0.0138
Onchocerca volvulus		0.0276	0.1646	1
Plasmodium vivax	hypothetical protein, conserved	0.0021	0.0076	1
Plasmodium vivax	hypothetical protein, conserved	0.0021	0.0076	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.1631	1	1
Echinococcus granulosus	multidrug resistance protein 1	0.0012	0.0023	0.0023
Echinococcus granulosus	para nitrobenzyl esterase	0.0276	0.1646	0.1646
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0012	0.0023	0.0138
Brugia malayi	amine oxidase, flavin-containing family protein	0.0021	0.0076	0.0054
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0012	0.0023	0.0138
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0012	0.0023	0.0138
Echinococcus granulosus	lysine specific histone demethylase 1A	0.0021	0.0076	0.0076
Loa Loa (eye worm)	hypothetical protein	0.0276	0.1646	0.1628
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0012	0.0023	0.0138
Echinococcus multilocularis	para nitrobenzyl esterase	0.0276	0.1646	0.1646
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0012	0.0023	0.0023
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0012	0.0023	0.0138
Echinococcus multilocularis	acetylcholinesterase	0.1631	1	1
Loa Loa (eye worm)	hypothetical protein	0.1631	1	1
Schistosoma mansoni	amine oxidase	0.0021	0.0076	0.0054
Loa Loa (eye worm)	carboxylesterase	0.0276	0.1646	0.1628
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0276	0.1646	0.9993
Echinococcus granulosus	lysine specific histone demethylase 1A	0.0021	0.0076	0.0076
Trichomonas vaginalis	taga, putative	0.0012	0.0023	0.0138
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0276	0.1646	0.9993
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0012	0.0023	0.0023
Echinococcus granulosus	multidrug resistance protein 1	0.0012	0.0023	0.0023
Brugia malayi	SWIRM domain containing protein	0.0021	0.0076	0.0054
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0012	0.0023	0.0138
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0023	0.0001
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0012	0.0023	0.0138
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.0297	0.1776	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0276	0.1646	0.1627
Entamoeba histolytica	P-glyco protein 6, putative	0.0012	0.0023	0.5
Echinococcus granulosus	5'partial\|ATP binding cassette sub family B	0.0012	0.0022	0.0022
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0076	0.0055
Brugia malayi	Carboxylesterase family protein	0.0276	0.1646	0.1627
Echinococcus granulosus	acetylcholinesterase	0.1631	1	1
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0276	0.1646	0.1646
Echinococcus multilocularis	multidrug resistance protein 1	0.0012	0.0023	0.0023
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0012	0.0023	0.0138
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0012	0.0023	0.0138
Echinococcus granulosus	carboxylesterase 5A	0.1631	1	1
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0012	0.0023	0.0138
Loa Loa (eye worm)	hypothetical protein	0.0276	0.1646	0.1628
Brugia malayi	Carboxylesterase family protein	0.0276	0.1646	0.1627
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0012	0.0023	0.0138
Entamoeba histolytica	P-glycoprotein-2	0.0012	0.0023	0.5
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0276	0.1646	0.1627
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0076	0.0055
Plasmodium falciparum	protoporphyrinogen oxidase	0.0021	0.0076	1
Entamoeba histolytica	P-glycoprotein-1	0.0012	0.0023	0.5
Leishmania major	UDP-galactopyranose mutase	0.0021	0.0076	1
Loa Loa (eye worm)	hypothetical protein	0.0276	0.1646	0.1628
Loa Loa (eye worm)	hypothetical protein	0.0276	0.1646	0.1628
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0012	0.0023	0.0138
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0012	0.0023	0.0023
Mycobacterium tuberculosis	Possible oxidoreductase	0.0021	0.0076	0.0331
Schistosoma mansoni	amine oxidase	0.0021	0.0076	0.0054
Loa Loa (eye worm)	ATP-binding cassette sub-family B member 2	0.0012	0.0023	0.0001
Mycobacterium leprae	PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO)	0.0021	0.0076	0.5
Loa Loa (eye worm)	acetylcholinesterase 1	0.1631	1	1
Plasmodium vivax	protoporphyrinogen oxidase, putative	0.0021	0.0076	1
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0276	0.1646	0.1646
Trichomonas vaginalis	spcc417.12 protein, putative	0.0276	0.1646	1
Echinococcus granulosus	acetylcholinesterase	0.1631	1	1
Trichomonas vaginalis	ABC transporter, putative	0.0012	0.0023	0.0138
Loa Loa (eye worm)	hypothetical protein	0.1631	1	1
Loa Loa (eye worm)	hypothetical protein	0.0276	0.1646	0.1628
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0276	0.1646	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0012	0.0023	0.0138
Onchocerca volvulus		0.0276	0.1646	1
Trichomonas vaginalis	ABC transporter, putative	0.0012	0.0023	0.0138
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0021	0.0076	0.0331
Schistosoma mansoni	gliotactin	0.0276	0.1646	0.1627
Trypanosoma cruzi	UDP-galactopyranose mutase	0.0021	0.0076	0.5
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0276	0.1646	0.9993
Schistosoma mansoni	BC026374 protein (S09 family)	0.0276	0.1646	0.1627
Mycobacterium ulcerans	carboxylesterase, LipT	0.0276	0.1646	0.9235
Trichomonas vaginalis	ABC transporter, putative	0.0012	0.0023	0.0138
Trichomonas vaginalis	abcb9, putative	0.0012	0.0023	0.0138
Echinococcus multilocularis	ATP binding cassette sub family B	0.0012	0.0022	0.0022
Mycobacterium tuberculosis	Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO)	0.0276	0.1647	1
Onchocerca volvulus		0.0021	0.0076	0.0331
Loa Loa (eye worm)	multidrug resistance protein 3	0.0012	0.0023	0.0001
Echinococcus multilocularis	protoporphyrinogen oxidase	0.0021	0.0076	0.0076
Echinococcus multilocularis	lysine specific histone demethylase 1A	0.0021	0.0076	0.0076
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0023	0.0001
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0012	0.0023	0.0023
Plasmodium falciparum	conserved Plasmodium protein, unknown function	0.0021	0.0076	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0012	0.0023	0.0138
Echinococcus granulosus	BC026374 protein S09 family	0.0276	0.1646	0.1646
Echinococcus granulosus	neuroligin	0.0276	0.1646	0.1646
Loa Loa (eye worm)	carboxylesterase	0.1631	1	1
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0012	0.0023	0.0023
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0076	0.0055
Onchocerca volvulus		0.0276	0.1646	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0276	0.1646	0.1627
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0012	0.0023	0.0023
Onchocerca volvulus		0.0276	0.1646	1
Schistosoma mansoni	Protoporphyrinogen oxidase chloroplast/mitochondrial precursor	0.0021	0.0076	0.0054
Loa Loa (eye worm)	hypothetical protein	0.0276	0.1646	0.1628
Brugia malayi	Carboxylesterase family protein	0.1631	1	1
Brugia malayi	hypothetical protein	0.0276	0.1646	0.1627
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0276	0.1646	0.1627
Echinococcus multilocularis	carboxylesterase 5A	0.1631	1	1
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0076	0.0055
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0012	0.0023	0.0138
Trypanosoma cruzi	UDP-galactopyranose mutase	0.0021	0.0076	0.5
Entamoeba histolytica	P-glycoprotein-2, putative	0.0012	0.0023	0.5
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0276	0.1646	0.1646

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)		Effect on neurological behavior in mouse assessed as induction of hyperactivity at 20 ug, icv up to 50 mins	ChEMBL.	20472441
Activity (binding)		Binding affinity to rat brain NMDA receptor at 10 uM by radioligand displacement assay	ChEMBL.	20472441

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: CHEMBL1164273

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 1570182